2025 (partial)

S. Chong, F. Bigi, F. Grasselli, P. Loche, M. Kellner, M. Ceriotti, Prediction rigidities for data-driven chemistry, Faraday Discussions 256, 322 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
J. B. Holmes, D. Torodii, M. Balodis, M. Cordova, A. Hofstetter, F. Paruzzo, S. O. Nilsson Lill, E. Eriksson, P. Berruyer, B. Simões de Almeida, M. Quayle, S. Norberg, A. S. Ankarberg, S. Schantz, L. Emsley, Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography, Faraday Discussions 255, 342 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): P2
W. B. How, S. Chong, F. Grasselli, K. K. Huguenin-Dumittan, M. Ceriotti, Adaptive energy reference for machine-learning models of the electronic density of states, Physical Review Materials 9, 013802 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2
I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi, P. Bonfà, Automated computational workflows for muon spin spectroscopy, Digital Discovery (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi / Project(s): P3, P4
M. Serra, N. Antonatos, L. Lajaunie, J. Albero, H. Garcia, M. Weng, L. Bastonero, K. J. Sarkar, R. J. C. Gusmão, J. Luxa, R. Bartoszewicz, J. Ziembicki, N. Marzari, I. Plutnarova, R. Kudrawiec, Z. Sofer, Photodetector Based on the Non-Centrosymmetric 2D Pseudo-Binary Chalcogenide MnIn₂Se₄, Journal of Materials Chemistry C (2025). [Open Access URL]
Dataset on Zenodo.
Group(s): Marzari / Project(s): P4
D. Torodii, J. B. Holmes, P. Moutzouri, S. O. Nilsson Lill, M. Cordova, A. C. Pinon, K. Grohe, S. Wegner, O. D. Putra, S. Norberg, A. Welinder, S. Schantz, L. Emsley, Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning, Faraday Discussions 255, 143 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Emsley / Project(s): P2
M. Uhrin, A. Zadoks, L. Binci, N. Marzari, I. Timrov, Machine learning Hubbard parameters with equivariant neural networks, npj Computational Materials 11, 19 (2025). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): P4
J. Van Herck, M. V. Gil, K. M. Jablonka, A. Abrudan, A. S. Anker, M. Asgari, B. Blaiszik, A. Buffo, L. Choudhury, C. Corminboeuf, H. Daglar, A. M. Elahi, I. T. Foster, S. Garcia, M. Garvin, G. Godin, L. L. Good, J. Gu, N. Xiao Hu, X. Jin, T. Junkers, S. Keskin, T. P. J. Knowles, R. Laplaza, M. Lessona, S. Majumdar, H. Mashhadimoslem, R. D. Mcintosh, S. M. Moosavi, B. Mouriño, F. Nerli, C. Pevida, N. Poudineh, M. Rajabi-Kochi, K. L. Saar, F. Hooriabad Saboor, M. Sagharichiha, K. J. Schmidt, J. Shi, E. Simone, D. Svatunek, M. Taddei, I. Tetko, D. Tolnai, S. Vahdatifar, J. Whitmer, D. C. F. Wieland, R. Willumeit-Römer, A. Züttel, B. Smit, Assessment of fine-tuned large language models for real-world chemistry and material science applications, Chemical Science 16, 670–684 (2025). [Open Access URL]
Dataset on GitHub.
Group(s): Corminboeuf, Smit / Project(s): P1, P2