Commentaries and discussion on seminal papers in molecular simulation.


Commentaries

  • Hyperuniformity in active matter

    Hartmut Löwen1; Erdal C. Oğuz2
    1Institut für Theoretische Physik II: Weiche Materie, Department of Physics, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany
    2Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

    Commentary on
    Q. L. Lei, M. P. Ciamarra, and R. Ni, “Nonequilibrium strongly hyperuniform fluids of circle active particles with large local density fluctuations”, Science Advances, 5:eaau7423 (2019)

    KIM REVIEW, Volume 4, Article 05, 2026
    Published: November 6, 2026

  • Large language models as priors for low-data chemical and materials discovery

    Kevin Maik Jablonka1; Adrian Mirza2
    1Laboratory of Organic and Macromolecular Chemistry (IOMC); Jena Center for Soft Matter (JCSM); Center for Energy and Environmental Chemistry Jena (CEEC Jena), Friedrich Schiller University Jena, Germany; Helmholtz Institute for Polymers in Energy Applications Jena (HIPOLE Jena), Germany
    2Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Germany; Helmholtz Institute for Polymers in Energy Applications Jena (HIPOLE Jena), Germany

    Commentary on
    A.M. Bran, T.A. Neukomm, D. Armstrong, Z. Jončev, and P. Schwaller, “Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation”, Matter, 9(5):102812 (2026)
    M.C. Ramos, S.S. Michtavy, A.D. White, and M.D. Porosoff, “Bayesian Optimization of Catalysis with In-Context Learning”, ACS Cent. Sci., 12(5):599 (2026)

    KIM REVIEW, Volume 4, Article 04, 2026
    Published: July 14, 2026

  • Ice in a tube: new phases of water at the nanoscale and a solid–liquid critical point

    Erik E. Santiso
    Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, USA

    Commentary on
    K. Koga, G.T. Gao, H. Tanaka and X.C. Zeng, “Formation of ordered ice nanotubes inside carbon nanotubes”, Nature, 412:802–805 (2001)

    KIM REVIEW, Volume 4, Article 03, 2026
    Published: May 29, 2026

  • Event-Chain Monte Carlo: The global-balance breakthrough

    E.A.J.F. (Frank) Peters
    Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, The Netherlands

    Commentary on
    E.P. Bernard, W. Krauth and D.B. Wilson, “Event-chain Monte Carlo algorithms for hard-sphere systems”, Phys. Rev. E, 80:056704 (2009)

    KIM REVIEW, Volume 4, Article 02, 2026
    Published: February 6, 2026

  • Path sampling for rare events boosted by machine learning

    Porhouy Minh1; Sapna Sarupria1
    1Department of Chemistry and Chemical Theory Center, University of Minnesota Minneapolis, MN USA

    Commentary on
    H. Jung, R. Covino, A. Arjun, C. Leitold, C. Dellago, P.G. Bolhuis and G. Hummer, “Machine-guided path sampling to discover mechanisms of molecular self-organization”, Nat. Comput. Sci. 3, 334–345 (2023)

    KIM REVIEW, Volume 4, Article 01, 2026
    Published: February 4, 2026

  • The transformative capability of quantum-accurate machine learning interatomic potentials

    Alfredo A. Correa1; Sebastien Hamel1
    1Quantum Simulations Group, Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA

    Commentary on
    K. Nguyen-Cong, J. T. Willman, J. M. Gonzalez, A. S. Williams, A. B. Belonoshko, S. G. Moore, A. P. Thompson, M. A. Wood, J. H. Eggert, M. Millot, L. A. Zepeda-Ruiz and I. I. Oleynik, “Extreme metastability of diamond and its transformation to the BC8 post-diamond phase of carbon”, J. Phys. Chem. Lett., 15(4):1152-1160 (2024)

    KIM REVIEW, Volume 3, Article 01, 2025
    Published: May 28, 2025

  • From GAP to ACE to MACE

    Noam Bernstein
    Center for Materials Physics and Technology, U. S. Naval Research Laboratory, Washington, D.C.

    Commentary on
    A. P. Bartók, M. C. Payne, R. Kondor, and G. Csányi, “Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons”, Phys. Rev. Lett., 104:136403 (2010)
    I. Batatia, D. P. Kovács, G. Simm, C. Ortner, and G. Csányi, “MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields”, Adv. Neural. Inf. Process. Syst., 35:11423 (2022)

    KIM REVIEW, Volume 2, Article 05, 2024
    Published: October 6, 2024

  • Present and future of atomistic simulations of dislocation plasticity

    Francesco Maresca1; Erik van der Giessen2
    1Engineering and Technology Institute Groningen, University of Groningen, the Netherlands
    2Zernike Institute for Advanced Materials, University of Groningen, the Netherlands

    Commentary on
    L.A. Zepeda-Ruiz, A. Stukowski, T. Oppelstrup, N. Bertin, N.R. Barton, R. Freitas and V.V. Bulatov, “Atomistic insights into metal hardening”, Nature Materials, 20:315-320 (2021)

    KIM REVIEW, Volume 2, Article 04, 2024
    Published: April 26, 2024

  • Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems

    Alessandro Coretti1; Sebastian Falkner1; Jan Weinreich1; Christoph Dellago1; O. Anatole von Lilienfeld2
    1Faculty of Physics, University of Vienna, Austria
    2Vector Institute and Departments of Chemistry and Materials Science and Engineering, University of Toronto, Canada

    Commentary on
    F. Noé, S. Olsson, J. Köhler and H. Wu, “Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning”, Science, 365:6457 (2019)

    KIM REVIEW, Volume 2, Article 03, 2024
    Published: April 22, 2024

  • Ultra-sensitive binding response: Superselectivity and the role of combinatorial entropy in binding

    Stefano Angioletti-Uberti1; Tine Curk2
    1Department of Materials, Imperial College London, UK
    2Department of Materials Science and Engineering, Johns Hopkins University, USA

    Commentary on
    F. Martinez-Veracoechea and D. Frenkel, “Designing super selectivity in multivalent nano-particle binding”, PNAS, 108:10963 (2011)

    KIM REVIEW, Volume 2, Article 02, 2024
    Published: February 6, 2024

  • ParSplice: strong exa-scaling of molecular dynamics

    Thomas Swinburne
    CNRS and CINaM, Aix-Marseille Université, France

    Commentary on
    D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, “Long-time dynamics through parallel trajectory splicing”, J. Chem. Theory and Comput. 12:18–28 (2016)

    KIM REVIEW, Volume 2, Article 01, 2024
    Published: February 1, 2024

  • On the Atomic Cluster Expansion: interatomic potentials and beyond

    Christoph Ortner
    Department of Mathematics, University of British Columbia, Canada

    Commentary on
    R. Drautz, “Atomic cluster expansion for accurate and transferable interatomic potentials”, Phys. Rev. B, 99:014104 (2019)

    KIM REVIEW, Volume 1, Article 01, 2023
    Published: August 8, 2023

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Coming Soon

  • Commentary on: L. Nguyen et al., 'Coarse-grained simulations of bacterial cell wall growth reveal that local coordination alone can be sufficient to maintain rod shape', PNAS, 112(28):E3689-E3698 (2015)

  • Commentary on: The application of quantum computing to molecular simulation of matter