2 papers
physics.chem-ph2026
Smart Machine Learning for Solving the Full Electron-Nuclear Schrödinger Equation with a Quantum-Chemically Inspired Wavefunction Ansatz
Yaolong Zhang, Bin Jiang, Hua Guo
Directly solving the full electron-nuclear Schrödinger equation remains one of the grand challenges in quantum mechanics. Here, we propose a quantum-chemically motivated orbital-ba…
physics.chem-ph2025
Node-Equivariant Message Passing for Efficient and Accurate Machine Learning Interatomic Potentials
Yaolong Zhang, Hua Guo
Machine learned interatomic potentials, particularly equivariant message-passing (MP) models, have demonstrated high fidelity in representing first-principles data, revolutionizing…