GeoTMI: Predicting Quantum Chemical Property with Easy-to-Obtain Geometry via Positional Denoising Hyeonsu Kim Department of Chemistry KAIST Daejeon, South Korea Jeheon Woo

Oct-9-2025, 01:23:16 GMT–Neural Information Processing Systems 

As quantum chemical properties have a dependence on their geometries, graph neural networks (GNNs) using 3D geometric information have achieved high prediction accuracy in many tasks.