This directory contains trained models. Each trained model is packaged in a directory with the following structure:
model_directory:
checkpoints/last.ckpt
config.yaml| Model Directory | Model Description |
|---|---|
| geom_ctmc | Trained on the GEOM-Drugs dataset. CTMC flows for categorical features. |
| geom_gaussian | Trained on the GEOM-Drugs dataset. Gaussian categorical priors. The "continuous" method from MLSB paper. |
| geom_simplexflow | Trained on the GEOM-Drugs dataset. SimplexFlow using marginal-simplex prior for categorical features. |
| geom_dirichlet | Trained on the GEOM-Drugs dataset. Uses Dirichlet Flow Matching for categorical features. |
| qm9_ctmc | Trained on QM9 dataset. CTMC flows for categorical features. |
| qm9_gaussian | Trained on QM9 dataset. Gaussian categorical priors. The "Continuous" method from MLSB paper. |
| qm9_simplexflow | Trained on QM9 dataset. SimplexFlow using marginal-simplex prior for categorical features. |
| qm9_dirichlet | Trained on QM9 dataset. Uses Dirichlet Flow Matching for categorical features. |
Run the following command from the root of this repository:
wget -r -np -nH --cut-dirs=3 --reject 'index.html*' -P flowmol/trained_models/ https://bits.csb.pitt.edu/files/FlowMol/trained_models_v02/Trained models are now stored in the flowmol/trained_models/ directory.