MauricioCafiero
Theoretical and Computational Chemist, specializing in DFT-based computational drug design. University of Reading Department of Chemistry.
University of ReadingReading, UK
Pinned Repositories
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.
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.
MauricioCafiero's Repositories
MauricioCafiero/ChemistryAutoencoders_and_GenerativeModels
A collections of basic autoencoders and Generative models for chemistry
MauricioCafiero/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.
MauricioCafiero/ModelsAndWeights
MauricioCafiero/MolecularGPTandRNN
A character RNN model and a GPT model for reading molecular SMILES strings, and generating new SMILES strings based on learned molecular language.