jvalegre/robert

Descriptor computation(chemistry) and (optional) storage for machine learning

Message Passing Neural Networks for Molecule Property Prediction

The official sources for the RDKit library

ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning models or chemical databases. Upload individual molecules or batch process up to 1 million compounds with real-time progress tracking.

FAIR Chemistry's library of machine learning methods for chemistry

Extracting medicinal chemistry intuition via preference machine learning

Agentic framework for computational chemistry and materials science workflows

Foundation Model for Materials - FM4M

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