arXiv cs.LG
· Papers
OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems
arXiv:2507.03853v2 Announce Type: replace Abstract: We introduce OrbitAll, a geometry- and physics-informed deep learning framework that encodes any molecular system with arbitrary charges, spins, and environmental effects using electronic structure information. It utilizes spin-polarized orbital features from the unde