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| Task | Version | Last Updated | Parameters | Metrics |
|---|---|---|---|---|
| default | 0.0.2 | 2025-10-21 | 3,594,425 |
1from torch_molecule import AttrMaskMolecularEncoder
2
3# Load model for specific task
4model = AttrMaskMolecularEncoder()
5model.load(
6 "local_model_dir/AttrMaskMolecularEncoder.pt",
7 repo="mrxmars/torchmol_encoder_pretrain"
8)
9
10# For predictor: Make predictions
11# predictions = model.predict(smiles_list)
12# For generator: Make generations
13# generations = model.generate(n_samples)
14# For encoder: Make encodings
15# encodings = model.encode(smiles_list)1{
2 "mask_num": 0,
3 "mask_rate": 0.15,
4 "encoder_type": "gin-virtual",
5 "readout": "sum",
6 "num_layer": 5,
7 "hidden_size": 300,
8 "drop_ratio": 0.5,
9 "norm_layer": "batch_norm",
10 "batch_size": 128,
11 "epochs": 500,
12 "learning_rate": 0.001,
13 "weight_decay": 0.0,
14 "grad_clip_value": null,
15 "use_lr_scheduler": false,
16 "scheduler_factor": 0.5,
17 "scheduler_patience": 5,
18 "fitting_epoch": 499,
19 "device": {
20 "_type": "unknown",
21 "repr": "cuda:0"
22 },
23 "verbose": "none",
24 "model_name": "AttrMaskMolecularEncoder"
25}