| | --- |
| | language: |
| | - en |
| | library_name: transformers |
| | tags: |
| | - chemistry |
| | - molecular-editing |
| | - agentic-rl |
| | license: apache-2.0 |
| | datasets: |
| | - little1d/mol_edit_data |
| | base_model: |
| | - Qwen/Qwen2.5-3B-Instruct |
| | --- |
| | |
| | # MolEditAgent-{3B} |
| |
|
| | **MolEditAgent** is the Stage-1 model of the **MolAct** framework. It is fine-tuned to master basic molecular editing primitives within an agentic loop. |
| |
|
| | ### Key Features |
| | - **Actionable Operations:** Learns to perform `Add`, `Delete`, and `Substitute` operations on SMILES. |
| | - **Tool-Augmented:** Trained to interact with chemical tools for validity checking and similarity control. |
| | - **Agentic Reasoning:** Unlike static generators, it can "Think" and "Call" tools to refine the editing process. |
| |
|
| | ### Training & Usage |
| | This model serves as the foundation for property-driven optimization. |
| | - **Code:** [https://github.com/little1d/MolAct](https://github.com/little1d/MolAct) |
| | - **ArXiv** [https://arxiv.org/abs/2512.20135](https://arxiv.org/abs/2512.20135) |
| |
|
| | If you use MolAct in your research, please cite: |
| |
|
| | ```bibtex |
| | @article{molact2025, |
| | title={MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization}, |
| | author={Zhuo Yang and Yeyun Chen and Jiaqing Xie and Ben Gao and Shuaike Shen and Wanhao Liu and Liujia Yang and Beilun Wang and Tianfan Fu and Yuqiang Li}, |
| | year={2025}, |
| | eprint={2512.20135}, |
| | archivePrefix={arXiv}, |
| | primaryClass={cs.AI}, |
| | url={https://arxiv.org/abs/2512.20135} |
| | } |
| | ``` |
