Great work on Retrosynthesis! But I have a query.
RetroSynflow uses Molecular Transformer as forward model, but it does not mention which checkpoint it is using.
As per Molecular Transformer codebase, the forward models are available at https://ibm.ent.box.com/v/MolecularTransformerModels/, which list following checkpoints,
├── ensemble_2x20av
│ ├── MIT_separated_augm_model_average_20_A.pt
│ └── MIT_separated_augm_model_average_20_B.pt
├── MIT_mixed_augm_model_average_20.pt
├── MIT_separated_augm_model_average_20.pt
├── STEREO_mixed_augm_model_average_20.pt
└── STEREO_separated_augm_model_average_20.pt
which one did you use?
TIA.
Great work on Retrosynthesis! But I have a query.
RetroSynflow uses Molecular Transformer as forward model, but it does not mention which checkpoint it is using.
As per Molecular Transformer codebase, the forward models are available at https://ibm.ent.box.com/v/MolecularTransformerModels/, which list following checkpoints,
├── ensemble_2x20av
│ ├── MIT_separated_augm_model_average_20_A.pt
│ └── MIT_separated_augm_model_average_20_B.pt
├── MIT_mixed_augm_model_average_20.pt
├── MIT_separated_augm_model_average_20.pt
├── STEREO_mixed_augm_model_average_20.pt
└── STEREO_separated_augm_model_average_20.pt
which one did you use?
TIA.