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Latest News
Nature Materials: The data-only illusion in materials discovery
Susana Garcia and I were asked by the editors of Nature Materials to write a comment on the future of AI and materials discovery.
Article in Nature
Elias’ four years of work is now published in Nature.The press release from Mediacom can be found here, and the one from Heriot-Watt University can be found here. Also interesting is this news item in ChemistryWorld.
3rd Edition of Understanding Molecular Simulation
D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 3rd ed. (Academic Press, San Diego, 2023)A copy can be obtained from the Elsevier website https://shop.elsevier.com/books/understanding-molecular-simulation/frenkel/9780323902922, and with the promo code “CHEM30” one can get a 30% reduction.
Latest publications
The data-only illusion in materials discovery
B. Smit and S. Garcia, The data-only illusion in materials discovery, Nature Materials (2026) doi: 10.1038/s41563-026-02578-7 Artificial intelligence may have transformed image and language generation, but in materials science, data scarcity and synthesis complexity demand a different approach. Only by coupling artificial intelligence with deep chemical insight can we turn virtual predictions into real materials.
Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120
X. Jin, Y. Li, K. D. M. Gaedecke, X. Zhang, and B. Smit, Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120 Chem. Sci. (2026) doi: 10.1039/D5SC09058J Abstract: Metal-organic frameworks (MOFs) are porous materials with the potential for gas adsorption and separation technologies due to their tunable structural and chemical characteristics. However, (…)
Peer Review and AI: Your (Human) Opinion Is What Matters
J. M. Buriak, D. Akinwande, N. Artzi, S. Bals, E. M. Carreira, Y. Chai, W. C. W. Chan, C. J. Chang, C. Y. Chen, X. D. Chen, C. Crudden, V. Dusastre, M. C. Hersam, A. Ho-Baillie, T. Hu, P. V. Kamat, K. Kataoka, I. D. Kim, Y. Li, X. Y. Ling, L. M. Liz-Marzan, M. (…)