Deep learning for molecules and materials book

扩散模型原理和pytorch代码实现初学资料汇总

GEOM: Energy-annotated molecular conformations

Code for predicting ground state properties using new ML model.

Code repository for the paper "Multi-Fidelity Machine Learning for Molecular Excitation Energies" - Authors: Vinod, Vivin; Maity, Sayan; Zaspel, Peter; Kleinekathöfer, Ulrich

Data and implementation of ChIRo and SchNet for "Accelerating Organic Electronic Materials Design with Low-Cost Molecular Reorganization Energy Predictions"