2 papers
physics.chem-ph2025
Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation
Du Jiang, Xuelan Wen, Yixiao Chen +8
We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schrödinger equation across a broad range of realistic molecules…
cs.LG2025
OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems
Beom Seok Kang, Vignesh C. Bhethanabotla, Amin Tavakoli +6
We introduce OrbitAll, a geometry- and physics-informed deep learning framework that encodes any molecular system with arbitrary charges, spins, and environmental effects using ele…