MauricioCafiero

ModelsAndWeights

MolecularGPTandRNN

A character RNN model and a GPT model for reading molecular SMILES strings, and generating new SMILES strings based on learned molecular language.

ChemistryAutoencoders_and_GenerativeModels

A collections of basic autoencoders and Generative models for chemistry

Many-body-input-files

Jupyter notebooks for creating Gaussian input files for 2 and 3 body interaction energies between active site amino acid residues and a ligand. Can by adapted/used for any 2 and 3 body calculations.