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physics.chem-ph2026
Mixture of experts architectures for machine learning interatomic potentials
Yuzhi Liu, Duo Zhang, Anyang Peng +3
Machine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we…
physics.chem-ph2025
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin, Jun-Jie Wang, Fanjie Xu +6
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretatio…