Integrating a multitask graph neural network with DFT calculations for site-selectivity prediction of arenes and mechanistic knowledge generation - KIVIRID

Integrating a multitask graph neural network with DFT calculations for site-selectivity prediction of arenes and mechanistic knowledge generation

Authors: Xinran Chen, Zi-Jing Zhang, Xin Hong, Lutz Ackermann

Published: 2025-04-07

DOI: 10.1038/s44160-025-00770-2

Source: Full article

Abstract

Abstract