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Einae
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EdgePred

torch_molecule
molecular-property-prediction
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Update model - Task: default

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  1. EdgePredMolecularEncoder.pt +3 -0
  2. README.md +72 -0
  3. config.json +541 -0
EdgePredMolecularEncoder.pt ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4a5b17e36562a845e53b3a426721459878a4869cd16a4c67dfb4021d8b3342bd
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+ size 13519303
README.md ADDED
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+ ---
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+ tags:
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+ - torch_molecule
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+ library_name: torch_molecule
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+ ---
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+
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+ # EdgePredMolecularEncoder Model
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+
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+ ## Model Description
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+ - **Model Type**: EdgePredMolecularEncoder
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+ - **Framework**: torch_molecule
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+ - **Last Updated**: 2025-04-03
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+
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+ ## Task Summary
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+ | Task | Version | Last Updated | Parameters | Metrics |
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+ |------|---------|--------------|------------|----------|
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+ | default | 0.0.1 | 2025-04-03 | 3,340,505 | |
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+
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+
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+ ## Usage
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+
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+ ```python
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+ from torch_molecule import EdgePredMolecularEncoder
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+
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+ # Load model for specific task
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+ model = EdgePredMolecularEncoder()
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+ model.load(
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+ "local_model_dir/EdgePredMolecularEncoder.pt",
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+ repo="Einae/EdgePred"
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+ )
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+
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+ # For predictor: Make predictions
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+ # predictions = model.predict(smiles_list)
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+ # For generator: Make generations
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+ # generations = model.generate(n_samples)
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+ # For encoder: Make encodings
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+ # encodings = model.encode(smiles_list)
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+ ```
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+
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+ ## Tasks Details
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+
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+
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+ ### default Task
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+ - **Current Version**: 0.0.1
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+ - **Last Updated**: 2025-04-03
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+ - **Parameters**: 3,340,505
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+ - **Configuration**:
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+ ```python
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+ {
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+ "encoder_type": "gin-virtual",
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+ "readout": "sum",
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+ "num_layer": 5,
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+ "hidden_size": 300,
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+ "drop_ratio": 0.5,
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+ "norm_layer": "batch_norm",
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+ "batch_size": 128,
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+ "epochs": 500,
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+ "learning_rate": 0.001,
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+ "weight_decay": 0.0,
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+ "grad_clip_value": null,
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+ "use_lr_scheduler": false,
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+ "scheduler_factor": 0.5,
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+ "scheduler_patience": 5,
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+ "fitting_epoch": 499,
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+ "device": {
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+ "_type": "unknown",
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+ "repr": "cpu"
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+ },
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+ "verbose": false,
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+ "model_name": "EdgePredMolecularEncoder"
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+ }
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+ ```
config.json ADDED
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+ {
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+ "model_name": "EdgePredMolecularEncoder",
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+ "framework": "torch_molecule",
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+ "date_created": "2025-04-03T11:36:36.524305",
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+ "tasks": {
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+ "default": {
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+ "versions": [],
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+ "current_version": "0.0.1",
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+ "date_added": "2025-04-03T11:36:36.524557",
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+ "last_updated": "2025-04-03T11:36:36.524563",
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+ "num_parameters": 3340505,
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+ "config": {
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+ "encoder_type": "gin-virtual",
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+ "readout": "sum",
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+ "num_layer": 5,
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+ "hidden_size": 300,
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+ "drop_ratio": 0.5,
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+ "norm_layer": "batch_norm",
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+ "batch_size": 128,
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+ "epochs": 500,
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+ "learning_rate": 0.001,
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+ "weight_decay": 0.0,
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