5 papers
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…
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…
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…
Neural Network Driven, Interactive Design for Nonlinear Optical Molecules Based on Group Contribution Method
Jinming Fan, Chao Qian, Shaodong Zhou
A Lewis-mode group contribution method (LGC) -- multi-stage Bayesian neural network (msBNN) -- evolutionary algorithm (EA) framework is reported for rational design of D-Pi-A type…
Entangling spins using cubic nonlinear dynamics
Lingxia Wang, Yani Wang, Yujing Cheng +9
Entangled states with a large number of atomic spins are a key ingredient for quantum information processing and quantum metrology. Nowadays, the preparation of such states has…