Commentaries

• Large language models as priors for low-data chemical and materials discovery
  
  Kevin Maik Jablonka¹; Adrian Mirza^{2
  1}Laboratory 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 Sarupria^{1
  1}Department 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 Hamel^{1
  1}Quantum 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 Giessen^{2
  1}Engineering 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 Lilienfeld^{2
  1}Faculty 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 Curk^{2
  1}Department 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