most citedmCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules

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physics.chem-ph2026

Hypothesis-and-Refinement Learning of Organic Structures from Multimodal Spectroscopic Data

Chengchun Liu, Zhiyuan Yan, Li Yuan +5

Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are spar…