Molecular Generation

MOSESPython

A benchmarking platform for molecular generation models, providing datasets, implementations, and evaluation metrics for drug discovery research.

JTVAEPython

A junction tree variational autoencoder for generating valid molecular graphs with desired chemical properties.

REINVENTPython

A reinforcement learning framework for de novo drug design that generates novel molecular structures with desired properties.

MolGPTPython

A transformer-based model for unconditional and conditional molecular generation using GPT architecture trained on chemical datasets.