arXiv Machine Learning By Yingxu Wang, Kunyu Zhang, Nan Yin, Yu Li, Eran Segal

MOLAR: Learning Multimodal Molecular Representations from Noisy Labels

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arXiv:2606. 18390v1 Announce Type: new Abstract: Motivation: Noisy labels are a common challenge in molecular property prediction because molecular annotations are often obtained from assays, curated databases, or weak annotation pipelines rather than directly observed clean biological states.

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arXiv Machine Learning
Jul 23

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

arXiv:2607. 19816v1 Announce Type: cross Abstract: Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are sparse, low-dimensional, and encode only partial structural evidence relative to the vast space of possible molecules.

By Chengchun Liu, Zhiyuan Yan, Li Yuan, Hao Li, Boxuan Zhao, Yonghong Tian, Bartosz A. Grzybowski, Fanyang Mo