summit

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

Automated Machine Learning with scikit-learn

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

A modular active learning framework for Python

Message Passing Neural Networks for Molecule Property Prediction

A powerful and flexible machine learning platform for drug discovery

SMAC3: A Versatile Bayesian Optimization Package for Hyperparameter Optimization

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Python package for graph neural networks in chemistry and biology

A curated list of Cheminformatics libraries and software.