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physics.chem-ph2026
A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis
Chen Yang, Zheng Fang, Hanyu Sun +7
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and aut…
physics.chem-ph2025
EDBench: Large-Scale Electron Density Data for Molecular Modeling
Hongxin Xiang, Ke Li, Mingquan Liu +7
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but…