Moreover, the model introduces attention weights for key molecular orbitals. These attention weights offer a clear visualization of how different electronic structure parts of the molecule ...

Southwest Research Institute developed GAMES, a custom large language model that generates molecular SMILES strings to ...

Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of ...

The model was built using a neural network trained using reference pharmacovigilance data. Input features were derived from SMILES codes - a standard format representing molecular structure.

Boltz-2 is an open-source biomolecular model achieving near-FEP accuracy with 1000x faster predictions for structure and binding affinity.