Skip to content

Release new LASErMPNN weights, minor feature additions

Choose a tag to compare

@benf549 benf549 released this 18 Sep 15:27
· 59 commits to main since this release

Adds new default LASErMPNN weights which were created with no heldout / validation proteins which should more closely match the production weights of LigandMPNN / ProteinMPNN as those models to my knowledge also released weights which were trained on the full PDB.

Adds a --repack_all option to run_batch_inference script which will repack all residues even if their sequence identity is being fixed with --fix_beta.

Reverts default train_lasermpnn code to not use 'soluble' training mode as this has not yet been fully ironed out (hence the absence of production soluble weights). Hardcoded helper files are now added to ./files/ so this mode can now be used if anyone wants to take a crack at fixing it.

Adds an alternative environment.yml option for cuda 12.4, conda installing nvidia::cudatoolkit seems to only work with cuda 11 now.