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| Task | Version | Last Updated | Parameters | Metrics |
|---|---|---|---|---|
| default | 0.0.2 | 2025-04-11 | 3,340,505 |
1from torch_molecule import EdgePredMolecularEncoder
2
3# Load model for specific task
4model = EdgePredMolecularEncoder()
5model.load(
6 "local_model_dir/EdgePredMolecularEncoder.pt",
7 repo="Einae/EdgePred"
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 "encoder_type": "gin-virtual",
3 "readout": "sum",
4 "num_layer": 5,
5 "hidden_size": 300,
6 "drop_ratio": 0.5,
7 "norm_layer": "batch_norm",
8 "batch_size": 128,
9 "epochs": 100,
10 "learning_rate": 0.001,
11 "weight_decay": 0.0,
12 "grad_clip_value": null,
13 "use_lr_scheduler": false,
14 "scheduler_factor": 0.5,
15 "scheduler_patience": 5,
16 "fitting_epoch": 99,
17 "device": {
18 "_type": "unknown",
19 "repr": "cuda:0"
20 },
21 "verbose": false,
22 "model_name": "EdgePredMolecularEncoder"
23}