This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials

This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials

Training and prediction scripts for Chemprop models trained on ADMET datasets

MoleculeNet benchmark dataset & MolMapNet dataset

Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.