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.

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

# Position-based Equivariant Graph Neural Network (pos-egnn) This repository contains PyTorch model for loading and performing inference using the pos-egnn, a foundation model for Chemistry and Materials.

A Data-Driven Router architecture for ADMET prediction.

Graph neural network library for PyTorch enabling molecular modeling, materials discovery, protein interaction networks, and scientific knowledge graph learning (23.7k+ stars)

Generative AI framework for inverse design of 3D RNA structure and function using geometric deep learning, learning design rules from 3D structures to capture complex tertiary interactions (pseudoknots, non-canonical base pairs) with expert-level accuracy for designing functional RNAs including aptamers and ribozymes (bioRxiv 2025)