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cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

dataset

gnbr_nexus_comparison

A large-scale evaluation of NLP derived chemical-proteins relationships (GNBR vs Nexus): code for the paper

megamolbart

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES

paccmann_predictor

PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction

prs-net

codes for PRS-Net: Interpretable polygenic risk scores via geometric learning

transvae

A Transformer Based VAE Architecture for De Novo Molecular Design