arxivcs.LGcs.AI2026-07-19
ChemHyperMag: Physics-informed magnetic hypergraph learning improves molecular ADMET prediction
Hexiao Ding, Hongzhao Chen, Jing Lan, Yufeng Jiang, Zihong Luo, Zehua Xiong, et al.
Accurate prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is important for drug discovery. Most predictors use undirected molecular graphs and pairwise edges. This choice misses asymmetric interactions, nonreversible dynamics, and motif level ef…