reinvent_reinforcement_learning
Run staged reinforcement learning for molecular design with curriculum learning, including SMILES validation and dry-run previews before launching.
Instructions
Run staged reinforcement learning (curriculum learning supported).
If dry_run=True: preview the TOML config without writing or launching. If skip_validation=False (default): validates input SMILES and TOML before proceeding.
Each stage in stages must contain:
scoring: {components: [...], aggregation: "geometric_mean"}
max_score: float
min_steps: int
max_steps: int
Each component in scoring.components:
component_type: str (e.g. "QED", "MolecularWeight", "custom_alerts")
name: str
weight: float (default 1.0)
transform: {type, ...params}
params: dict (component-specific, e.g. smarts list)
is_filter: bool (True for custom_alerts/MatchingSubstructure)
Call reinvent_rl_scoring_design_guide first to collect scoring config interactively.
Set launch=True to have the agent run the job. Set launch=False (default) to get the config + command to run yourself.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| sigma | No | ||
| device | No | ||
| launch | No | ||
| stages | Yes | ||
| dry_run | No | ||
| workdir | No | ||
| generator | No | reinvent | |
| inception | No | ||
| tb_logdir | No | ||
| agent_file | Yes | ||
| batch_size | No | ||
| prior_file | Yes | ||
| smiles_file | No | ||
| learning_rate | No | ||
| output_prefix | No | ||
| sample_strategy | No | ||
| skip_validation | No | ||
| diversity_filter | No | ||
| randomize_smiles | No | ||
| unique_sequences | No | ||
| distance_threshold | No |