cond-mat.mtrl-sci · 2026-08-17 · No. 87

Materials Science, 2026-08-17.

2 new papers in cond-mat.mtrl-sci. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

2 entries
  1. 01

    Universal Thermodynamic Interatomic Potentials for Crystalline Materials

    Juno Nam, Bowen Deng, Xiaochen Du, Luis Barroso-Luque, Benjamin Kurt Miller, Rafael Gómez-Bombarelli

    cond-mat.mtrl-sci · cond-mat.stat-mech · cs.AI · cs.LG · physics.chem-ph

    Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensemble averages. We introduce the thermodynamic interatomic potential (TIP), which extends an interatomic potential from its static energy to a thermodynamically consistent Gibbs free energy model, with thermodynamic responses following from temperature and pressure by...

    arxiv.org/abs/2608.14502 · PDF

  2. 02

    SPEAR: Structure Property Explainability with Attention Regularization

    Aditya Raghavan, Utkarsh Pratiush, Dalton A. Pearl, Jade Holliman, Katharine Page, Philip D Rack, Sergei V Kalinin

    cond-mat.mtrl-sci · cs.LG

    Machine learning is increasingly used to learn structure property relationships from spectroscopic and diffraction data, yet its adoption in materials discovery is often limited by poor interpretability of model predictions. Although attention mechanisms are frequently treated as inherently explainable, unregularized attention can yield unstable, fragmented, or intensity driven attribution patterns that obscure the physical origin of these...

    arxiv.org/abs/2608.13826 · PDF

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