| --- |
| tags: |
| - torch_molecule |
| - molecular-property-prediction |
| library_name: torch_molecule |
| --- |
| |
| # ContextPredMolecularEncoder Model |
|
|
| ## Model Description |
| - **Model Type**: ContextPredMolecularEncoder |
| - **Framework**: torch_molecule |
| - **Last Updated**: 2025-04-07 |
| |
| ## Task Summary |
| | Task | Version | Last Updated | Parameters | Metrics | |
| |------|---------|--------------|------------|----------| |
| | default | 0.0.2 | 2025-04-07 | 3,034,505 | | |
| |
| |
| ## Usage |
| |
| ```python |
| from torch_molecule import ContextPredMolecularEncoder |
|
|
| # Load model for specific task |
| model = ContextPredMolecularEncoder() |
| model.load( |
| "local_model_dir/ContextPredMolecularEncoder.pt", |
| repo="Einae/ContextPred" |
| ) |
| |
| # For predictor: Make predictions |
| # predictions = model.predict(smiles_list) |
| # For generator: Make generations |
| # generations = model.generate(n_samples) |
| # For encoder: Make encodings |
| # encodings = model.encode(smiles_list) |
| ``` |
| |
| ## Tasks Details |
| |
| |
| ### default Task |
| - **Current Version**: 0.0.2 |
| - **Last Updated**: 2025-04-07 |
| - **Parameters**: 3,034,505 |
| - **Configuration**: |
| ```python |
| { |
| "mode": "cbow", |
| "context_size": 2, |
| "neg_samples": 1, |
| "encoder_type": "gin-virtual", |
| "readout": "sum", |
| "num_layer": 3, |
| "hidden_size": 300, |
| "drop_ratio": 0.5, |
| "norm_layer": "batch_norm", |
| "batch_size": 128, |
| "epochs": 100, |
| "learning_rate": 0.001, |
| "weight_decay": 0.0, |
| "grad_clip_value": null, |
| "use_lr_scheduler": false, |
| "scheduler_factor": 0.5, |
| "scheduler_patience": 5, |
| "fitting_epoch": 99, |
| "device": { |
| "_type": "unknown", |
| "repr": "cuda:0" |
| }, |
| "verbose": false, |
| "model_name": "ContextPredMolecularEncoder" |
| } |
| ``` |
| |
