Daily Papers

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on the coordinate system used to describe them, it is desirable to encode such symmetries in the neural operator architecture for better performance and easier learning. While encoding symmetries in the physical domain using group theory has been studied extensively, how to capture symmetries in the frequency domain is under-explored. In this work, we extend group convolutions to the frequency domain and design Fourier layers that are equivariant to rotations, translations, and reflections by leveraging the equivariance property of the Fourier transform. The resulting G-FNO architecture generalizes well across input resolutions and performs well in settings with varying levels of symmetry. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

In many neural networks, different values of the parameters may result in the same loss value. Parameter space symmetries are loss-invariant transformations that change the model parameters. Teleportation applies such transformations to accelerate optimization. However, the exact mechanism behind this algorithm's success is not well understood. In this paper, we show that teleportation not only speeds up optimization in the short-term, but gives overall faster time to convergence. Additionally, teleporting to minima with different curvatures improves generalization, which suggests a connection between the curvature of the minimum and generalization ability. Finally, we show that integrating teleportation into a wide range of optimization algorithms and optimization-based meta-learning improves convergence. Our results showcase the versatility of teleportation and demonstrate the potential of incorporating symmetry in optimization.

Symmetries such as gauge invariance and anyonic symmetry play a crucial role in quantum many-body physics. We develop a general approach to constructing gauge invariant or anyonic symmetric autoregressive neural network quantum states, including a wide range of architectures such as Transformer and recurrent neural network (RNN), for quantum lattice models. These networks can be efficiently sampled and explicitly obey gauge symmetries or anyonic constraint. We prove that our methods can provide exact representation for the ground and excited states of the 2D and 3D toric codes, and the X-cube fracton model. We variationally optimize our symmetry incorporated autoregressive neural networks for ground states as well as real-time dynamics for a variety of models. We simulate the dynamics and the ground states of the quantum link model of U(1) lattice gauge theory, obtain the phase diagram for the 2D Z_2 gauge theory, determine the phase transition and the central charge of the SU(2)_3 anyonic chain, and also compute the ground state energy of the SU(2) invariant Heisenberg spin chain. Our approach provides powerful tools for exploring condensed matter physics, high energy physics and quantum information science.

Datasets often have their intrinsic symmetries, and particular deep-learning models called equivariant or invariant models have been developed to exploit these symmetries. However, if some or all of these symmetries are only approximate, which frequently happens in practice, these models may be suboptimal due to the architectural restrictions imposed on them. We tackle this issue of approximate symmetries in a setup where symmetries are mixed, i.e., they are symmetries of not single but multiple different types and the degree of approximation varies across these types. Instead of proposing a new architectural restriction as in most of the previous approaches, we present a regularizer-based method for building a model for a dataset with mixed approximate symmetries. The key component of our method is what we call equivariance regularizer for a given type of symmetries, which measures how much a model is equivariant with respect to the symmetries of the type. Our method is trained with these regularizers, one per each symmetry type, and the strength of the regularizers is automatically tuned during training, leading to the discovery of the approximation levels of some candidate symmetry types without explicit supervision. Using synthetic function approximation and motion forecasting tasks, we demonstrate that our method achieves better accuracy than prior approaches while discovering the approximate symmetry levels correctly.

Despite the success of equivariant neural networks in scientific applications, they require knowing the symmetry group a priori. However, it may be difficult to know which symmetry to use as an inductive bias in practice. Enforcing the wrong symmetry could even hurt the performance. In this paper, we propose a framework, LieGAN, to automatically discover equivariances from a dataset using a paradigm akin to generative adversarial training. Specifically, a generator learns a group of transformations applied to the data, which preserve the original distribution and fool the discriminator. LieGAN represents symmetry as interpretable Lie algebra basis and can discover various symmetries such as the rotation group SO(n), restricted Lorentz group SO(1,3)^+ in trajectory prediction and top-quark tagging tasks. The learned symmetry can also be readily used in several existing equivariant neural networks to improve accuracy and generalization in prediction.

The construction of a theory of quantum gravity is an outstanding problem that can benefit from better understanding the laws of nature that are expected to hold in regimes currently inaccessible to experiment. Such fundamental laws can be found by considering the classical counterparts of a quantum theory. For example, conservation laws in a quantum theory often stem from conservation laws of the corresponding classical theory. In order to construct such laws, this thesis is concerned with the interplay between symmetries and conservation laws of classical field theories and their application to asymptotically flat spacetimes. This work begins with an explanation of symmetries in field theories with a focus on variational symmetries and their associated conservation laws. Boundary conditions for general relativity are then formulated on three-dimensional asymptotically flat spacetimes at null infinity using the method of conformal completion. Conserved quantities related to asymptotic symmetry transformations are derived and their properties are studied. This is done in a manifestly coordinate independent manner. In a separate step a coordinate system is introduced, such that the results can be compared to existing literature. Next, asymptotically flat spacetimes which contain both future as well as past null infinity are considered. Asymptotic symmetries occurring at these disjoint regions of three-dimensional asymptotically flat spacetimes are linked and the corresponding conserved quantities are matched. Finally, it is shown how asymptotic symmetries lead to the notion of distinct Minkowski spaces that can be differentiated by conserved quantities.

Much of the success of deep learning is drawn from building architectures that properly respect underlying symmetry and structure in the data on which they operate - a set of considerations that have been united under the banner of geometric deep learning. Often problems in the physical sciences deal with relatively small sets of points in two- or three-dimensional space wherein translation, rotation, and permutation equivariance are important or even vital for models to be useful in practice. In this work, we present rotation- and permutation-equivariant architectures for deep learning on these small point clouds, composed of a set of products of terms from the geometric algebra and reductions over those products using an attention mechanism. The geometric algebra provides valuable mathematical structure by which to combine vector, scalar, and other types of geometric inputs in a systematic way to account for rotation invariance or covariance, while attention yields a powerful way to impose permutation equivariance. We demonstrate the usefulness of these architectures by training models to solve sample problems relevant to physics, chemistry, and biology.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

Design of neural networks that incorporate symmetry is crucial for geometric deep learning. Central to this effort is the development of invariant and equivariant operations. This works presents a systematic method for constructing valid invariant and equivariant operations. It can handle inputs and outputs in the form of Cartesian tensors with different rank, as well as spherical tensors with different types. In addition, our method features a graphical representation utilizing the symmetric tensor network, which simplifies both the proofs and constructions related to invariant and equivariant functions. We also apply this approach to design the equivariant interaction message for the geometry graph neural network, and equivariant machine learning model to learn the constitutive law of materials.

When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task which displays these symmetries. Recent work in this area has successfully made use of an SE(3)-equivariant model, applying an iterative SE(3)-equivariant attention mechanism. Motivated by this application, we implement an iterative version of the SE(3)-Transformer, an SE(3)-equivariant attention-based model for graph data. We address the additional complications which arise when applying the SE(3)-Transformer in an iterative fashion, compare the iterative and single-pass versions on a toy problem, and consider why an iterative model may be beneficial in some problem settings. We make the code for our implementation available to the community.

Robot design aims at learning to create robots that can be easily controlled and perform tasks efficiently. Previous works on robot design have proven its ability to generate robots for various tasks. However, these works searched the robots directly from the vast design space and ignored common structures, resulting in abnormal robots and poor performance. To tackle this problem, we propose a Symmetry-Aware Robot Design (SARD) framework that exploits the structure of the design space by incorporating symmetry searching into the robot design process. Specifically, we represent symmetries with the subgroups of the dihedral group and search for the optimal symmetry in structured subgroups. Then robots are designed under the searched symmetry. In this way, SARD can design efficient symmetric robots while covering the original design space, which is theoretically analyzed. We further empirically evaluate SARD on various tasks, and the results show its superior efficiency and generalizability.

We present a general framework for symmetrizing an arbitrary neural-network architecture and making it equivariant with respect to a given group. We build upon the proposals of Kim et al. (2023); Kaba et al. (2023) for symmetrization, and improve them by replacing their conversion of neural features into group representations, with an optimization whose loss intuitively measures the distance between group orbits. This change makes our approach applicable to a broader range of matrix groups, such as the Lorentz group O(1, 3), than these two proposals. We experimentally show our method's competitiveness on the SO(2) image classification task, and also its increased generality on the task with O(1, 3). Our implementation will be made accessible at https://github.com/tiendatnguyen-vision/Orbit-symmetrize.

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

Anomalies in transverse Ward--Takahashi identities are studied, allowing discussion of the feasibility of anomalies arising in general non-symmetry Ward--Takahashi identities. We adopt the popular Fujikawa's method and rigorous dimensional renormalization to verify the existence of transverse anomalies to one-loop order and any loop order, respectively. The arbitrariness of coefficients of transverse anomalies is revealed, and a way out is also proposed after relating transverse anomalies to Schwinger terms and comparing symmetry and non-symmetry anomalies. Papers that claim the non-existence of transverse anomalies are reviewed to find anomalies hidden in their approaches. The role played by transverse anomalies is discussed.

We find and analyse solutions of Einstein's equations in arbitrary d dimensions and in the presence of a scalar field with a Liouville potential coupled to a Maxwell field. We consider spacetimes of cylindrical symmetry or again subspaces of dimension d-2 with constant curvature and analyse in detail the field equations and manifest their symmetries. The field equations of the full system are shown to reduce to a single or couple of ODE's which can be used to solve analytically or numerically the theory for the symmetry at hand. Further solutions can also be generated by a solution generating technique akin to the EM duality in the absence of a cosmological constant. We then find and analyse explicit solutions including black holes and gravitating solitons for the case of four dimensional relativity and the higher-dimensional oxydised 5-dimensional spacetime. The general solution is obtained for a certain relation between couplings in the case of cylindrical symmetry.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

We provide a mapping between past null and future null infinity in three-dimensional flat space, using symmetry considerations. From this we derive a mapping between the corresponding asymptotic symmetry groups. By studying the metric at asymptotic regions, we find that the mapping is energy preserving and yields an infinite number of conservation laws.

We propose a mass-dependent MOM scheme to renormalize UV divergence of unpolarized PDFs at one-loop order. This approach which is based on a once subtracted dispersion relation does not need any regulator. The overall counterterms are obtained from the imaginary part of large transverse momentum region in loop integrals. The mass-dependent characteristic of the scheme yields to mass-dependent splitting functions for the DGLAP evolution equations. While the flavor number is fixed at any renormalization scale, the decoupling theorem is automatically imposed by the mass-dependent splitting functions. The required symmetries are also automatically respected by our prescription.

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric algebra, which builds on isometries encoded as elements of the Pin(p,q,r) group. We then propose the concept of group action layers, which linearly combine object transformations using pre-specified group actions. Together with a new activation and normalization scheme, these layers serve as adjustable geometric templates that can be refined via gradient descent. Theoretical advantages are strongly reflected in the modeling of three-dimensional rigid body transformations as well as large-scale fluid dynamics simulations, showing significantly improved performance over traditional methods.

The planned space-based gravitational wave detector, LISA, will provide a fundamentally new means of studying the orbital alignment of close white dwarf binaries. However, due to the inherent symmetry of their gravitational wave signals, a fourfold degeneracy arises in the transverse projections of their angular momentum vectors. In this paper, we demonstrate that by incorporating timing information from electromagnetic observations, such as radial velocity modulations and light curves, this degeneracy can be reduced to twofold.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

We study the problem of learning equivariant neural networks via gradient descent. The incorporation of known symmetries ("equivariance") into neural nets has empirically improved the performance of learning pipelines, in domains ranging from biology to computer vision. However, a rich yet separate line of learning theoretic research has demonstrated that actually learning shallow, fully-connected (i.e. non-symmetric) networks has exponential complexity in the correlational statistical query (CSQ) model, a framework encompassing gradient descent. In this work, we ask: are known problem symmetries sufficient to alleviate the fundamental hardness of learning neural nets with gradient descent? We answer this question in the negative. In particular, we give lower bounds for shallow graph neural networks, convolutional networks, invariant polynomials, and frame-averaged networks for permutation subgroups, which all scale either superpolynomially or exponentially in the relevant input dimension. Therefore, in spite of the significant inductive bias imparted via symmetry, actually learning the complete classes of functions represented by equivariant neural networks via gradient descent remains hard.

Learning physical simulations has been an essential and central aspect of many recent research efforts in machine learning, particularly for Navier-Stokes-based fluid mechanics. Classic numerical solvers have traditionally been computationally expensive and challenging to use in inverse problems, whereas Neural solvers aim to address both concerns through machine learning. We propose a general formulation for continuous convolutions using separable basis functions as a superset of existing methods and evaluate a large set of basis functions in the context of (a) a compressible 1D SPH simulation, (b) a weakly compressible 2D SPH simulation, and (c) an incompressible 2D SPH Simulation. We demonstrate that even and odd symmetries included in the basis functions are key aspects of stability and accuracy. Our broad evaluation shows that Fourier-based continuous convolutions outperform all other architectures regarding accuracy and generalization. Finally, using these Fourier-based networks, we show that prior inductive biases, such as window functions, are no longer necessary. An implementation of our approach, as well as complete datasets and solver implementations, is available at https://github.com/tum-pbs/SFBC.

We demonstrate a universal mechanism of a class of instabilities in infrared regions for massless Abelian p-form gauge theories with topological interactions, which we call generalized chiral instabilities. Such instabilities occur in the presence of initial electric fields for the p-form gauge fields. We show that the dynamically generated magnetic fields tend to decrease the initial electric fields and result in configurations with linking numbers, which can be characterized by non-invertible global symmetries. The so-called chiral plasma instability and instabilities of the axion electrodynamics and (4+1)-dimensional Maxwell-Chern-Simons theory in electric fields can be described by the generalized chiral instabilities in a unified manner. We also illustrate this mechanism in the (2+1)-dimensional Goldstone-Maxwell model in electric field.

Recent years have seen a surprising connection between the physics of scattering amplitudes and a class of mathematical objects--the positive Grassmannian, positive loop Grassmannians, tree and loop Amplituhedra--which have been loosely referred to as "positive geometries". The connection between the geometry and physics is provided by a unique differential form canonically determined by the property of having logarithmic singularities (only) on all the boundaries of the space, with residues on each boundary given by the canonical form on that boundary. In this paper we initiate an exploration of "positive geometries" and "canonical forms" as objects of study in their own right in a more general mathematical setting. We give a precise definition of positive geometries and canonical forms, introduce general methods for finding forms for more complicated positive geometries from simpler ones, and present numerous examples of positive geometries in projective spaces, Grassmannians, and toric, cluster and flag varieties. We also illustrate a number of strategies for computing canonical forms which yield interesting representations for the forms associated with wide classes of positive geometries, ranging from the simplest Amplituhedra to new expressions for the volume of arbitrary convex polytopes.

We present the analytic evaluation of the gravitational energy and of the angular momentum flux with tidal effects for inspiraling compact binaries, at next-to-next-to-leading post-Newtoian (2PN) order, within the effective field theory diagrammatic approach. We first compute the stress-energy tensor for a binary system, that requires the evaluation of two-point Feynman integrals, up to two loops. Then, we extract the multipole moments of the system, which we present for generic orbits in center-of-mass coordinates, and which are needed for the evaluation of the total gravitational energy and the angular momentum flux, for generic orbits. Finally, we provide the expression of gauge invariant quantities such as the fluxes, and the mode amplitudes and phase of the emitted gravitational wave, for circular orbits. Our findings are useful to update earlier theoretical studies as well as related phenomenological analyses, and waveform models

Problems involving geometric data arise in a variety of fields, including computer vision, robotics, chemistry, and physics. Such data can take numerous forms, such as points, direction vectors, planes, or transformations, but to date there is no single architecture that can be applied to such a wide variety of geometric types while respecting their symmetries. In this paper we introduce the Geometric Algebra Transformer (GATr), a general-purpose architecture for geometric data. GATr represents inputs, outputs, and hidden states in the projective geometric algebra, which offers an efficient 16-dimensional vector space representation of common geometric objects as well as operators acting on them. GATr is equivariant with respect to E(3), the symmetry group of 3D Euclidean space. As a transformer, GATr is scalable, expressive, and versatile. In experiments with n-body modeling and robotic planning, GATr shows strong improvements over non-geometric baselines.

I review two classes of strong coupling problems in condensed matter physics, and describe insights gained by application of the AdS/CFT correspondence. The first class concerns non-zero temperature dynamics and transport in the vicinity of quantum critical points described by relativistic field theories. I describe how relativistic structures arise in models of physical interest, present results for their quantum critical crossover functions and magneto-thermoelectric hydrodynamics. The second class concerns symmetry breaking transitions of two-dimensional systems in the presence of gapless electronic excitations at isolated points or along lines (i.e. Fermi surfaces) in the Brillouin zone. I describe the scaling structure of a recent theory of the Ising-nematic transition in metals, and discuss its possible connection to theories of Fermi surfaces obtained from simple AdS duals.

Modelling interactions is critical in learning complex dynamical systems, namely systems of interacting objects with highly non-linear and time-dependent behaviour. A large class of such systems can be formalized as geometric graphs, i.e., graphs with nodes positioned in the Euclidean space given an arbitrarily chosen global coordinate system, for instance vehicles in a traffic scene. Notwithstanding the arbitrary global coordinate system, the governing dynamics of the respective dynamical systems are invariant to rotations and translations, also known as Galilean invariance. As ignoring these invariances leads to worse generalization, in this work we propose local coordinate frames per node-object to induce roto-translation invariance to the geometric graph of the interacting dynamical system. Further, the local coordinate frames allow for a natural definition of anisotropic filtering in graph neural networks. Experiments in traffic scenes, 3D motion capture, and colliding particles demonstrate that the proposed approach comfortably outperforms the recent state-of-the-art.

Equivariant neural networks have shown improved performance, expressiveness and sample complexity on symmetrical domains. But for some specific symmetries, representations, and choice of coordinates, the most common point-wise activations, such as ReLU, are not equivariant, hence they cannot be employed in the design of equivariant neural networks. The theorem we present in this paper describes all possible combinations of finite-dimensional representations, choice of coordinates and point-wise activations to obtain an exactly equivariant layer, generalizing and strengthening existing characterizations. Notable cases of practical relevance are discussed as corollaries. Indeed, we prove that rotation-equivariant networks can only be invariant, as it happens for any network which is equivariant with respect to connected compact groups. Then, we discuss implications of our findings when applied to important instances of exactly equivariant networks. First, we completely characterize permutation equivariant networks such as Invariant Graph Networks with point-wise nonlinearities and their geometric counterparts, highlighting a plethora of models whose expressive power and performance are still unknown. Second, we show that feature spaces of disentangled steerable convolutional neural networks are trivial representations.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Data arrives at our senses as a continuous stream, smoothly transforming from one instant to the next. These smooth transformations can be viewed as continuous symmetries of the environment that we inhabit, defining equivalence relations between stimuli over time. In machine learning, neural network architectures that respect symmetries of their data are called equivariant and have provable benefits in terms of generalization ability and sample efficiency. To date, however, equivariance has been considered only for static transformations and feed-forward networks, limiting its applicability to sequence models, such as recurrent neural networks (RNNs), and corresponding time-parameterized sequence transformations. In this work, we extend equivariant network theory to this regime of `flows' -- one-parameter Lie subgroups capturing natural transformations over time, such as visual motion. We begin by showing that standard RNNs are generally not flow equivariant: their hidden states fail to transform in a geometrically structured manner for moving stimuli. We then show how flow equivariance can be introduced, and demonstrate that these models significantly outperform their non-equivariant counterparts in terms of training speed, length generalization, and velocity generalization, on both next step prediction and sequence classification. We present this work as a first step towards building sequence models that respect the time-parameterized symmetries which govern the world around us.

In this work, we investigate hot, isentropic compact stars in the limiting cases of static and maximally rotating configurations, focusing on how variations in the symmetry energy of the equation of state derived from covariant density functional theory affect stellar properties. We consider both nucleonic and hyperonic matter with systematically varied symmetry energy slopes, fixed entropies per baryon s / k_B=1 and 3, and electron fractions Y_e=0.1 and Y_e=0.4, representative of conditions in binary neutron star mergers and proto-neutron stars. We compute and analyze mass--radius and moment--of--inertia--mass relations, as well as the dependence of the Keplerian (mass-shedding) frequency on mass, angular momentum, and the ratio of kinetic to gravitational energy. Furthermore, we show that several universal relations between global properties remain valid across both nucleonic and hyperonic equations of state with varying symmetry energy, both in the static and Keplerian limit, and for various combinations of the fixed entropy and electron fraction.

This paper introduces Multi-Agent MDP Homomorphic Networks, a class of networks that allows distributed execution using only local information, yet is able to share experience between global symmetries in the joint state-action space of cooperative multi-agent systems. In cooperative multi-agent systems, complex symmetries arise between different configurations of the agents and their local observations. For example, consider a group of agents navigating: rotating the state globally results in a permutation of the optimal joint policy. Existing work on symmetries in single agent reinforcement learning can only be generalized to the fully centralized setting, because such approaches rely on the global symmetry in the full state-action spaces, and these can result in correspondences across agents. To encode such symmetries while still allowing distributed execution we propose a factorization that decomposes global symmetries into local transformations. Our proposed factorization allows for distributing the computation that enforces global symmetries over local agents and local interactions. We introduce a multi-agent equivariant policy network based on this factorization. We show empirically on symmetric multi-agent problems that globally symmetric distributable policies improve data efficiency compared to non-equivariant baselines.

Variational algorithms require architectures that naturally constrain the optimisation space to run efficiently. In geometric quantum machine learning, one achieves this by encoding group structure into parameterised quantum circuits to include the symmetries of a problem as an inductive bias. However, constructing such circuits is challenging as a concrete guiding principle has yet to emerge. In this paper, we propose the use of spin networks, a form of directed tensor network invariant under a group transformation, to devise SU(2) equivariant quantum circuit ans\"atze -- circuits possessing spin rotation symmetry. By changing to the basis that block diagonalises SU(2) group action, these networks provide a natural building block for constructing parameterised equivariant quantum circuits. We prove that our construction is mathematically equivalent to other known constructions, such as those based on twirling and generalised permutations, but more direct to implement on quantum hardware. The efficacy of our constructed circuits is tested by solving the ground state problem of SU(2) symmetric Heisenberg models on the one-dimensional triangular lattice and on the Kagome lattice. Our results highlight that our equivariant circuits boost the performance of quantum variational algorithms, indicating broader applicability to other real-world problems.

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

In physics, Lagrangians provide a systematic way to describe laws governing physical systems. In the context of particle physics, they encode the interactions and behavior of the fundamental building blocks of our universe. By treating Lagrangians as complex, rule-based constructs similar to linguistic expressions, we trained a transformer model -- proven to be effective in natural language tasks -- to predict the Lagrangian corresponding to a given list of particles. We report on the transformer's performance in constructing Lagrangians respecting the Standard Model SU(3)times SU(2)times U(1) gauge symmetries. The resulting model is shown to achieve high accuracies (over 90\%) with Lagrangians up to six matter fields, with the capacity to generalize beyond the training distribution, albeit within architectural constraints. We show through an analysis of input embeddings that the model has internalized concepts such as group representations and conjugation operations as it learned to generate Lagrangians. We make the model and training datasets available to the community. An interactive demonstration can be found at: https://huggingface.co/spaces/JoseEliel/generate-lagrangians.

The parameter space for any fixed architecture of feedforward ReLU neural networks serves as a proxy during training for the associated class of functions - but how faithful is this representation? It is known that many different parameter settings can determine the same function. Moreover, the degree of this redundancy is inhomogeneous: for some networks, the only symmetries are permutation of neurons in a layer and positive scaling of parameters at a neuron, while other networks admit additional hidden symmetries. In this work, we prove that, for any network architecture where no layer is narrower than the input, there exist parameter settings with no hidden symmetries. We also describe a number of mechanisms through which hidden symmetries can arise, and empirically approximate the functional dimension of different network architectures at initialization. These experiments indicate that the probability that a network has no hidden symmetries decreases towards 0 as depth increases, while increasing towards 1 as width and input dimension increase.

We show that pairs of widely separated interferometers are advantageous for measuring the Stokes parameter V of a stochastic background of gravitational waves. This parameter characterizes asymmetry of amplitudes of right- and left-handed waves and generation of the asymmetry is closely related to parity violation in the early universe. The advantageous pairs include LIGO(Livingston)-LCGT and AIGO-Virgo that are relatively insensitive to Omega_GW (the simple intensity of the background). Using at least three detectors, information of the intensity Omega_GW and the degree of asymmetry V can be separately measured.

It is well known that there is a particle-hole symmetry for spin-polarized electrons with two-body interactions in a partially filled Landau level, which becomes exact in the limit where the cyclotron energy is large compared to the interaction strength, so one can ignore mixing between Landau levels. This symmetry is explicit in the description of a half-filled Landau level recently introduced by D. T. Son, using Dirac fermions, but it was thought to be absent in the older fermion-Chern- Simons approach, developed by Halperin, Lee, and Read and subsequent authors. We show here, however, that when properly evaluated, the Halperin, Lee, Read (HLR) theory gives results for long-wavelength low-energy physical properties, including the Hall conductance in the presence of impurities and the positions of minima in the magnetoroton spectra for fractional quantized Hall states close to half-filling, that are identical to predictions of the Dirac formulation. In fact, the HLR theory predicts an emergent particle-hole symmetry near half filling, even when the cyclotron energy is finite.

We propose, implement, and compare with competitors a new architecture of equivariant neural networks based on geometric (Clifford) algebras: Generalized Lipschitz Group Equivariant Neural Networks (GLGENN). These networks are equivariant to all pseudo-orthogonal transformations, including rotations and reflections, of a vector space with any non-degenerate or degenerate symmetric bilinear form. We propose a weight-sharing parametrization technique that takes into account the fundamental structures and operations of geometric algebras. Due to this technique, GLGENN architecture is parameter-light and has less tendency to overfitting than baseline equivariant models. GLGENN outperforms or matches competitors on several benchmarking equivariant tasks, including estimation of an equivariant function and a convex hull experiment, while using significantly fewer optimizable parameters.

We show how the Schur-Weyl duality that exists between the partition algebra and the symmetric group results in a stronger theoretical foundation for characterising all of the possible permutation equivariant neural networks whose layers are some tensor power of the permutation representation M_n of the symmetric group S_n. In doing so, we unify two separate bodies of literature, and we correct some of the major results that are now widely quoted by the machine learning community. In particular, we find a basis of matrices for the learnable, linear, permutation equivariant layer functions between such tensor power spaces in the standard basis of M_n by using an elegant graphical representation of a basis of set partitions for the partition algebra and its related vector spaces. Also, we show how we can calculate the number of weights that must appear in these layer functions by looking at certain paths through the McKay quiver for M_n. Finally, we describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.

Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly focused on group equivariant convolutions, building on the result that group equivariant linear maps are necessarily convolutions. In this work, we extend the scope of the literature to self-attention, that is emerging as a prominent building block of deep learning models. We propose the LieTransformer, an architecture composed of LieSelfAttention layers that are equivariant to arbitrary Lie groups and their discrete subgroups. We demonstrate the generality of our approach by showing experimental results that are competitive to baseline methods on a wide range of tasks: shape counting on point clouds, molecular property regression and modelling particle trajectories under Hamiltonian dynamics.

Symmetric Positive Definite (SPD) matrices are ubiquitous in data analysis under the form of covariance matrices or correlation matrices. Several O(n)-invariant Riemannian metrics were defined on the SPD cone, in particular the kernel metrics introduced by Hiai and Petz. The class of kernel metrics interpolates between many classical O(n)-invariant metrics and it satisfies key results of stability and completeness. However, it does not contain all the classical O(n)-invariant metrics. Therefore in this work, we investigate super-classes of kernel metrics and we study which key results remain true. We also introduce an additional key result called cometric-stability, a crucial property to implement geodesics with a Hamiltonian formulation. Our method to build intermediate embedded classes between O(n)-invariant metrics and kernel metrics is to give a characterization of the whole class of O(n)-invariant metrics on SPD matrices and to specify requirements on metrics one by one until we reach kernel metrics. As a secondary contribution, we synthesize the literature on the main O(n)-invariant metrics, we provide the complete formula of the sectional curvature of the affine-invariant metric and the formula of the geodesic parallel transport between commuting matrices for the Bures-Wasserstein metric.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We study primordial gravitational waves produced during inflation in quantum gravity at a Lifshitz point proposed by Ho{rmr}ava. Assuming power-counting renormalizability, foliation preserving diffeomorphism invariance, and the condition of detailed balance, we show that primordial gravitational waves are circularly polarized due to parity violation. The chirality of primordial gravitational waves is a quite robust prediction of quantum gravity at a Lifshitz point which can be tested through observations of cosmic microwave background radiation and stochastic gravitational waves.

We allow the Higgs field Phi to interact with a dilaton field chi of the background spacetime via the coupling chi^2,Phi^daggerPhi. Upon spontaneous gauge symmetry breaking, the Higgs VEV becomes proportional to chi. While traditionally this linkage is employed to make the Planck mass and particle masses dependent on chi, we present an textit alternative mechanism: the Higgs VEV will be used to construct Planck's constant hbar and speed of light c. Specifically, each open set vicinity of a given point x^* on the spacetime manifold is equipped with a replica of the Glashow-Weinberg-Salam action operating with its own effective values of hbar_* and c_* per hbar_*proptochi^{-1/2}(x^*) and c_*proptochi^{1/2}(x^*), causing these ``fundamental constants'' to vary alongside the dynamical field chi. Moreover, in each open set around x^*, the prevailing value chi(x^*) determines the length and time scales for physical processes occurring in this region as lproptochi^{-1}(x^*) and tauproptochi^{-3/2}(x^*). This leads to an textit anisotropic relation tau^{-1}propto l^{-3/2} between the rate of clocks and the length of rods, resulting in a distinct set of novel physical phenomena. For late-time cosmology, the variation of c along the trajectory of light waves from distant supernovae towards the Earth-based observer necessitates modifications to the Lema\^itre redshift relation and the Hubble law. These modifications are capable of: (1) Accounting for the Pantheon Catalog of SNeIa through a declining speed of light in an expanding Einstein--de Sitter universe, thus avoiding the need for dark energy; (2) Revitalizing Blanchard-Douspis-Rowan-Robinson-Sarkar's CMB power spectrum analysis that bypassed dark energy [A&A 412, 35 (2003)]; and (3) Resolving the H_0 tension without requiring a dynamical dark energy component.

In the present paper we study the singularity structure of the exterior field of neutron stars with the aid of the four-parameter exact solution of the Einstein-Maxwell equations. The complete analysis of this problem in the generic case becomes possible due to the implementation of the novel analytical approach to the resolution of the singularity condition, and it shows the absence of the ring singularities off the symmetry axis in the positive mass case, as well as the possibility of the removal of the ring singularity by a strong magnetic field in the negative mass case. The solution takes an extraordinarily simple form in the equatorial plane, very similar to that of the Kerr solution, which makes it most suitable for astrophysical applications as the simplest model of a rotating magnetized deformed mass. It also provides a nontrivial example confirming a recent claim that the varphi component of the electromagnetic four-potential has features inconsistent with the intrinsic properties of the electrovac metric, while the magnetic field is represented correctly by the t component of the dual electromagnetic four-potential.

We find candidate macroscopic gravity duals for scale-invariant but non-Lorentz invariant fixed points, which do not have particle number as a conserved quantity. We compute two-point correlation functions which exhibit novel behavior relative to their AdS counterparts, and find holographic renormalization group flows to conformal field theories. Our theories are characterized by a dynamical critical exponent z, which governs the anisotropy between spatial and temporal scaling t to lambda^z t, x to lambda x; we focus on the case with z=2. Such theories describe multicritical points in certain magnetic materials and liquid crystals, and have been shown to arise at quantum critical points in toy models of the cuprate superconductors. This work can be considered a small step towards making useful dual descriptions of such critical points.

The Weak Gravity Conjecture has recently been re-formulated in terms of a particle with non-negative self-binding energy. Because of the dual conformal field theory (CFT) formulation in the anti-de Sitter space the conformal dimension Delta (Q) of the lowest-dimension operator with charge Q under some global U(1) symmetry must be a convex function of Q. This property has been conjectured to hold for any (unitary) conformal field theory and generalized to larger global symmetry groups. Here we refine and further test the convex charge conjecture via semiclassical computations for fixed charge sectors of different theories in different dimensions. We analyze the convexity properties of the leading and next-to-leading order terms stemming from the semiclassical computation, de facto, extending previous tests beyond the leading perturbative contributions and to arbitrary charges. In particular, the leading contribution is sufficient to test convexity in the semiclassical computations. We also consider intriguing cases in which the models feature a transition from real to complex conformal dimensions either as a function of the charge or number of matter fields. As a relevant example of the first kind, we investigate the O(N) model in 4+epsilon dimensions. As an example of the second type we consider the U(N)times U(M) model in 4-epsilon dimensions. Both models display a rich dynamics where, by changing the number of matter fields and/or charge, one can achieve dramatically different physical regimes. We discover that whenever a complex conformal dimension appears, the real part satisfies the convexity property.

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Using two benchmark models containing extended scalar sectors beyond the Standard Model, we study deep learning techniques to enhance the sensitivity of resonant triple Higgs boson searches in the fully hadronic 6b channel, which suffers from the combinatorial challenge of reconstructing the Higgs bosons correctly from the multiple b-jets. More specifically, we employ the framework of Symmetry Preserving Attention Network (Spa-Net), which takes into account the permutational symmetry when a correct pairing of b-jets is achieved, to tackle both jet pairing and event classification. Significantly improved efficiency is achieved in signal and background discrimination. When comparing with the conventional Dense Neural Networks, Spa-Net results in up to 40\% more stringent limits on resonant production cross-sections. These results highlight the potential of using advanced machine learning techniques to significantly improve the sensitivity of triple Higgs boson searches in the fully hadronic channel.

The enduring legacy of Euclidean geometry underpins classical machine learning, which, for decades, has been primarily developed for data lying in Euclidean space. Yet, modern machine learning increasingly encounters richly structured data that is inherently nonEuclidean. This data can exhibit intricate geometric, topological and algebraic structure: from the geometry of the curvature of space-time, to topologically complex interactions between neurons in the brain, to the algebraic transformations describing symmetries of physical systems. Extracting knowledge from such non-Euclidean data necessitates a broader mathematical perspective. Echoing the 19th-century revolutions that gave rise to non-Euclidean geometry, an emerging line of research is redefining modern machine learning with non-Euclidean structures. Its goal: generalizing classical methods to unconventional data types with geometry, topology, and algebra. In this review, we provide an accessible gateway to this fast-growing field and propose a graphical taxonomy that integrates recent advances into an intuitive unified framework. We subsequently extract insights into current challenges and highlight exciting opportunities for future development in this field.

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through equivariant neural network architectures, a hard-wired inductive bias that can often lead to reduced flexibility, computational efficiency, and scalability. In this work, we introduce TransIP: Transformer-based Inter-Atomic Potentials, a novel training paradigm for interatomic potentials achieving symmetry compliance without explicit architectural constraints. Our approach guides a generic non-equivariant Transformer-based model to learn SO(3)-equivariance by optimizing its representations in the embedding space. Trained on the recent Open Molecules (OMol25) collection, a large and diverse molecular dataset built specifically for MLIPs and covering different types of molecules (including small organics, biomolecular fragments, and electrolyte-like species), TransIP attains comparable performance in machine-learning force fields versus state-of-the-art equivariant baselines. Further, compared to a data augmentation baseline, TransIP achieves 40% to 60% improvement in performance across varying OMol25 dataset sizes. More broadly, our work shows that learned equivariance can be a powerful and efficient alternative to equivariant or augmentation-based MLIP models.

Physics-Informed Neural Networks (PINNs) have emerged as a promising deep learning framework for approximating numerical solutions to partial differential equations (PDEs). However, conventional PINNs, relying on multilayer perceptrons (MLP), neglect the crucial temporal dependencies inherent in practical physics systems and thus fail to propagate the initial condition constraints globally and accurately capture the true solutions under various scenarios. In this paper, we introduce a novel Transformer-based framework, termed PINNsFormer, designed to address this limitation. PINNsFormer can accurately approximate PDE solutions by utilizing multi-head attention mechanisms to capture temporal dependencies. PINNsFormer transforms point-wise inputs into pseudo sequences and replaces point-wise PINNs loss with a sequential loss. Additionally, it incorporates a novel activation function, Wavelet, which anticipates Fourier decomposition through deep neural networks. Empirical results demonstrate that PINNsFormer achieves superior generalization ability and accuracy across various scenarios, including PINNs failure modes and high-dimensional PDEs. Moreover, PINNsFormer offers flexibility in integrating existing learning schemes for PINNs, further enhancing its performance.

In the applications of proxy-SU(3) model in the context of determining (beta,gamma) values for nuclei across the periodic table, for understanding the preponderance of triaxial shapes in nuclei with Z ge 30, it is seen that one needs not only the highest weight (hw) or leading SU(3) irreducible representation (irrep) (lambda_H, mu_H) but also the lower SU(3) irreps (lambda ,mu) such that 2lambda + mu =2lambda_H + mu_H-3r with r=0,1 and 2 [Bonatsos et al., Symmetry {\bf 16}, 1625 (2024)]. These give the next highest weight (nhw) irrep, next-to-next highest irrep (nnhw) and so on. Recently, it is shown that for nuclei with 32 le Z,N le 46, there will be not only proxy-SU(3) but also proxy-SU(4) symmetry [Kota and Sahu, Physica Scripta {\bf 99}, 065306 (2024)]. Following these developments, presented in this paper are the SU(3) irreps (lambda ,mu) with 2lambda + mu =2lambda_H + mu_H-3r, r=0,1,2 for various isotopes of Ge, Se, Kr, Sr, Zr, Mo, Ru and Pd (with 32 le N le 46) assuming good proxy-SU(4) symmetry. A simple method for obtaining the SU(3) irreps is described and applied. The tabulations for proxy-SU(3) irreps provided in this paper will be useful in further investigations of triaxial shapes in these nuclei.

The study of high-speed rotating matter is a crucial research topic in physics due to the emergence of novel phenomena. In this paper, we combined cranking covariant density functional theory (CDFT) with a similar renormalization group approach to decompose the Hamiltonian from the cranking CDFT into different Hermit components, including the non-relativistic term, the dynamical term, the spin-orbit coupling, and the Darwin term. Especially, we obtained the rotational term, the term relating to Zeeman effect-like, and the spin-rotation coupling due to consideration of rotation and spatial component of vector potential. By exploring these operators, we aim to identify novel phenomena that may occur in rotating nuclei. Signature splitting, Zeeman effect-like, spin-rotation coupling, and spin current are among the potential novelties that may arise in rotating nuclei. Additionally, we investigated the observability of these phenomena and their dependence on various factors such as nuclear deformation, rotational angular velocity, and strength of magnetic field.

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Kerr nonlinear oscillators driven by a two-photon process are promising systems to encode quantum information and to ensure a hardware-efficient scaling towards fault-tolerant quantum computation. In this paper, we show that an extra control parameter, the detuning of the two-photon drive with respect to the oscillator resonance, plays a crucial role in the properties of the defined qubit. At specific values of this detuning, we benefit from strong symmetries in the system, leading to multiple degeneracies in the spectrum of the effective confinement Hamiltonian. Overall, these degeneracies lead to a stronger suppression of bit-flip errors. We also study the combination of such Hamiltonian confinement with colored dissipation to suppress leakage outside of the bosonic code space. We show that the additional degeneracies allow us to perform fast and high-fidelity gates while preserving a strong suppression of bit-flip errors.

Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

Quantum liquids are characterized by the distinctive properties such as the low temperature behavior of heat capacity and the spectrum of low-energy quasiparticle excitations. In particular, at low temperature, Fermi liquids exhibit the zero sound, predicted by L. D. Landau in 1957 and subsequently observed in liquid He-3. In this paper, we ask a question whether such a characteristic behavior is present in theories with holographically dual description. We consider a class of gauge theories with fundamental matter fields whose holographic dual in the appropriate limit is given in terms of the Dirac-Born-Infeld action in AdS_{p+1} space. An example of such a system is the N=4 SU(N_c) supersymmetric Yang-Mills theory with N_f massless N=2 hypermultiplets at strong coupling, finite baryon number density, and low temperature. We find that these systems exhibit a zero sound mode despite having a non-Fermi liquid type behavior of the specific heat. These properties suggest that holography identifies a new type of quantum liquids.

Singular regular points often arise in differential equations describing physical phenomena such as fluid dynamics, electromagnetism, and gravitation. Traditional numerical techniques often fail or become unstable near these points, requiring the use of semi-analytical tools, such as series expansions and perturbative methods, in combination with numerical algorithms; or to invoke more sophisticated methods. In this work, we take an alternative route and leverage the power of machine learning to exploit Physics Informed Neural Networks (PINNs) as a modern approach to solving ordinary differential equations with singular points. PINNs utilize deep learning architectures to approximate solutions by embedding the differential equations into the loss function of the neural network. We discuss the advantages of PINNs in handling singularities, particularly their ability to bypass traditional grid-based methods and provide smooth approximations across irregular regions. Techniques for enhancing the accuracy of PINNs near singular points, such as adaptive loss weighting, are used in order to achieve high efficiency in the training of the network. We exemplify our results by studying four differential equations of interest in mathematics and gravitation -- the Legendre equation, the hypergeometric equation, the solution for black hole space-times in theories of Lorentz violating gravity, and the spherical accretion of a perfect fluid in a Schwarzschild geometry.

For several classes of BPS vacua, we find a procedure to modify the PDEs that imply preserved supersymmetry and the equations of motion so that they still imply the latter but not the former. In each case we trace back this supersymmetry-breaking deformation to a distinct modification of the pure spinor equations that provide a geometrical interpretation of supersymmetry. We give some concrete examples: first we generalize the Imamura class of Mink6 solutions by removing a symmetry requirement, and then derive some local and global solutions both before and after breaking supersymmetry.

We reformulate the Landau analysis of Feynman integrals with the aim of advancing the state of the art in modern particle-physics computations. We contribute new algorithms for computing Landau singularities, using tools from polyhedral geometry and symbolic/numerical elimination. Inspired by the work of Gelfand, Kapranov, and Zelevinsky (GKZ) on generalized Euler integrals, we define the principal Landau determinant of a Feynman diagram. We illustrate with a number of examples that this algebraic formalism allows to compute many components of the Landau singular locus. We adapt the GKZ framework by carefully specializing Euler integrals to Feynman integrals. For instance, ultraviolet and infrared singularities are detected as irreducible components of an incidence variety, which project dominantly to the kinematic space. We compute principal Landau determinants for the infinite families of one-loop and banana diagrams with different mass configurations, and for a range of cutting-edge Standard Model processes. Our algorithms build on the Julia package Landau.jl and are implemented in the new open-source package PLD.jl available at https://mathrepo.mis.mpg.de/PLD/.

Modifying the fundamental commutation relation of quantum mechanics to reflect the influence of gravity is an important approach to reconcile the contradiction between quantum field theory and general relativity. In the past two decades, researchers have conducted extensive research on geometric phase problems in non-commutative spaces, but few have mentioned the correction of geometric phase problems using the Generalized Uncertainty Principle (GUP). This paper is the first to study the phase correction of Aharonov-Bohm (AB) effect by GUP.

Physics-informed Neural Networks (PINNs) have recently achieved remarkable progress in solving Partial Differential Equations (PDEs) in various fields by minimizing a weighted sum of PDE loss and boundary loss. However, there are several critical challenges in the training of PINNs, including the lack of theoretical frameworks and the imbalance between PDE loss and boundary loss. In this paper, we present an analysis of second-order non-homogeneous PDEs, which are classified into three categories and applicable to various common problems. We also characterize the connections between the training loss and actual error, guaranteeing convergence under mild conditions. The theoretical analysis inspires us to further propose MultiAdam, a scale-invariant optimizer that leverages gradient momentum to parameter-wisely balance the loss terms. Extensive experiment results on multiple problems from different physical domains demonstrate that our MultiAdam solver can improve the predictive accuracy by 1-2 orders of magnitude compared with strong baselines.

Symmetry learning has proven to be an effective approach for extracting the hidden structure of data, with the concept of equivariance relation playing the central role. However, most of the current studies are built on architectural theory and corresponding assumptions on the form of data. We propose Neural Fourier Transform (NFT), a general framework of learning the latent linear action of the group without assuming explicit knowledge of how the group acts on data. We present the theoretical foundations of NFT and show that the existence of a linear equivariant feature, which has been assumed ubiquitously in equivariance learning, is equivalent to the existence of a group invariant kernel on the dataspace. We also provide experimental results to demonstrate the application of NFT in typical scenarios with varying levels of knowledge about the acting group.

The approximation of Partial Differential Equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and non-linear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive biases of neural networks. However, they usually require very high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting issues. In addition, the fixed positions of the mesh parameters restrict their flexibility, making it challenging to accurately approximate complex PDEs. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

Manifold-valued measurements exist in numerous applications within computer vision and machine learning. Recent studies have extended Deep Neural Networks (DNNs) to manifolds, and concomitantly, normalization techniques have also been adapted to several manifolds, referred to as Riemannian normalization. Nonetheless, most of the existing Riemannian normalization methods have been derived in an ad hoc manner and only apply to specific manifolds. This paper establishes a unified framework for Riemannian Batch Normalization (RBN) techniques on Lie groups. Our framework offers the theoretical guarantee of controlling both the Riemannian mean and variance. Empirically, we focus on Symmetric Positive Definite (SPD) manifolds, which possess three distinct types of Lie group structures. Using the deformation concept, we generalize the existing Lie groups on SPD manifolds into three families of parameterized Lie groups. Specific normalization layers induced by these Lie groups are then proposed for SPD neural networks. We demonstrate the effectiveness of our approach through three sets of experiments: radar recognition, human action recognition, and electroencephalography (EEG) classification. The code is available at https://github.com/GitZH-Chen/LieBN.git.

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation.

In the 3-3-1 model with right-handed neutrinos, three triplets of scalars engender the correct sequence of symmetry breaking, SU(3)_C times SU(3)_L times U(1)_X rightarrow SU(3)_C times SU(2)_L times U(1)_Y rightarrow SU(3)_C times U(1)_{EM}, generating mass for all fermions, except neutrinos. Tiny neutrino masses may be achieved by adding one sextet of scalars to the original scalar content. As consequence, it emerges a very complex scalar sector, involving terms that violate lepton number explicitly, too. The main obstacle to the development of the phenomenology of such scenario is the knowledge of its spectrum of scalars since, now, there are 15 massive scalar particles on it. The proposal of this work is to do an exhaustive analysis of such scalar sector with lepton number being explicitly violated at low, electroweak and high energy scales by means of trilinear terms in the potential. The first case can be addressed analytically and, as a nice result, we have observed that the scalar content of such case is split into two categories: One belonging to the 331 energy scale and the other belonging to the EWSB energy scale, with the last recovering the well known THDM+triplet. For the other cases, the scalar sector can be addressed only numerically. Hence, we proposed a very general approach for the numerical study of the potential, avoiding simplifications that can make us reach conclusions without foundation. We show that, in the case of lepton number being explicitly violated at electroweak scale, it is possible to recover the same physics of the THDM+triplet, as the previous case. Among all the possibilities, we call the attention to one special case which generates the 3HDM+triplet scenario. For the last case, when lepton number is violated at high energy scale, the sextet become very massive and decouples from the original scalar content of the 3-3-1 model.

Interpretability methods are valuable only if their explanations faithfully describe the explained model. In this work, we consider neural networks whose predictions are invariant under a specific symmetry group. This includes popular architectures, ranging from convolutional to graph neural networks. Any explanation that faithfully explains this type of model needs to be in agreement with this invariance property. We formalize this intuition through the notion of explanation invariance and equivariance by leveraging the formalism from geometric deep learning. Through this rigorous formalism, we derive (1) two metrics to measure the robustness of any interpretability method with respect to the model symmetry group; (2) theoretical robustness guarantees for some popular interpretability methods and (3) a systematic approach to increase the invariance of any interpretability method with respect to a symmetry group. By empirically measuring our metrics for explanations of models associated with various modalities and symmetry groups, we derive a set of 5 guidelines to allow users and developers of interpretability methods to produce robust explanations.

We provide a full characterisation of all of the possible group equivariant neural networks whose layers are some tensor power of R^{n} for three symmetry groups that are missing from the machine learning literature: O(n), the orthogonal group; SO(n), the special orthogonal group; and Sp(n), the symplectic group. In particular, we find a spanning set of matrices for the learnable, linear, equivariant layer functions between such tensor power spaces in the standard basis of R^{n} when the group is O(n) or SO(n), and in the symplectic basis of R^{n} when the group is Sp(n).

Recent studies illustrate the correlation between the angular momenta of cosmic structures and their Lagrangian properties. However, only baryons are observable and it is unclear whether they reliably trace the cosmic angular momenta. We study the Lagrangian mass distribution, spin correlation, and predictability of dark matter, gas, and stellar components of galaxy-halo systems using IllustrisTNG, and show that the primordial segregations between components are typically small. Their protoshapes are also similar in terms of the statistics of moment of inertia tensors. Under the common gravitational potential they are expected to exert the same tidal torque and the strong spin correlations are not destroyed by the nonlinear evolution and complicated baryonic effects, as confirmed by the high-resolution hydrodynamic simulations. We further show that their late-time angular momenta traced by total gas, stars, or the central galaxies, can be reliably reconstructed by the initial perturbations. These results suggest that baryonic angular momenta can potentially be used in reconstructing the parameters and models related to the initial perturbations.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Given two homogeneous spaces of the form G_1/K and G_2/K, where G_1 and G_2 are compact simple Lie groups, we study the existence problem for G_1xG_2-invariant Einstein metrics on the homogeneous space M=G_1xG_2/K. For the large subclass C of spaces having three pairwise inequivalent isotropy irreducible summands (12 infinite families and 70 sporadic examples), we obtain that existence is equivalent to the existence of a real root for certain quartic polynomial depending on the dimensions and two Killing constants, which allows a full classification and the possibility to weigh the existence and non-existence pieces of C.

It is well established that the spectral analysis of canonically quantized four-dimensional Seiberg-Witten curves can be systematically studied via the Nekrasov-Shatashvili functions. In this paper, we explore another aspect of the relation between N=2 supersymmetric gauge theories in four dimensions and operator theory. Specifically, we study an example of an integral operator associated with Painlev\'e equations and whose spectral traces are related to correlation functions of the 2d Ising model. This operator does not correspond to a canonically quantized Seiberg-Witten curve, but its kernel can nevertheless be interpreted as the density matrix of an ideal Fermi gas. Adopting the approach of Tracy and Widom, we provide an explicit expression for its eigenfunctions via an O(2) matrix model. We then show that these eigenfunctions are computed by surface defects in SU(2) super Yang-Mills in the self-dual phase of the Omega-background. Our result also yields a strong coupling expression for such defects which resums the instanton expansion. Even though we focus on one concrete example, we expect these results to hold for a larger class of operators arising in the context of isomonodromic deformation equations.

Imposing known physical constraints, such as conservation laws, during neural network training introduces an inductive bias that can improve accuracy, reliability, convergence, and data efficiency for modeling physical dynamics. While such constraints can be softly imposed via loss function penalties, recent advancements in differentiable physics and optimization improve performance by incorporating PDE-constrained optimization as individual layers in neural networks. This enables a stricter adherence to physical constraints. However, imposing hard constraints significantly increases computational and memory costs, especially for complex dynamical systems. This is because it requires solving an optimization problem over a large number of points in a mesh, representing spatial and temporal discretizations, which greatly increases the complexity of the constraint. To address this challenge, we develop a scalable approach to enforce hard physical constraints using Mixture-of-Experts (MoE), which can be used with any neural network architecture. Our approach imposes the constraint over smaller decomposed domains, each of which is solved by an "expert" through differentiable optimization. During training, each expert independently performs a localized backpropagation step by leveraging the implicit function theorem; the independence of each expert allows for parallelization across multiple GPUs. Compared to standard differentiable optimization, our scalable approach achieves greater accuracy in the neural PDE solver setting for predicting the dynamics of challenging non-linear systems. We also improve training stability and require significantly less computation time during both training and inference stages.

Characteristic classes, which are abstract topological invariants associated with vector bundles, have become an important notion in modern physics with surprising real-world consequences. As a representative example, the incredible properties of topological insulators, which are insulators in their bulk but conductors on their surface, can be completely characterized by a specific characteristic class associated with their electronic band structure, the first Chern class. Given their importance to next generation computing and the computational challenge of calculating them using first-principles approaches, there is a need to develop machine learning approaches to predict the characteristic classes associated with a material system. To aid in this program we introduce the {Haldane bundle dataset}, which consists of synthetically generated complex line bundles on the 2-torus. We envision this dataset, which is not as challenging as noisy and sparsely measured real-world datasets but (as we show) still difficult for off-the-shelf architectures, to be a testing ground for architectures that incorporate the rich topological and geometric priors underlying characteristic classes.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

We initiate a holographic model building approach to `strange metallic' phenomenology. Our model couples a neutral Lifshitz-invariant quantum critical theory, dual to a bulk gravitational background, to a finite density of gapped probe charge carriers, dually described by D-branes. In the physical regime of temperature much lower than the charge density and gap, we exhibit anomalous scalings of the temperature and frequency dependent conductivity. Choosing the dynamical critical exponent z appropriately we can match the non-Fermi liquid scalings, such as linear resistivity, observed in strange metal regimes. As part of our investigation we outline three distinct string theory realizations of Lifshitz geometries: from F theory, from polarised branes, and from a gravitating charged Fermi gas. We also identify general features of renormalisation group flow in Lifshitz theories, such as the appearance of relevant charge-charge interactions when z geq 2. We outline a program to extend this model building approach to other anomalous observables of interest such as the Hall conductivity.

We provide a full characterisation of all of the possible alternating group (A_n) equivariant neural networks whose layers are some tensor power of R^{n}. In particular, we find a basis of matrices for the learnable, linear, A_n-equivariant layer functions between such tensor power spaces in the standard basis of R^{n}. We also describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-suited for modeling complex molecular systems. In this work, we introduce EquiHGNN, an Equivariant HyperGraph Neural Network framework that integrates symmetry-aware representations to improve molecular modeling. By enforcing the equivariance under relevant transformation groups, our approach preserves geometric and topological properties, leading to more robust and physically meaningful representations. We examine a range of equivariant architectures and demonstrate that integrating symmetry constraints leads to notable performance gains on large-scale molecular datasets. Experiments on both small and large molecules show that high-order interactions offer limited benefits for small molecules but consistently outperform 2D graphs on larger ones. Adding geometric features to these high-order structures further improves the performance, emphasizing the value of spatial information in molecular learning. Our source code is available at https://github.com/HySonLab/EquiHGNN/

Detecting a stochastic gravitational wave background, particularly radiation from individually unresolvable super-massive black hole binary systems, is one of the primary targets for Pulsar Timing Arrays. Increasingly more stringent upper limits are being set on these signals under the assumption that the background radiation is isotropic. However, some level of anisotropy may be present and the characterisation of the power at different angular scales carries important information. We show that the standard analysis for isotropic backgrounds can be generalised in a conceptually straightforward way to the case of generic anisotropic background radiation by decomposing the angular distribution of the gravitational wave power on the sky into multipole moments. We introduce the concept of generalised overlap reduction functions which characterise the effect of the anisotropy multipoles on the correlation of the timing residuals from the pulsars timed by a Pulsar Timing Array. In a search for a signal characterised by a generic anisotropy, the generalised overlap reduction functions play the role of the so-called Hellings and Downs curve used for isotropic radiation. We compute the generalised overlap reduction functions for a generic level of anisotropy and Pulsar Timing Array configuration. We also provide an order of magnitude estimate of the level of anisotropy that can be expected in the background generated by super-massive black hole binary systems.

3D modeling is moving from virtual to physical. Existing 3D generation primarily emphasizes geometries and textures while neglecting physical-grounded modeling. Consequently, despite the rapid development of 3D generative models, the synthesized 3D assets often overlook rich and important physical properties, hampering their real-world application in physical domains like simulation and embodied AI. As an initial attempt to address this challenge, we propose PhysX, an end-to-end paradigm for physical-grounded 3D asset generation. 1) To bridge the critical gap in physics-annotated 3D datasets, we present PhysXNet - the first physics-grounded 3D dataset systematically annotated across five foundational dimensions: absolute scale, material, affordance, kinematics, and function description. In particular, we devise a scalable human-in-the-loop annotation pipeline based on vision-language models, which enables efficient creation of physics-first assets from raw 3D assets.2) Furthermore, we propose PhysXGen, a feed-forward framework for physics-grounded image-to-3D asset generation, injecting physical knowledge into the pre-trained 3D structural space. Specifically, PhysXGen employs a dual-branch architecture to explicitly model the latent correlations between 3D structures and physical properties, thereby producing 3D assets with plausible physical predictions while preserving the native geometry quality. Extensive experiments validate the superior performance and promising generalization capability of our framework. All the code, data, and models will be released to facilitate future research in generative physical AI.

There exist a number of well known multiplicative generating functions for series of Schur functions. Amongst these are some related to the dual Cauchy identity whose expansion coefficients are rather simple, and in some cases periodic in parameters specifying the Schur functions. More recently similar identities have been found involving expansions in terms of characters of the symplectic group. Here these results are extended and generalised to all classical Lie groups. This is done through the derivation of explicit recurrence relations for the expansion coefficients based on the action of the Weyl groups of both the symplectic and orthogonal groups. Copious results are tabulated in the form of explicit values of the expansion coefficients as functions of highest weight parameters. An alternative approach is then based on dual pairs of symplectic and/or orthogonal groups. A byproduct of this approach is that expansions in terms of spin orthogonal group characters can always be recovered from non-spin cases.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP's weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

Large language models (LLMs) have rapidly advanced and are increasingly capable of tackling complex scientific problems, including those in physics. Despite this progress, current LLMs often fail to emulate the concise, principle-based reasoning characteristic of human experts, instead generating lengthy and opaque solutions. This discrepancy highlights a crucial gap in their ability to apply core physical principles for efficient and interpretable problem solving. To systematically investigate this limitation, we introduce PhySense, a novel principle-based physics reasoning benchmark designed to be easily solvable by experts using guiding principles, yet deceptively difficult for LLMs without principle-first reasoning. Our evaluation across multiple state-of-the-art LLMs and prompt types reveals a consistent failure to align with expert-like reasoning paths, providing insights for developing AI systems with efficient, robust and interpretable principle-based scientific reasoning.

One of the current goals of neutrino experiments is to precisely determine standard unknown oscillation parameters such as the leptonic CP phase and mass hierarchy. Lorentz invariance violation represents a potential physics factor that could influence the experiment's ability to achieve these precise determinations. This study investigates the influence of Lorentz invariance violation (LIV) on oscillation dynamics, particularly through non-isotropic CPT-violating (a^{X}_{emu}, a^{X}_{etau}, a^{X}_{mutau}) and CPT-conserving (c^{XY}_{emu}, c^{XY}_{e tau}, c^{XY}_{mu tau}) parameters within the Deep Underground Neutrino Experiment (DUNE). We analyze the impact of these parameters on the mass hierarchy (MH) and Dirac CP phase sensitivity measurements. Our findings indicate that while MH sensitivity remains relatively unaffected, only the presence of c^{XY}_{mu tau} significantly deteriorates MH sensitivity, albeit remaining above the 5 sigma threshold. Additionally, we observe a substantial compromise in CP sensitivity due to the c^{XY}_{e mu} and c^{XY}_{e tau} parameters.

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

We consider holography for d-dimensional scale invariant but non-Lorentz invariant field theories, which do not admit the full Schrodinger symmetry group. We find new realizations of the corresponding (d+1)-dimensional gravity duals, engineered with a variety of matter Lagrangians, and their finite temperature generalizations. The thermodynamic properties of the finite temperature backgrounds are precisely those expected for anisotropic, scale invariant field theories. The brane and string theory realizations of such backgrounds are briefly discussed, along with their holographic interpretation in terms of marginal but non Lorentz invariant deformations of conformal field theories. We initiate discussion of holographic renormalization in these backgrounds, and note that such systematic renormalization is necessary to obtain the correct behavior of correlation functions.

Neural networks are a powerful class of nonlinear functions that can be trained end-to-end on various applications. While the over-parametrization nature in many neural networks renders the ability to fit complex functions and the strong representation power to handle challenging tasks, it also leads to highly correlated neurons that can hurt the generalization ability and incur unnecessary computation cost. As a result, how to regularize the network to avoid undesired representation redundancy becomes an important issue. To this end, we draw inspiration from a well-known problem in physics -- Thomson problem, where one seeks to find a state that distributes N electrons on a unit sphere as evenly as possible with minimum potential energy. In light of this intuition, we reduce the redundancy regularization problem to generic energy minimization, and propose a minimum hyperspherical energy (MHE) objective as generic regularization for neural networks. We also propose a few novel variants of MHE, and provide some insights from a theoretical point of view. Finally, we apply neural networks with MHE regularization to several challenging tasks. Extensive experiments demonstrate the effectiveness of our intuition, by showing the superior performance with MHE regularization.

Underlying data structures, such as symmetries or invariances to transformations, are often exploited to improve the solution of learning tasks. However, embedding these properties in models or learning algorithms can be challenging and computationally intensive. Data augmentation, on the other hand, induces these symmetries during training by applying multiple transformations to the input data. Despite its ubiquity, its effectiveness depends on the choices of which transformations to apply, when to do so, and how often. In fact, there is both empirical and theoretical evidence that the indiscriminate use of data augmentation can introduce biases that outweigh its benefits. This work tackles these issues by automatically adapting the data augmentation while solving the learning task. To do so, it formulates data augmentation as an invariance-constrained learning problem and leverages Monte Carlo Markov Chain (MCMC) sampling to solve it. The result is a practical algorithm that not only does away with a priori searches for augmentation distributions, but also dynamically controls if and when data augmentation is applied. Our experiments illustrate the performance of this method, which achieves state-of-the-art results in automatic data augmentation benchmarks for CIFAR datasets. Furthermore, this approach can be used to gather insights on the actual symmetries underlying a learning task.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

We present a novel approach to accelerate stochastic gradient descent (SGD) by utilizing curvature information obtained from Hessian-vector products or finite differences of parameters and gradients, similar to the BFGS algorithm. Our approach involves two preconditioners: a matrix-free preconditioner and a low-rank approximation preconditioner. We update both preconditioners online using a criterion that is robust to stochastic gradient noise and does not require line search or damping. To preserve the corresponding symmetry or invariance, our preconditioners are constrained to certain connected Lie groups. The Lie group's equivariance property simplifies the preconditioner fitting process, while its invariance property eliminates the need for damping, which is commonly required in second-order optimizers. As a result, the learning rate for parameter updating and the step size for preconditioner fitting are naturally normalized, and their default values work well in most scenarios. Our proposed approach offers a promising direction for improving the convergence of SGD with low computational overhead. We demonstrate that Preconditioned SGD (PSGD) outperforms SoTA on Vision, NLP, and RL tasks across multiple modern deep-learning architectures. We have provided code for reproducing toy and large scale experiments in this paper.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

We derive the discovery potential of a leptophilic Z', and a Z' rising from a SU(3) times SU(3)_L times U(1)_N symmetry at the Compact Linear Collider (CLIC), which is planned to host e^+e^- collisions with 3 TeV center-of-mass energy. We perform an optimized selection cut strategy on the transverse momentum, pseudorapidity, and invariant mass of the dileptons in order to enhance the collider sensitivity. We find that CLIC can potentially reach a 5sigma signal of a 1-3~TeV leptophilic Z' with less than 1fb^{-1} of integrated luminosity. As for the Z' belonging to a 3-3-1 symmetry, CLIC will offer a complementary probe with the potential to impose M_{Z^prime} > 3~TeV with L=2fb^{-1}.

For robots to robustly understand and interact with the physical world, it is highly beneficial to have a comprehensive representation - modelling geometry, physics, and visual observations - that informs perception, planning, and control algorithms. We propose a novel dual Gaussian-Particle representation that models the physical world while (i) enabling predictive simulation of future states and (ii) allowing online correction from visual observations in a dynamic world. Our representation comprises particles that capture the geometrical aspect of objects in the world and can be used alongside a particle-based physics system to anticipate physically plausible future states. Attached to these particles are 3D Gaussians that render images from any viewpoint through a splatting process thus capturing the visual state. By comparing the predicted and observed images, our approach generates visual forces that correct the particle positions while respecting known physical constraints. By integrating predictive physical modelling with continuous visually-derived corrections, our unified representation reasons about the present and future while synchronizing with reality. Our system runs in realtime at 30Hz using only 3 cameras. We validate our approach on 2D and 3D tracking tasks as well as photometric reconstruction quality. Videos are found at https://embodied-gaussians.github.io/.

Strategies for the generation of periodic discrete structures with identical two-point correlation are developed. Starting from a pair of root structures, which are not related by translation, phase inversion or axis reflections, child structures of arbitrary resolution (i.e., pixel or voxel numbers) and number of phases (i.e., material phases/species) can be generated by means of trivial embedding based phase extension, application of kernels and/or phase coalescence, such that the generated structures inherit the two-point-correlation equivalence. Proofs of the inheritance property are provided by means of the Discrete Fourier Transform theory. A Python 3 implementation of the results is offered by the authors through the Github repository https://github.com/DataAnalyticsEngineering/EQ2PC in order to make the provided results reproducible and useful for all interested readers. Examples for the generation of structures are demonstrated, together with applications in the homogenization theory of periodic media.

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fr\'echet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. Code is available online at https://github.com/httk/wyckoffdiff

Machine learning frameworks for physical problems must capture and enforce physical constraints that preserve the structure of dynamical systems. Many existing approaches achieve this by integrating physical operators into neural networks. While these methods offer theoretical guarantees, they face two key limitations: (i) they primarily model local relations between adjacent time steps, overlooking longer-range or higher-level physical interactions, and (ii) they focus on forward simulation while neglecting broader physical reasoning tasks. We propose the Denoising Hamiltonian Network (DHN), a novel framework that generalizes Hamiltonian mechanics operators into more flexible neural operators. DHN captures non-local temporal relationships and mitigates numerical integration errors through a denoising mechanism. DHN also supports multi-system modeling with a global conditioning mechanism. We demonstrate its effectiveness and flexibility across three diverse physical reasoning tasks with distinct inputs and outputs.

An amplitude analysis of B^-rightarrow D^- D^0 K_S^0 decays is performed using proton-proton collision data, corresponding to an integrated luminosity of 9,fb^{-1}, collected with the LHCb detector at center-of-mass energies of 7, 8, and 13,Tekern -0.1em V. A resonant structure of spin-parity 0^+ is observed in the D^0 K_S^0 invariant-mass spectrum with a significance of 5.3,sigma. The mass and width of the state, modeled with a Breit-Wigner lineshape, are determined to be 2883pm11pm6,Mekern -0.1em V!/c^2 and 87_{-47}^{+22}pm6,Mekern -0.1em V respectively, where the first uncertainties are statistical and the second systematic. These properties and the quark content are consistent with those of the open-charm tetraquark state T_{cs 0}^{*}(2870)^0 observed previously in the D^+ K^- final state of the B^-rightarrow D^- D^+ K^- decay. This result confirms the existence of the T_{cs 0}^{*}(2870)^0 state in a new decay mode. The T_{cs1}^{*}(2900)^0 state, reported in the B^-rightarrow D^- D^+ K^- decay, is also searched for in the D^0 K_S^0 invariant-mass spectrum of the B^- rightarrow D^- D^0 K_S^0 decay, without finding evidence for it.

Multipartite entanglement, characterized by the quantum Fisher information (QFI), plays a central role in quantum-enhanced metrology and understanding quantum many-body physics. With a dynamical generalization of the Mazur-Suzuki relations, we provide a rigorous lower bound on the QFI for the thermal Gibbs states in terms of dynamical symmetries, i.e., operators with periodic time dependence. We demonstrate that this bound can be saturated when considering a complete set of dynamical symmetries. Moreover, this lower bound with dynamical symmetries can be generalized to the QFI matrix and to the QFI for the thermal pure states, predicted by the eigenstate thermalization hypothesis. Our results reveal a new perspective to detect multipartite entanglement and other generalized variances in an equilibrium system, from its nonstationary dynamical properties, and is promising for studying emergent nonequilibrium many-body physics.

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering disciplines. Most real-world physical systems across various disciplines are actually involved in multiple coupled physical fields rather than a single field. However, previous machine learning studies mainly focused on solving single-field problems, but overlooked the importance and characteristics of multiphysics problems in real world. Multiphysics PDEs typically entail multiple strongly coupled variables, thereby introducing additional complexity and challenges, such as inter-field coupling. Both benchmarking and solving multiphysics problems with machine learning remain largely unexamined. To identify and address the emerging challenges in multiphysics problems, we mainly made three contributions in this work. First, we collect the first general multiphysics dataset, the Multiphysics Bench, that focuses on multiphysics PDE solving with machine learning. Multiphysics Bench is also the most comprehensive PDE dataset to date, featuring the broadest range of coupling types, the greatest diversity of PDE formulations, and the largest dataset scale. Second, we conduct the first systematic investigation on multiple representative learning-based PDE solvers, such as PINNs, FNO, DeepONet, and DiffusionPDE solvers, on multiphysics problems. Unfortunately, naively applying these existing solvers usually show very poor performance for solving multiphysics. Third, through extensive experiments and discussions, we report multiple insights and a bag of useful tricks for solving multiphysics with machine learning, motivating future directions in the study and simulation of complex, coupled physical systems.

Learning to predict agent motions with relationship reasoning is important for many applications. In motion prediction tasks, maintaining motion equivariance under Euclidean geometric transformations and invariance of agent interaction is a critical and fundamental principle. However, such equivariance and invariance properties are overlooked by most existing methods. To fill this gap, we propose EqMotion, an efficient equivariant motion prediction model with invariant interaction reasoning. To achieve motion equivariance, we propose an equivariant geometric feature learning module to learn a Euclidean transformable feature through dedicated designs of equivariant operations. To reason agent's interactions, we propose an invariant interaction reasoning module to achieve a more stable interaction modeling. To further promote more comprehensive motion features, we propose an invariant pattern feature learning module to learn an invariant pattern feature, which cooperates with the equivariant geometric feature to enhance network expressiveness. We conduct experiments for the proposed model on four distinct scenarios: particle dynamics, molecule dynamics, human skeleton motion prediction and pedestrian trajectory prediction. Experimental results show that our method is not only generally applicable, but also achieves state-of-the-art prediction performances on all the four tasks, improving by 24.0/30.1/8.6/9.2%. Code is available at https://github.com/MediaBrain-SJTU/EqMotion.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

We investigate detailed properties of imaginary rotating matter with gluons and quarks at high temperature. Previously, we showed that imaginary rotation induces perturbative confinement of gluons at the rotation center. We perturbatively calculate the Polyakov loop potential and find inhomogeneous confinement above a certain threshold of imaginary angular velocity. We also evaluate the quark contribution to the Polyakov loop potential and confirm that spontaneous chiral symmetry breaking occurs in the perturbatively confined phase.

The classical Seiberg-Witten equations in dimensions three and four admit a natural generalization within a unified framework known as the generalized Seiberg-Witten (GSW) equations, which encompasses many important equations in gauge theory. This article proves that the averaged L^2-norm of any spinor with non-constant pointwise norm in the GSW equations on mathbb R^4 and mathbb R^3, measured over large-radius spheres, grows faster than a power of the radius, under a suitable curvature decay assumption. Separately, it is shown that if the Yang-Mills-Higgs energy of any solution of these equations is finite, then the pointwise norm of the spinor in it must converge to a non-negative constant at infinity. These two behaviors cannot occur simultaneously unless the spinor has constant pointwise norm. This work may be seen as partial generalization of results obtained by Taubes[Tau17a], and Nagy and Oliveira [NO19] for the Kapustin-Witten equations.

We present a neural flow wavefunction, Gauge-Fermion FlowNet, and use it to simulate 2+1D lattice compact quantum electrodynamics with finite density dynamical fermions. The gauge field is represented by a neural network which parameterizes a discretized flow-based transformation of the amplitude while the fermionic sign structure is represented by a neural net backflow. This approach directly represents the U(1) degree of freedom without any truncation, obeys Guass's law by construction, samples autoregressively avoiding any equilibration time, and variationally simulates Gauge-Fermion systems with sign problems accurately. In this model, we investigate confinement and string breaking phenomena in different fermion density and hopping regimes. We study the phase transition from the charge crystal phase to the vacuum phase at zero density, and observe the phase seperation and the net charge penetration blocking effect under magnetic interaction at finite density. In addition, we investigate a magnetic phase transition due to the competition effect between the kinetic energy of fermions and the magnetic energy of the gauge field. With our method, we further note potential differences on the order of the phase transitions between a continuous U(1) system and one with finite truncation. Our state-of-the-art neural network approach opens up new possibilities to study different gauge theories coupled to dynamical matter in higher dimensions.

The Sherrington-Kirkpatrick spin-glass model used the replica symmetry method to find the phase transition of the system. In 1979-1980, Parisi proposed a solution based on replica symmetry breaking (RSB), which allowed him to identify the underlying phases of complex systems such as spin-glasses. Regardless of the method used for detection, the intrinsic phase of a system exists whether or not replicas are considered. We introduce a single replica method of spin-glass phase detection using the field's variation experienced by each spin in a system configuration. This method focuses on a single replica with quenched random couplings. Each spin inevitably observes a different field from the others. Our results show that the mean and variance of fields named "Spontaneous Configurational Field" experienced by spins are suitable indicators to explore different ferromagnetic, paramagnetic, and mixed phases. To classify different phases of the system with defined indicators we have developed an algorithm based on machine learning to analyze the desired samples.

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

Collider-testable type I seesaw extensions of the Standard Model are generally protected by an approximate lepton number (LN) symmetry. Consequently, they predict pseudo-Dirac heavy neutral leptons (HNLs) composed of two nearly degenerate Majorana fields. The interference between the two mass eigenstates can induce heavy neutrino-antineutrino oscillations (NNOs) leading to observable lepton number violation (LNV), even though the LN symmetry is approximately conserved. These NNOs could be resolved in long-lived HNL searches at collider experiments, such as the proposed Future Circular e^+e^- Collider (FCC-ee) or Circular Electron Positron Collider (CEPC). However, during their Z-pole runs, the LN carried away by the light (anti)neutrinos produced alongside the HNLs prevents LNV from being observed directly. Nevertheless, NNOs materialise as oscillating signatures in final state distributions. We discuss and compare a selection of such oscillating observables, and perform a Monte Carlo simulation to assess the parameter space in which NNOs could be resolved.

We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN models incorporate trial wavefunctions that exactly satisfy boundary conditions (Dirichlet zeros at domain boundaries), and they optimize a loss functional combining the PDE residual with a normalization constraint. For the infinite well, the ground-state energy is known (E = pi^2 in dimensionless units) and held fixed in training, whereas for the finite well and barrier, the eigenenergy is treated as a trainable parameter. We use fully-connected neural networks with smooth activation functions to represent the wavefunction and demonstrate that PINNs can learn the ground-state eigenfunctions and eigenvalues for these quantum systems. The results show that the PINN-predicted wavefunctions closely match analytical solutions or expected behaviors, and the learned eigenenergies converge to known values. We present training logs and convergence of the energy parameter, as well as figures comparing the PINN solutions to exact results. The discussion addresses the performance of PINNs relative to traditional numerical methods, highlighting challenges such as convergence to the correct eigenvalue, sensitivity to initialization, and the difficulty of modeling discontinuous potentials. We also discuss the importance of the normalization term to resolve the scaling ambiguity of the wavefunction. Finally, we conclude that PINNs are a viable approach for quantum eigenvalue problems, and we outline future directions including extensions to higher-dimensional and time-dependent Schr\"odinger equations.

In this work, we embark on the thermodynamic investigation concerning a family of primary charged black holes within the context of shift and parity symmetric Beyond Horndeski gravity. Employing the Euclidean approach, we derive the functional expression for the free energy and derive the first thermodynamic law, offering a methodology to address the challenge of extracting the thermal quantities in shift-symmetric scalar tensor theories characterized by linear time dependence in the scalar field. Following the formal analysis, we provide some illustrative examples focusing on the thermal evaporation of these fascinating objects.

A Lie group is an old mathematical abstract object dating back to the XIX century, when mathematician Sophus Lie laid the foundations of the theory of continuous transformation groups. As it often happens, its usage has spread over diverse areas of science and technology many years later. In robotics, we are recently experiencing an important trend in its usage, at least in the fields of estimation, and particularly in motion estimation for navigation. Yet for a vast majority of roboticians, Lie groups are highly abstract constructions and therefore difficult to understand and to use. This may be due to the fact that most of the literature on Lie theory is written by and for mathematicians and physicists, who might be more used than us to the deep abstractions this theory deals with. In estimation for robotics it is often not necessary to exploit the full capacity of the theory, and therefore an effort of selection of materials is required. In this paper, we will walk through the most basic principles of the Lie theory, with the aim of conveying clear and useful ideas, and leave a significant corpus of the Lie theory behind. Even with this mutilation, the material included here has proven to be extremely useful in modern estimation algorithms for robotics, especially in the fields of SLAM, visual odometry, and the like. Alongside this micro Lie theory, we provide a chapter with a few application examples, and a vast reference of formulas for the major Lie groups used in robotics, including most jacobian matrices and the way to easily manipulate them. We also present a new C++ template-only library implementing all the functionality described here.

In the present work, we study the dynamical evolution of an homogeneous and anisotropic, noncommutative (NC) Bianchi I (BI) model coupled to a radiation perfect fluid. Our first motivation is determining if the present model tends to an homogeneous and isotropic NC Friedmann-Robertson-Walker (FRW) model, during its evolution. In order to simplify our task, we use the Misner parametrization of the BI metric. In terms of that parametrization the BI metric has three metric functions: the scale factor a(t) and the two parameters beta_pm (t), which measure the spatial anisotropy of the model. Our second motivation is trying to describe the present accelerated expansion of the universe using noncommutativity (NCTY). The NCTY is introduced by two nontrivial Poisson brackets between some geometrical as well as matter variables of the model. We recover the description in terms of commutative variables by introducing some variables transformations that depend on the NC parameter. Using those variables transformations, we rewrite the total NC Hamiltonian of the model in terms of commutative variables. From the resulting Hamiltonian, we obtain the dynamical equations for a generic perfect fluid. In order to solve these equations, we restrict our attention to a model where the perfect fluid is radiation. We solve, numerically, these equations and compare the NC solutions to the corresponding commutative ones. The comparison shows that the NC model may be considered as a possible candidate for describing the accelerated expansion of the universe. Finally, we obtain estimates for the NC parameter and compare the main results of the NC BI model coupled to radiation with the same NC BI model coupled to other perfect fluids. As our main result, we show that the solutions, after some time, produce an isotropic universe.

We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.

Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy. Yet, Hessians are computationally expensive to calculate and scale poorly with system size, with both quantum mechanical methods and neural networks. In this work, we demonstrate that Hessians can be predicted directly from a deep learning model, without relying on automatic differentiation or finite differences. We observe that one can construct SE(3)-equivariant, symmetric Hessians from irreducible representations (irrep) features up to degree l=2 computed during message passing in graph neural networks. This makes HIP Hessians one to two orders of magnitude faster, more accurate, more memory efficient, easier to train, and enables more favorable scaling with system size. We validate our predictions across a wide range of downstream tasks, demonstrating consistently superior performance for transition state search, accelerated geometry optimization, zero-point energy corrections, and vibrational analysis benchmarks. We open-source the HIP codebase and model weights to enable further development of the direct prediction of Hessians at https://github.com/BurgerAndreas/hip

In this paper, we consider the stability of the Lamb dipole solution of the two-dimensional Euler equations in R^{2} and question under which initial disturbance the Lamb dipole is stable, motivated by experimental work on the formation of a large vortex dipole in two-dimensional turbulence. We assume (O) odd symmetry for the x_2-variable and (N) non-negativity in the upper half plane for the initial disturbance of vorticity, and establish the stability theorem of the Lamb dipole without assuming (F) finite mass condition. The proof is based on a new variational characterization of the Lamb dipole using an improved energy inequality.

Generative machine learning methods, such as diffusion models and flow matching, have shown great potential in modeling complex system behaviors and building efficient surrogate models. However, these methods typically learn the underlying physics implicitly from data. We propose Physics-Based Flow Matching (PBFM), a novel generative framework that explicitly embeds physical constraints, both PDE residuals and algebraic relations, into the flow matching objective. We also introduce temporal unrolling at training time that improves the accuracy of the final, noise-free sample prediction. Our method jointly minimizes the flow matching loss and the physics-based residual loss without requiring hyperparameter tuning of their relative weights. Additionally, we analyze the role of the minimum noise level, sigma_{min}, in the context of physical constraints and evaluate a stochastic sampling strategy that helps to reduce physical residuals. Through extensive benchmarks on three representative PDE problems, we show that our approach yields up to an 8times more accurate physical residuals compared to FM, while clearly outperforming existing algorithms in terms of distributional accuracy. PBFM thus provides a principled and efficient framework for surrogate modeling, uncertainty quantification, and accelerated simulation in physics and engineering applications.

The dynamics of Einstein-conformally coupled Higgs field (EccH) system is investigated near the initial singularities in the presence of Friedman-Robertson--Walker symmetries. We solve the field equations asymptotically up to fourth order near the singularities analytically, and determine the solutions numerically as well. We found all the asymptotic, power series singular solutions, which are (1) solutions with a scalar polynomial curvature singularity but the Higgs field is bounded (`Small Bang'), or (2) solutions with a Milne type singularity with bounded spacetime curvature and Higgs field, or (3) solutions with a scalar polynomial curvature singularity and diverging Higgs field (`Big Bang'). Thus, in the present EccH model there is a new kind of physical spacetime singularity (`Small Bang'). We also show that, in a neighbourhood of the singularity in these solutions, the Higgs sector does not have any symmetry breaking instantaneous vacuum state, and hence then the Brout-Englert-Higgs mechanism does not work. The large scale behaviour of the solutions is investigated numerically as well. In particular, the numerical calculations indicate that there are singular solutions that cannot be approximated by power series.

In this paper, we consider a critical Grushin-type problem with double potentials. By applying the reduction argument and local Pohozaev identities, we construct a new family of solutions to this problem, which are concentrated at points lying on the top and the bottom circles of a cylinder.

Protein design with desirable properties has been a significant challenge for many decades. Generative artificial intelligence is a promising approach and has achieved great success in various protein generation tasks. Notably, diffusion models stand out for their robust mathematical foundations and impressive generative capabilities, offering unique advantages in certain applications such as protein design. In this review, we first give the definition and characteristics of diffusion models and then focus on two strategies: Denoising Diffusion Probabilistic Models and Score-based Generative Models, where DDPM is the discrete form of SGM. Furthermore, we discuss their applications in protein design, peptide generation, drug discovery, and protein-ligand interaction. Finally, we outline the future perspectives of diffusion models to advance autonomous protein design and engineering. The E(3) group consists of all rotations, reflections, and translations in three-dimensions. The equivariance on the E(3) group can keep the physical stability of the frame of each amino acid as much as possible, and we reflect on how to keep the diffusion model E(3) equivariant for protein generation.

We address effects of spin-orbit coupling (SOC), phenomenologically added to a two-component Bose-Einstein condensate composed of particles moving by Levy flights, in one- and two-dimensional (1D and 2D) settings. The corresponding system of coupled Gross-Pitaevskii equations includes fractional kinetic-energy operators, characterized by the Levy index, \alpha < 2 (the normal kinetic energy corresponds to \alpha = 2). The SOC terms, with strength \lambda, produce strong effects in the 2D case: they create families of stable solitons of the semi-vortex (SV) and mixed-mode (MM) types in the interval of 1 < \alpha < 2, where the supercritical collapse does not admit the existence of stable solitons in the absence of the SOC. At \lambda --> 0, amplitudes of these solitons vanish as (\lambda)^{1/(\alpha - 1)}.

We study the electron-positron to muon--anti-muon cross-section in the asymptotically safe Standard Model. In particular, we include the graviton contributions to the scattering amplitude, which is computed from momentum-dependent time-like one-particle-irreducible correlation functions. Specifically, we employ reconstruction techniques for the graviton spectral functions. We find that the full asymptotically safe quantum cross section decreases in the ultraviolet with the centre-of-mass energy, and is compatible with unitarity bounds. Importantly, our findings provide non-trivial evidence for the unitarity of the asymptotically safe Standard Model.

Any observation of charged lepton flavor violation (CLFV) implies the existence of new physics beyond the SM in charged lepton sector. CLFV interactions may also contribute to the muon magnetic moment and explain the discrepancy between the SM prediction and the recent muon g-2 precision measurement at Fermilab. We consider the most general SM gauge invariant Lagrangian of Delta L=0 bileptons with CLFV couplings and investigate the interplay of low-energy precision experiments and colliders in light of the muon magnetic moment anomaly. We go beyond previous work by demonstrating the sensitivity of the LHC, the MACE experiment, a proposed muonium-antimuonium conversion experiment, and a muon collider. Currently-available LHC data is already able to probe unexplored parameter space via the CLFV process pptogamma^*/Z^*to ell_1^pm ell_1^pm ell_2^mp ell_2^mp.

The quantum geometric tensor (QGT) is a fundamental quantity for characterizing the geometric properties of quantum states and plays an essential role in elucidating various physical phenomena. The traditional QGT, defined only for pure states, has limited applicability in realistic scenarios where mixed states are common. To address this limitation, we generalize the definition of the QGT to mixed states using the purification bundle and the covariant derivative. Notably, our proposed definition reduces to the traditional QGT when mixed states approach pure states. In our framework, the real and imaginary parts of this generalized QGT correspond to the Bures metric and the mean gauge curvature, respectively, endowing it with a broad range of potential applications. Additionally, using our proposed mixed-state QGT (MSQGT), we derive the geodesic equation applicable to mixed states. This work establishes a unified framework for the geometric analysis of both pure and mixed states, thereby deepening our understanding of the geometric properties of quantum states.

The last decade has seen a marked shift in how the internal structure of hadrons is understood. Modern experimental facilities, new theoretical techniques for the continuum bound-state problem and progress with lattice-regularised QCD have provided strong indications that soft quark+quark (diquark) correlations play a crucial role in hadron physics. For example, theory indicates that the appearance of such correlations is a necessary consequence of dynamical chiral symmetry breaking, viz. a corollary of emergent hadronic mass that is responsible for almost all visible mass in the universe; experiment has uncovered signals for such correlations in the flavour-separation of the proton's electromagnetic form factors; and phenomenology suggests that diquark correlations might be critical to the formation of exotic tetra- and penta-quark hadrons. A broad spectrum of such information is evaluated herein, with a view to consolidating the facts and therefrom moving toward a coherent, unified picture of hadron structure and the role that diquark correlations might play.

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov N-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

We use the AdS/CFT correspondence to study the DC conductivity of massive N = 2 hypermultiplet fields in an N = 4, SU(N_c) super-Yang-Mills theory plasma in the large N_c and finite 't Hooft coupling. We also discuss general curvature-squared and Gauss-Bonnet corrections on the DC conductivity.

We study quantum corrections in the gravitational path integral around nearly 1/16-BPS black holes in asymptotically AdS_5 times S^5 space, dual to heavy states in 4D N=4 super Yang-Mills. The analysis provides a gravitational explanation of why 1/16-BPS black holes exhibit an exact degeneracy at large N and why all such states have the same charges, confirming the belief that the superconformal index precisely counts the entropy of extremal black holes. We show the presence of a gap of order N^{-2} between the 1/16-BPS black holes and the lightest near-BPS black holes within the same charge sector. This is the first example of such a gap for black holes states within the context of AdS_5 holography. We also derive the spectrum of near-BPS states that lie above this gap. Our computation relies on finding the correct version of the N=2 super-Schwarzian theory which captures the breaking of the SU(1, 1|1) symmetry when the black hole has finite temperature and non-zero chemical potential. Finally, we comment on possible stringy and non-perturbative corrections that can affect the black hole spectrum.

We show in this paper that a strong and easy connection exists between quantum error correction and Lattice Gauge Theories (LGT) by using the Gauge symmetry to construct an efficient error-correcting code for Abelian LGTs. We identify the logical operations on this gauge covariant code and show that the corresponding Hamiltonian can be expressed in terms of these logical operations while preserving the locality of the interactions. Furthermore, we demonstrate that these substitutions actually give a new way of writing the LGT as an equivalent hardcore boson model. Finally we demonstrate a method to perform fault-tolerant time evolution of the Hamiltonian within the gauge covariant code using both product formulas and qubitization approaches. This opens up the possibility of inexpensive end to end dynamical simulations that save physical qubits by blurring the lines between simulation algorithms and quantum error correcting codes.

In this paper, we adopt the Universal Manifold Embedding (UME) framework for the estimation of rigid transformations and extend it, so that it can accommodate scenarios involving partial overlap and differently sampled point clouds. UME is a methodology designed for mapping observations of the same object, related by rigid transformations, into a single low-dimensional linear subspace. This process yields a transformation-invariant representation of the observations, with its matrix form representation being covariant (i.e. equivariant) with the transformation. We extend the UME framework by introducing a UME-compatible feature extraction method augmented with a unique UME contrastive loss and a sampling equalizer. These components are integrated into a comprehensive and robust registration pipeline, named UMERegRobust. We propose the RotKITTI registration benchmark, specifically tailored to evaluate registration methods for scenarios involving large rotations. UMERegRobust achieves better than state-of-the-art performance on the KITTI benchmark, especially when strict precision of (1{\deg}, 10cm) is considered (with an average gain of +9%), and notably outperform SOTA methods on the RotKITTI benchmark (with +45% gain compared the most recent SOTA method).

Partial differential equations (PDEs) are important tools to model physical systems, and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works like a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDE, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

We explore the consequences of multi-trace deformations in applications of gauge-gravity duality to condensed matter physics. We find that they introduce a powerful new "knob" that can implement spontaneous symmetry breaking, and can be used to construct a new type of holographic superconductor. This knob can be tuned to drive the critical temperature to zero, leading to a new quantum critical point. We calculate nontrivial critical exponents, and show that fluctuations of the order parameter are `locally' quantum critical in the disordered phase. Most notably the dynamical critical exponent is determined by the dimension of an operator at the critical point. We argue that the results are robust against quantum corrections and discuss various generalizations.

Global stability of differentially rotating plasma is investigated using a generalized effective potential. We first, for a current-free system, obtain a general form of an effective potential in terms of the free energies of global curvature and gradients of rotation for non-axisymmetric disturbances. We then examine the stability of differentially rotating disks for several rotation profiles and present the associated effective potential for the onset of these instabilities in the MHD regime. In particular, results for global axisymmetric magnetorotational instability (MRI) as well as local and global non-axisymmetric modes are presented. The latter constitute two distinct non-axisymmetric modes, a high frequency local MRI and a global low-frequency non-axisymmetric mode (the magneto-curvature mode, introduced in Ebrahimi&Pharr, ApJ 2022), confined either between two Alfv\'enic resonances or an Alfv\'enic resonance and a boundary.

With their non-Abelian topological charges, real multi-bandgap systems challenge the conventional topological phase classifications. As the minimal sector of multi-bandgap systems, real triple degeneracies (RTPs), which serve as real 'Weyl points', lay the foundation for the research on real topological phases. However, experimental demonstration of physical systems with global band configurations consisting of multiple RTPs in crystals has not been reported. Here we present experimental evidence of RTPs in photonic meta-crystals, characterizing them using the Euler number, and establishing their connection with both Abelian and non-Abelian charges. By considering RTPs as the basic elements, we further propose the concept of a topological compound, akin to a chemical compound, where we find that certain phases are not topologically allowed. The topological classification of RTPs in crystals demonstrated in our work plays a similar role as the 'no-go' theorem in Weyl systems.

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce a canonical representation of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for many groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis is that learning a neural network to perform canonicalization is better than using predefined heuristics. Our results show that learning the canonicalization function indeed leads to better results and that the approach achieves excellent performance in practice.

We introduce PhysGaussian, a new method that seamlessly integrates physically grounded Newtonian dynamics within 3D Gaussians to achieve high-quality novel motion synthesis. Employing a custom Material Point Method (MPM), our approach enriches 3D Gaussian kernels with physically meaningful kinematic deformation and mechanical stress attributes, all evolved in line with continuum mechanics principles. A defining characteristic of our method is the seamless integration between physical simulation and visual rendering: both components utilize the same 3D Gaussian kernels as their discrete representations. This negates the necessity for triangle/tetrahedron meshing, marching cubes, "cage meshes," or any other geometry embedding, highlighting the principle of "what you see is what you simulate (WS^2)." Our method demonstrates exceptional versatility across a wide variety of materials--including elastic entities, metals, non-Newtonian fluids, and granular materials--showcasing its strong capabilities in creating diverse visual content with novel viewpoints and movements. Our project page is at: https://xpandora.github.io/PhysGaussian/

In this work, we generalize the reaction-diffusion equation in statistical physics, Schr\"odinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.

One way to model the strange metal phase of certain materials is via a holographic description in terms of probe D-branes in a Lifshitz spacetime, characterised by a dynamical exponent z. The background geometry is dual to a strongly-interacting quantum critical theory while the probe D-branes are dual to a finite density of charge carriers that can exhibit the characteristic properties of strange metals. We compute holographically the low-frequency and low-momentum form of the charge density and current retarded Green's functions in these systems for massless charge carriers. The results reveal a quasi-particle excitation when z<2, which in analogy with Landau Fermi liquids we call zero sound. The real part of the dispersion relation depends on momentum k linearly, while the imaginary part goes as k^2/z. When z is greater than or equal to 2 the zero sound is not a well-defined quasi-particle. We also compute the frequency-dependent conductivity in arbitrary spacetime dimensions. Using that as a measure of the charge current spectral function, we find that the zero sound appears only when the spectral function consists of a single delta function at zero frequency.

We report the measurement of the electric dipole moment of aluminum monochloride (AlCl) using a cryogenic buffer-gas beam source. Our measurements provide values for the dipole moments of the two lowest vibrational states of the X^1Sigma^+ and the A^1Pi electronic states. We also show that spin-orbit coupling with an extended number of spin states is essential in the ab initio calculation to correctly describe both the dipole moment and the Te energy of AlCl. We further lay out the implications of these results for astrophysical models of stellar and planetary evolution that have used a substitute value for the dipole moment of AlCl until now.

We reassess the realistic discovery reach of Solar-System experiments for dark energy (DE) and dark matter (DM), making explicit the bridge from cosmology-level linear responses to local, screened residuals. In scalar-tensor frameworks with a universal conformal coupling A(phi) and chameleon/Vainshtein screening, we map cosmological responses {mu(z,k),Sigma(z,k)} inferred by DESI and Euclid to thin-shell or Vainshtein residuals in deep Solar potentials Phi_N. We emphasize a two-branch strategy. In a detection-first branch, a verified local anomaly -- an Einstein equivalence principle (EEP) violation, a Shapiro-delay signal with |gamma-1|simfewtimes 10^{-6}, an AU-scale Yukawa tail, or a ultralight DM (ULDM) line in clocks/atom interferometers in space (AIS) -- triggers a joint refit of cosmology and Solar-System data under a common microphysical parameterization {V(phi),A(phi)}. In a guardrail branch, Solar-System tests enforce constraints (EEP; PPN parameters gamma,beta; and dot G/G) and close unscreened or weakly screened corners indicated by cosmology. We forecast, per conjunction, |gamma-1|lesssim (2-5)times 10^{-6} (Ka-/X-band or optical Shapiro), eta_{EEP}sim (1--10)times 10^{-17} (drag-free AIS), |dot G/G|sim(3-5)times10^{-15},yr^{-1} (sub-mm-class LLR), a uniform ~2x tightening of AU-scale Yukawa/DM-density bounds, and (3-10)times improved ULDM-coupling reach from clocks. For a conformal benchmark, mu_{ lin,0}=0.10 implies chisimeq mu_{lin,0/2} and a Sun thin shell Delta R/Rlesssim (1/3chi)|gamma-1|/2=2.4times 10^{-3} at |gamma-1|=5times 10^{-6}; Vainshtein screening at 1 AU yields |gamma-1|lesssim 10^{-11}, naturally below near-term reach. We recommend a cost-effective guardrail+discovery portfolio with explicit triggers for escalation to dedicated missions.

There is extensive current interest about electronic topology in correlated settings. In strongly correlated systems, contours of Green's function zeros may develop in frequency-momentum space, and their role in correlated topology has increasingly been recognized. However, whether and how the zeros contribute to electronic properties is a matter of uncertainty. Here we address the issue in an exactly solvable model for Mott insulator. We show that the Green's function zeros contribute to several physically measurable correlation functions, in a way that does not run into inconsistencies. In particular, the physical properties remain robust to chemical potential variations up to the Mott gap as it should be based on general considerations. Our work sets the stage for further understandings on the rich interplay among topology, symmetry and strong correlations.

Using the example of configurations generated with the worm algorithm for the two-dimensional Ising model, we propose renormalization group (RG) transformations, inspired by the tensor RG, that can be applied to sets of images. We relate criticality to the logarithmic divergence of the largest principal component. We discuss the changes in link occupation under the RG transformation, suggest ways to obtain data collapse, and compare with the two state tensor RG approximation near the fixed point.

The Sachdev-Ye-Kitaev (SYK) model, known for its strong quantum correlations and chaotic behavior, serves as a key platform for quantum gravity studies. However, variationally preparing thermal states on near-term quantum processors for large systems (N>12, where N is the number of Majorana fermions) presents a significant challenge due to the rapid growth in the complexity of parameterized quantum circuits. This paper addresses this challenge by integrating reinforcement learning (RL) with convolutional neural networks, employing an iterative approach to optimize the quantum circuit and its parameters. The refinement process is guided by a composite reward signal derived from entropy and the expectation values of the SYK Hamiltonian. This approach reduces the number of CNOT gates by two orders of magnitude for systems Ngeq12 compared to traditional methods like first-order Trotterization. We demonstrate the effectiveness of the RL framework in both noiseless and noisy quantum hardware environments, maintaining high accuracy in thermal state preparation. This work advances a scalable, RL-based framework with applications for quantum gravity studies and out-of-time-ordered thermal correlators computation in quantum many-body systems on near-term quantum hardware. The code is available at https://github.com/Aqasch/solving_SYK_model_with_RL.

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.

Recent rapid advancements in text-to-video (T2V) generation, such as SoRA and Kling, have shown great potential for building world simulators. However, current T2V models struggle to grasp abstract physical principles and generate videos that adhere to physical laws. This challenge arises primarily from a lack of clear guidance on physical information due to a significant gap between abstract physical principles and generation models. To this end, we introduce the World Simulator Assistant (WISA), an effective framework for decomposing and incorporating physical principles into T2V models. Specifically, WISA decomposes physical principles into textual physical descriptions, qualitative physical categories, and quantitative physical properties. To effectively embed these physical attributes into the generation process, WISA incorporates several key designs, including Mixture-of-Physical-Experts Attention (MoPA) and a Physical Classifier, enhancing the model's physics awareness. Furthermore, most existing datasets feature videos where physical phenomena are either weakly represented or entangled with multiple co-occurring processes, limiting their suitability as dedicated resources for learning explicit physical principles. We propose a novel video dataset, WISA-32K, collected based on qualitative physical categories. It consists of 32,000 videos, representing 17 physical laws across three domains of physics: dynamics, thermodynamics, and optics. Experimental results demonstrate that WISA can effectively enhance the compatibility of T2V models with real-world physical laws, achieving a considerable improvement on the VideoPhy benchmark. The visual exhibitions of WISA and WISA-32K are available in the https://360cvgroup.github.io/WISA/.

The learnable, linear neural network layers between tensor power spaces of R^{n} that are equivariant to the orthogonal group, O(n), the special orthogonal group, SO(n), and the symplectic group, Sp(n), were characterised in arXiv:2212.08630. We present an algorithm for multiplying a vector by any weight matrix for each of these groups, using category theoretic constructions to implement the procedure. We achieve a significant reduction in computational cost compared with a naive implementation by making use of Kronecker product matrices to perform the multiplication. We show that our approach extends to the symmetric group, S_n, recovering the algorithm of arXiv:2303.06208 in the process.

Recent studies have shown that reducing symmetries in neural networks enhances linear mode connectivity between networks without requiring parameter space alignment, leading to improved performance in linearly interpolated neural networks. However, in practical applications, neural network interpolation is rarely used; instead, ensembles of networks are more common. In this paper, we empirically investigate the impact of reducing symmetries on the performance of deep ensembles and Mixture of Experts (MoE) across five datasets. Additionally, to explore deeper linear mode connectivity, we introduce the Mixture of Interpolated Experts (MoIE). Our results show that deep ensembles built on asymmetric neural networks achieve significantly better performance as ensemble size increases compared to their symmetric counterparts. In contrast, our experiments do not provide conclusive evidence on whether reducing symmetries affects both MoE and MoIE architectures.

Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial in describing the geometry of crystals and closely relevant to many desirable properties. However, considering space group constraint is challenging owing to its diverse and nontrivial forms. In this paper, we reduce the space group constraint into an equivalent formulation that is more tractable to be handcrafted into the generation process. In particular, we translate the space group constraint into two parts: the basis constraint of the invariant logarithmic space of the lattice matrix and the Wyckoff position constraint of the fractional coordinates. Upon the derived constraints, we then propose DiffCSP++, a novel diffusion model that has enhanced a previous work DiffCSP by further taking space group constraint into account. Experiments on several popular datasets verify the benefit of the involvement of the space group constraint, and show that our DiffCSP++ achieves promising performance on crystal structure prediction, ab initio crystal generation and controllable generation with customized space groups.

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. We provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto-Sivashinsky equation in the chaotic regime, and the Navier-Stokes equations in the turbulent regime. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

We consider the D4-D8-D8 brane system which serves as ultraviolet completion of the Nambu-Jona-Lasinio model, where the only degrees of freedom carrying baryon charge are fermions. By turning on chemical potential for this charge one may expect the formation of the Fermi liquid ground state. At strong coupling we use the dual holographic description to investigate the responses of the system to small perturbations. In the chirally symmetric phase we find that the density dependent part of the heat capacity vanishes linearly with temperature. We also observe a zero sound excitation in the collisionless regime, whose speed is equal to that of normal sound in the hydrodynamic regime. Both the linear dependence of the heat capacity and the existence of zero sound are properties of the Fermi liquid ground state. We also compute the two-point function of the currents at vanishing frequency but do not find any singularities at finite values of the momentum.

Initial value problems -- a system of ordinary differential equations and corresponding initial conditions -- can be used to describe many physical phenomena including those arise in classical mechanics. We have developed a novel approach to solve physics-based initial value problems using unsupervised machine learning. We propose a deep learning framework that models the dynamics of a variety of mechanical systems through neural networks. Our framework is flexible, allowing us to solve non-linear, coupled, and chaotic dynamical systems. We demonstrate the effectiveness of our approach on systems including a free particle, a particle in a gravitational field, a classical pendulum, and the H\'enon--Heiles system (a pair of coupled harmonic oscillators with a non-linear perturbation, used in celestial mechanics). Our results show that deep neural networks can successfully approximate solutions to these problems, producing trajectories which conserve physical properties such as energy and those with stationary action. We note that probabilistic activation functions, as defined in this paper, are required to learn any solutions of initial value problems in their strictest sense, and we introduce coupled neural networks to learn solutions of coupled systems.

We show that every n-dimensional, kappa-noncollapsed, noncompact, complete ancient solution to the Ricci flow with uniformly PIC for n=4 or nge 12 has weakly PIC_2 and bounded curvature. Combining this with earlier results, we prove that any such solution is isometric to either a family of shrinking cylinders (or a quotient thereof) or the Bryant soliton. Also, we classify all complex 2-dimensional, kappa-noncollapsed, complete ancient solutions to the K\"ahler Ricci flow with weakly PIC.

Matrix manifolds, such as manifolds of Symmetric Positive Definite (SPD) matrices and Grassmann manifolds, appear in many applications. Recently, by applying the theory of gyrogroups and gyrovector spaces that is a powerful framework for studying hyperbolic geometry, some works have attempted to build principled generalizations of Euclidean neural networks on matrix manifolds. However, due to the lack of many concepts in gyrovector spaces for the considered manifolds, e.g., the inner product and gyroangles, techniques and mathematical tools provided by these works are still limited compared to those developed for studying hyperbolic geometry. In this paper, we generalize some notions in gyrovector spaces for SPD and Grassmann manifolds, and propose new models and layers for building neural networks on these manifolds. We show the effectiveness of our approach in two applications, i.e., human action recognition and knowledge graph completion.

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

Transitions among quantum Hall plateaux share a suite of remarkable experimental features, such as semi-circle laws and duality relations, whose accuracy and robustness are difficult to explain directly in terms of the detailed dynamics of the microscopic electrons. They would naturally follow if the low-energy transport properties were governed by an emergent discrete duality group relating the different plateaux, but no explicit examples of interacting systems having such a group are known. Recent progress using the AdS/CFT correspondence has identified examples with similar duality groups, but without the DC ohmic conductivity characteristic of quantum Hall experiments. We use this to propose a simple holographic model for low-energy quantum Hall systems, with a nonzero DC conductivity that automatically exhibits all of the observed consequences of duality, including the existence of the plateaux and the semi-circle transitions between them. The model can be regarded as a strongly coupled analog of the old `composite boson' picture of quantum Hall systems. Non-universal features of the model can be used to test whether it describes actual materials, and we comment on some of these in our proposed model.

The study of CP violation in hyperon transitions has a long history. In the early 2000s the HyperCP experiment made a major effort to seek CP-odd signals in the decay sequence Xi^-toLambda pi^- and Lambdato ppi^-, which motivated more searches. Most recently the BESIII and LHCb Collaborations have acquired or improved the upper bounds on CP violation in a variety of hyperon nonleptonic processes, including Sigma^+to npi^+ and Sigma^+to ppi^0. These measurements have not reached the standard-model level yet, but have stimulated a renewed interest in CP-violating new physics in strange-quark decay beyond what is constrained by the parameters varepsilon and varepsilon^prime from the kaon sector. In this paper, after updating the standard-model expectations for CP-odd observables in the modes Sigma^pmto Npi, we revisit new-physics scenarios that could enhance the corresponding quantities in Lambdato Npi and XitoLambdapi and apply them to the Sigma^pm modes. We find that the CP asymmetries in the latter can be significantly increased over the standard-model expectations, at levels which may be tested in the ongoing BESIII experiment and in future endeavors such as PANDA and the Super Tau Charm Facility.

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.

We present HyPINO, a multi-physics neural operator designed for zero-shot generalization across a broad class of parametric PDEs without requiring task-specific fine-tuning. Our approach combines a Swin Transformer-based hypernetwork with mixed supervision: (i) labeled data from analytical solutions generated via the Method of Manufactured Solutions (MMS), and (ii) unlabeled samples optimized using physics-informed objectives. The model maps PDE parametrizations to target Physics-Informed Neural Networks (PINNs) and can handle linear elliptic, hyperbolic, and parabolic equations in two dimensions with varying source terms, geometries, and mixed Dirichlet/Neumann boundary conditions, including interior boundaries. HyPINO achieves strong zero-shot accuracy on seven benchmark problems from PINN literature, outperforming U-Nets, Poseidon, and Physics-Informed Neural Operators (PINO). Further, we introduce an iterative refinement procedure that compares the physics of the generated PINN to the requested PDE and uses the discrepancy to generate a "delta" PINN. Summing their contributions and repeating this process forms an ensemble whose combined solution progressively reduces the error on six benchmarks and achieves over 100x gain in average L_2 loss in the best case, while retaining forward-only inference. Additionally, we evaluate the fine-tuning behavior of PINNs initialized by HyPINO and show that they converge faster and to lower final error than both randomly initialized and Reptile-meta-learned PINNs on five benchmarks, performing on par on the remaining two. Our results highlight the potential of this scalable approach as a foundation for extending neural operators toward solving increasingly complex, nonlinear, and high-dimensional PDE problems with significantly improved accuracy and reduced computational cost.

The Stokes V parameter characterizes asymmetry of amplitudes between right- and left-handed waves, and non-vanishing value of the V parameter yields a circularly polarized signal. Cosmologically, V parameter may be a direct probe for parity violation in the universe. In this paper, we theoretically investigate a measurement of this parameter, particularly focusing on the gravitational-wave backgrounds observed via ground-based interferometers. In contrast to the traditional analysis that only considers the total amplitude (or equivalently Omega_{GW}), the signal analysis including a circular-polarized mode has a rich structure due to the multi-dimensionality of target parameters. We show that, by using the network of next-generation detectors, separation between polarized and unpolarized modes can be performed with small statistical loss induced by their correlation.

AI for partial differential equations (PDEs) has garnered significant attention, particularly with the emergence of Physics-informed neural networks (PINNs). The recent advent of Kolmogorov-Arnold Network (KAN) indicates that there is potential to revisit and enhance the previously MLP-based PINNs. Compared to MLPs, KANs offer interpretability and require fewer parameters. PDEs can be described in various forms, such as strong form, energy form, and inverse form. While mathematically equivalent, these forms are not computationally equivalent, making the exploration of different PDE formulations significant in computational physics. Thus, we propose different PDE forms based on KAN instead of MLP, termed Kolmogorov-Arnold-Informed Neural Network (KINN). We systematically compare MLP and KAN in various numerical examples of PDEs, including multi-scale, singularity, stress concentration, nonlinear hyperelasticity, heterogeneous, and complex geometry problems. Our results demonstrate that KINN significantly outperforms MLP in terms of accuracy and convergence speed for numerous PDEs in computational solid mechanics, except for the complex geometry problem. This highlights KINN's potential for more efficient and accurate PDE solutions in AI for PDEs.