physics.chem-ph · 2026-07-23 · No. 62

Chemical Physics, 2026-07-23.

2 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

2 entries
  1. 01

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

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

    physics.chem-ph · cs.LG · physics.comp-ph · physics.data-an

    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. We address this challenge by formulating automated structure elucidation as a scalable hypothesis-refinement paradigm that tightly integrates spectral...

    arxiv.org/abs/2607.19816 · PDF

  2. 02

    Nuclear Quantum Effects as a Denoising Problem

    Weizhou Wang, Jonathan Weare, Aaron R. Dinner

    physics.chem-ph · cond-mat.stat-mech · cs.LG · physics.comp-ph · quant-ph

    Nuclear quantum effects are rigorously captured by imaginary-time path integrals, which map the quantum Boltzmann distribution onto a ring polymer of classical replicas. Yet the nuclear masses, the coupling to the environment, and the boundary conditions of the path remain hard-wired in the simulation or the trained model, even though this quantum context enters the path measure only through a quadratic action known in closed form. Here we...

    arxiv.org/abs/2607.19680 · PDF

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