PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry

no code implementations • 8 Oct 2023 • Rong Zhang, Rongqing Yuan, Boxue Tian

Findings in this study support the application of PointGAT as a powerful and versatile tool for quantum chemical property prediction that can facilitate high-accuracy modeling for fundamental exploration of chemical space as well as drug design and molecular engineering.

Graph Attention Molecular Property Prediction +3