MolecularDiffusion.modules.models.tabasco.callbacks.posebusters

Attributes

log

Classes

PoseBustersCallback

Compute PoseBusters quality metrics during validation.

Module Contents

class MolecularDiffusion.modules.models.tabasco.callbacks.posebusters.PoseBustersCallback(num_samples: int = 1, num_sampling_steps: int = 100, compute_every: int = 1000, config_file: str = './src/tabasco/utils/posebusters_no_strain.yaml')

Bases: lightning.Callback

Compute PoseBusters quality metrics during validation.

Only rank-0 computes the metrics to avoid redundant heavy work.

Args: num_samples: Molecules to sample per evaluation. num_sampling_steps: Sampling iterations per molecule. compute_every: Global-step interval between evaluations. config_file: YAML file consumed by PoseBusters for thresholds.

on_validation_epoch_end(trainer: lightning.Trainer, lightning_module: lightning.LightningModule) → None

Sample molecules and log PoseBusters metrics.

Skips execution on non-zero ranks and throttles by compute_every.

cfg_file

compute_every = 1000

next_compute = 0

num_samples = 1

num_sampling_steps = 100

posebusters

MolecularDiffusion.modules.models.tabasco.callbacks.posebusters.log