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| Task | Version | Last Updated | Parameters | Metrics |
|---|---|---|---|---|
| default | 0.0.2 | 2025-04-07 | 3,034,505 |
1from torch_molecule import ContextPredMolecularEncoder
2
3# Load model for specific task
4model = ContextPredMolecularEncoder()
5model.load(
6 "local_model_dir/ContextPredMolecularEncoder.pt",
7 repo="Einae/ContextPred"
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 "mode": "cbow",
3 "context_size": 2,
4 "neg_samples": 1,
5 "encoder_type": "gin-virtual",
6 "readout": "sum",
7 "num_layer": 3,
8 "hidden_size": 300,
9 "drop_ratio": 0.5,
10 "norm_layer": "batch_norm",
11 "batch_size": 128,
12 "epochs": 100,
13 "learning_rate": 0.001,
14 "weight_decay": 0.0,
15 "grad_clip_value": null,
16 "use_lr_scheduler": false,
17 "scheduler_factor": 0.5,
18 "scheduler_patience": 5,
19 "fitting_epoch": 99,
20 "device": {
21 "_type": "unknown",
22 "repr": "cuda:0"
23 },
24 "verbose": false,
25 "model_name": "ContextPredMolecularEncoder"
26}