Molecules

DDGraph

A wrapper around DGLGraph that supports required factory methods.

FlowMolBaseModel

Pre-trained FlowMol on GEOM-Drugs and QM9.

QM9BaseModel

Pre-trained continuous flow matching model, trained on QM9.

GEOMBaseModel

Pre-trained continuous flow matching model, trained on GEOM-Drugs.

EnergyReward

HOMOReward

LUMOReward

HOMOLUMOGapReward

PolarizabilityReward

HeatCapacityReward

DipoleMomentReward

QEDReward

QED reward for molecules.

ValidityReward

Validity reward for molecules.