GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

The starter repository for submissions to the GeneDisco challenge for optimized experimental design in genetic perturbation experiments.

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

List of Geometric GNNs for 3D atomic systems

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Code for running RFdiffusion

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

overview of datasets for ML in chemistry

Chai-1, SOTA model for biomolecular structure prediction