reinvent_transfer_learning
Fine-tune a REINVENT4 prior on a focused SMILES dataset using transfer learning, with optional validation and automated job launching.
Instructions
Fine-tune a REINVENT4 prior on a focused SMILES dataset (transfer learning).
If dry_run=True: preview the TOML config without writing or launching. If skip_validation=False (default): validates input SMILES and TOML before proceeding. Set launch=True to have the agent run the job (returns job_id for polling). Set launch=False (default) to get the config + command to run yourself.
After completion, the output model can be used as agent_file for RL.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| device | No | ||
| launch | No | ||
| dry_run | No | ||
| workdir | No | ||
| generator | No | reinvent | |
| tb_logdir | No | ||
| batch_size | No | ||
| num_epochs | No | ||
| smiles_file | Yes | ||
| mol2mol_pairs | No | ||
| skip_validation | No | ||
| input_model_file | Yes | ||
| output_model_file | No | ||
| standardize_smiles | No | ||
| save_every_n_epochs | No | ||
| validation_smiles_file | No |