File size: 1,242 Bytes
6b7e88c fe8a9a7 6b7e88c fe8a9a7 6b7e88c fe8a9a7 6b7e88c fe8a9a7 6b7e88c fe8a9a7 6b7e88c fe8a9a7 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 | name: vaedifm_usptomit_uniform
version: synflow_dfm_bsz1024_ldec12_400epo
chem:
reaction_data_dir: ./data/usptomit
reaction_file_tag: data
file_type: pickle
data:
train_transforms:
- type: random_permute
attr_name: elements
model:
name: vaedifm_uniform
flow:
kappa:
type: linear
sigma:
type: sqrtsquare
mol_encoder:
nlayer: 6
dim: 256
ntoken: 192
nhead: 8
dropout: 0.1
merge_encoder:
nlayer: 6
dim: 256
nhead: 8
dropout: 0.1
vae_decoder:
nlayer: 12
dim: 256
nhead: 8
dropout: 0.1
out_logits: 4
pred_diff: false
decoder_only: true
schedule_sampler:
name: continuous-uniform
train:
mode: forward
loss_weights:
bond: 1.0
aroma: 1.0
charge: 1.0
element: 0.0
max_iters: 4000000
val_freq: 1000
max_grad_norm: 5.0
optimizer:
type: adamw
lr: 0.0001
weight_decay: 0
beta1: 0.9
beta2: 0.999
scheduler:
type: cosine
T_max: ${train.max_iters}
eta_min: 1.0e-06
warmup_steps: 2000
seed: 42
batch_size: 1024
num_workers: 8
devices: 4
num_nodes: 1
num_sanity_val_steps: 1
log_dir: ./logs
resume: null
wandb_project: difm_usptomit
sample_num: 1
sample_steps: 100
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