Machine Learning
Group Leaders

Structure of Pillar 2 and of the constellation of tools that will be built to support its key objectives.
Related publications (until January 2023)
- M. Ceriotti, Beyond Potentials: Integrated Machine Learning Models for Materials, MRS Bulletin 47 (2022). [Open Access URL]
Group(s): Ceriotti / Project(s): P2 - R. K. Cersonsky, M. Pakhnova, E. A. Engel, M. Ceriotti, A data-driven interpretation of the stability of organic molecular crystals, Chemical Science (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2 - R. Fabregat, A. Fabrizio, E. A. Engel, B. Meyer, V. Juraskova, M. Ceriotti, C. Corminboeuf, Local kernel regression and neural network approaches to the conformational landscapes of oligopeptides, Journal of Chemical Theory and Computation 18, 1467–1479 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Ceriotti, Corminboeuf / Project(s): P2 - A. Fabrizio, K. R. Briling, C. Corminboeuf, SPAHM: the spectrum of approximated Hamiltonian matrices representations, Digital Discovery 1, 286–294 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2 - S. Gallarati, P. van Gerwen, R. Laplaza, S. Vela, A. Fabrizio, C. Corminboeuf, OSCAR: an extensive repository of chemically and functionally diverse organocatalysts, Chemical Science 13, 13782–13794 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2 - L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO_3 by data-driven modeling, npj Computational Materials 8, 209 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Marzari, Pizzi / Project(s): P2, P3, P4 - B. A. Helfrecht, G. Pireddu, R. Semino, S. M. Auerbach, M. Ceriotti, Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat, Digital Discovery 1, 779–789 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2 - H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schütt, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli, Roadmap on Machine Learning in Electronic Structure, Electronic Structure 4, 023004 (2022). [Open Access URL]
Group(s): Ceriotti / Project(s): P2 - C. B. Mahmoud, F. Grasselli, M. Ceriotti, Predicting hot-electron free energies from ground-state data, Physical Review B 106, L121116 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2 - J. Nigam, S. Pozdnyakov, G. Fraux, M. Ceriotti, Unified Theory of Atom-Centered Representations and Message-Passing Machine-Learning Schemes, The Journal of Chemical Physics 156, 204115 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti / Project(s): P2 - S. N. Pozdnyakov, M. Ceriotti, Incompleteness of Graph Neural Networks for Points Clouds in Three Dimensions, Machine Learning: Science and Technology 3, 045020 (2022). [Open Access URL]
Group(s): Ceriotti / Project(s): P2 - P. van Gerwen, A. Fabrizio, M. Wodrich, C. Corminboeuf, Physics-based representations for machine learning properties of chemical reactions, Machine Learning: Science and Technology 3, 045005 (2022). [Open Access URL]
Dataset on Zenodo.
Group(s): Corminboeuf / Project(s): P2 - S. Vela, R. Laplaza, Y. Cho, C. Corminboeuf, cell2mol: encoding chemistry to interpret crystallographic data, npj Computational Materials 8, 188 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf / Project(s): P2