3 papers
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…
cs.AI2025
mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules
Carl Edwards, Chi Han, Gawon Lee +11
Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-…
q-bio.BM2024
Statistical Survey of Chemical and Geometric Patterns on Protein Surfaces as a Blueprint for Protein-mimicking Nanoparticles
John M. McBride, Aleksei Koshevarnikov, Marta Siek +2
Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid to the general features of protein s…