Publications of Luca M. Ghiringhelli

Journal Article (57)

Journal Article
Regler, B.; Scheffler, M.; Ghiringhelli, L. M.: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), pp. 1815 - 1864 (2022)
Journal Article
Kulik, H. J.; Hammerschmidt, T.; Schmidt, J.; Botti, S.; Marques, M. A. L.; Boley, M.; Scheffler, M.; Todorović, M.; Rinke, P.; Oses, C. et al.; Smolyanyuk, A.; Curtarolo, S.; Tkatchenko, A.; Bartók, A. P.; Manzhos, S.; Ihara, M.; Carrington, T.; Behler, J.; Isayev, O.; Veit, M.; Grisafi, A.; Nigam, J.; Ceriotti, M.; Schütt, K. T.; Westermayr, J.; Gastegger, M.; Maurer, R. J.; Kalita, B.; Burke, K.; Nagai, R.; Akashi, R.; Sugino, O.; Hermann, J.; Noé, F.; Pilati, S.; Draxl, C.; Kuban, M.; Rigamonti, S.; Scheidgen, M.; Esters, M.; Hicks, D.; Toher, C.; Balachandran, P. V.; Tamblyn, I.; Whitelam, S.; Bellinger, C.; Ghiringhelli, L. M.: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022)
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Foppa, L.; Purcell, T.; Levchenko, S. V.; Scheffler, M.; Ghiringhelli, L. M.: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022)
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Zhou, Y.; Zhu, C.; Scheffler, M.; Ghiringhelli, L. M.: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). Physical Review Letters 128 (24), 246101 (2022)
Journal Article
Carbogno, C.; Thygesen, K. S.; Bieniek, B.; Draxl, C.; Ghiringhelli, L. M.; Gulans, A.; Hofmann, O. T.; Jacobsen, K. W.; Lubeck, S.; Mortensen, J. J. et al.; Strange, M.; Wruss, E.; Scheffler, M.: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022)
Journal Article
Liu, X.; Wang, X.; Gao, S.; Chang, V.; Tom, R.; Yu, M.; Ghiringhelli, L. M.; Marom, N.: Finding predictive models for singlet fission by machine learning. npj Computational Materials 8, 70 (2022)
Journal Article
Purcell, T.; Scheffler, M.; Carbogno, C.; Ghiringhelli, L. M.: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022)
Journal Article
Foppa, L.; Sutton, C. A.; Ghiringhelli, L. M.; De, S.; Löser, P.; Schunk, S. A.; Schäfer, A.; Scheffler, M.: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), pp. 2233 - 2232 (2022)
Journal Article
Foppa, L.; Ghiringhelli, L. M.: Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), pp. 196 - 206 (2022)
Journal Article
Foppa, L.; Ghiringhelli, L. M.: Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), p. 207 - 207 (2022)
Journal Article
Mazheika, A.; Wang, Y.; Valero, R.; Viñes, F.; Illas, F.; Ghiringhelli, L. M.; Levchenko, S. V.; Scheffler, M.: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 13, 419 (2022)
Journal Article
Foppa, L.; Ghiringhelli, L. M.; Girgsdies, F.; Hashagen, M.; Kube, P.; Hävecker, M.; Carey, S.; Tarasov, A.; Kraus, P.; Rosowski, F. et al.; Schlögl, R.; Trunschke, A.; Scheffler, M.: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), pp. 1016 - 1026 (2021)
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Leitherer, A.; Ziletti, A.; Ghiringhelli, L. M.: Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning. Nature Communications 12 (1), 6234 (2021)
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Talirz, L.; Ghiringhelli, L. M.; Smit, B.: Trends in Atomistic Simulation Software Usage [Articlev1.0]. Living Journal of Computational Molecular Science 3 (1), pp. 1 - 12 (2021)
Journal Article
Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.: Publisher's Note: "Data-driven equation for drug-membrane permeability across drugs and membranes" [J. J. chem. Phys. 154, 244114 (2021)]. The Journal of Chemical Physics 155 (3), 039901 (2021)
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Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.: Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)
Journal Article
Wouters, C.; Sutton, C. A.; Ghiringhelli, L. M.; Markut, T.; Schewski, R.; Hassa, A.; Von Wenckstern, H.; Grundmann, M.; Scheffler, M.; Albrecht, M.: Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination. Physical Review Materials 4 (12), 125001 (2020)
Journal Article
Trunschke, A.; Bellini, G.; Boniface, M.; Carey, S.; Dong, J.; Erdem, E.; Foppa, L.; Frandsen, W.; Geske, M.; Ghiringhelli, L. M. et al.; Girgsdies, F.; Hanna, R.; Hashagen, M.; Hävecker, M.; Huff, G.; Knop-Gericke, A.; Koch, G.; Kraus, P.; Kröhnert, J.; Kube, P.; Lohr, S.; Lunkenbein, T.; Masliuk, L.; Naumann d’Alnoncourt, R.; Omojola, T.; Pratsch, C.; Richter, S.; Rohner, C.; Rosowski, F.; Rüther, F.; Scheffler, M.; Schlögl, R.; Tarasov, A.; Teschner, D.; Timpe, O.; Trunschke, P.; Wang, Y.; Wrabetz, S.: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), pp. 1683 - 1699 (2020)
Journal Article
Sutton, C. A.; Boley, M.; Ghiringhelli, L. M.; Rupp, M.; Vreeken, J.; Scheffler, M.: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020)
Journal Article
Cao, G.; Ouyang, R.; Ghiringhelli, L. M.; Scheffler, M.; Liu, H.; Carbogno, C.; Zhang, Z.: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)
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