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physics.chem-ph2026
DeepHartree: A Poisson-Coupled Neural Field for One-Shot Density Functional Theory
Jiankun Wu, Jinming Fan, Chao Qian +1
Density functional theory (DFT) with linear combinations of atomic orbitals (LCAO) is costly because of Coulomb-matrix construction and self-consistent-field (SCF) iterations. We i…
physics.chem-ph2026
ChemFlow:A Hierarchical Neural Network for Multiscale Representation Learning in Chemical Mixtures
Jinming Fan, Chao Qian, Wilhelm T. S. Huck +2
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of in…
physics.chem-ph2025
MesoNet: A Fundamental Principle for Multi-Representation Learning in Complex Chemical Systems
Jinming Fan, Chao Qian, Shaodong Zhou
Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational metho…