Publications of Luca M. Ghiringhelli

2024

Journal Article

Bauer, Stefan, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C.Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Adam Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jorg Neugebauer, Zongrui Pei, Thomas Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailo, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R.Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao and Matthias Scheffler: Roadmap on data-centric materials science.

MPG.PuRe

2023

Journal Article

Leitherer, Andreas, Byung Chul Yeo, Christian H. Liebscher and Luca M. Ghiringhelli: Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy.

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Journal Article

Purcell, Thomas, Matthias Scheffler and Luca M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code.

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Journal Article

Purcell, Thomas, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence.

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2022

Journal Article

Carbogno, Christian, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss and Matthias Scheffler: Numerical quality control for DFT-based materials databases.

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Journal Article

Foppa, Lucas and Luca M. Ghiringhelli: Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery.

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Journal Article

Foppa, Lucas, Thomas Purcell, Sergey V. Levchenko, Matthias Scheffler and Luca M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.

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Journal Article

Foppa, Lucas, Christopher A. Sutton, Luca M. Ghiringhelli, Sandip De, Patricia Löser, Stephan A. Schunk, Ansgar Schäfer and Matthias Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence.

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Journal Article

Kulik, H.J., T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, Matthias 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 and Luca M. Ghiringhelli: Roadmap on Machine learning in electronic structure.

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Journal Article

Liu, Xingyu, Xiaopeng Wang, Siyu Gao, Vincent Chang, Rithwik Tom, Maituo Yu, Luca M. Ghiringhelli and Noa Marom: Finding predictive models for singlet fission by machine learning.

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Journal Article

Mazheika, Aliaksei, Yanggang Wang, Rosendo Valero, Francesc Viñes, Francesc Illas, Luca M. Ghiringhelli, Sergey V. Levchenko and Matthias Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO₂ activation on semiconductor oxides.

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Journal Article

Purcell, Thomas, Matthias Scheffler, Christian Carbogno and Luca M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach.

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Journal Article

Regler, Benjamin, Matthias Scheffler and Luca M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions.

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Journal Article

Sbailò, Luigi, Ádám Fekete, Luca M. Ghiringhelli and Matthias Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding.

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Journal Article

Zhou, Yuanyuan, Chunye Zhu, Matthias Scheffler and Luca M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100).

MPG.PuRe

2021

Journal Article

Dutta, Arghya, Jilles Vreeken, Luca M. Ghiringhelli and Tristan Bereau: Data-driven equation for drug-membrane permeability across drugs and membranes.

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Journal Article

Dutta, Arghya, Jilles Vreeken, Luca M. Ghiringhelli and Tristan Bereau: Publisher's Note: "Data-driven equation for drug-membrane permeability across drugs and membranes" [J. J. chem. Phys. 154, 244114 (2021)].

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Journal Article

Foppa, Lucas, Luca M. Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke and Matthias Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.

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Journal Article

Leitherer, Andreas, Angelo Ziletti and Luca M. Ghiringhelli: Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning.

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