task-property-prediction

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

Message Passing Neural Networks for Molecule Property Prediction

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

SchNetPack - Deep Neural Networks for Atomistic Systems

Parsers and algorithms for computational chemistry logfiles

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology