OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems

תקציר מקורי באנגליתarXiv: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 underlying quantum mechanical method and combines them with SE(3)-equivariant graph neural networks. OrbitAll demonstrates superior performance and generalization in predicting charged, open-shell, and solvated molecules, and robustly extrapolates to molecules significantly larger than the training data. OrbitAll achieves chemical accuracy using 10 times fewer training data than competing AI models, with approximately $10^3$ - $10^4$ speedup compared to density functional theory.