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physics.chem-ph2026
Transferable Machine Learning of Electronic Hamiltonians with Superposition-of-Atomic-Potentials Features
Chaoqun Zhang, Christian Venturella, Enzhi Chen +1
Machine learning (ML) of electronic Hamiltonians offers a unified route to electronic wave functions and physical observables. We introduce a Hamiltonian learning framework built o…
cs.CL2026
MolLangData: A Large-Scale Dataset for Molecular Structure-Language Description via a Rule-Regularized Method
Feiyang Cai, Guijuan He, Yi Hu +7
Molecular function is largely determined by structure. Accurately aligning molecular structure with natural language is therefore essential for enabling large language models (LLMs…