Reverb/atlas-1-molecular-property-prediction

Predict olfactory descriptors from SMILES strings. A GINE-based graph neural network trained on the Leffingwell PMP dataset, reproducing the Principal Odor Map (POM) approach.

A Data-Driven Router architecture for ADMET prediction.

Checkpoints for unconditional 3D molecular generation on QM9, GEOM-Drugs and ChEMBL3D, plus GEOM-Drugs scaffold decoration and CrossDocked scaffold decoration in protein pockets. The releases include the configurations, vocabularies and training distributions needed for their inference workflows.

Machine-learned orbital-free density functional theory

This bundle contains standardized CSV files and a Jupyter sample notebook for RMMol frozen-embedding examples across Biophysics, Physiological, Physical Chemistry, and Quantum Mechanics.

Trained checkpoints for the ICLR 2026 paper A Function-Centric Graph Neural Network Approach For Predicting Electron Densities.