Publications of Matthias Scheffler

B. Lim: Discussion, implementation and demonstration of AI-guided active workflows. Technische Universität Darmstadt

M. Oehlers: Identifying exceptional data points in materials science using machine learning. Technische Universität Berlin

E. Ahmetcik: Machine Learning of the Stability of Octet Binaries. Technische Universität Berlin

H.-H. Kowalski: First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Technische Universität Berlin

P.M. Müller: Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Technische Universität Berlin

S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C.R.A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, A. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L.M. Ghiringhelli, S.K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M.S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C.H. Liebscher, A.J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J.R. Mianroodi, J. Neugebauer, T.A.R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D.F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R.P. Xian, Y. Yao and M. Zhao: Roadmap on Data-Centric Materials Science., in press.

G. Bellini, F. Girgsdies, G. Koch, S. Carey, O. Timpe, G. Auffermann, M. Scheffler, R. Schlögl, L. Foppa and A. Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI., in press.

L. Foppa and M. Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups., in press.

S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler and V. Blum: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms., in press.

M. Boley, F. Luong, S. Teshuva, D.F. Schmidt, L. Foppa and M. Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery., in press.

L. Foppa and M. Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance., in press.

S. Lu, L.M. Ghiringhelli, C. Carbogno, J. Wang and M. Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials., in press.

D. Speckhard, C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler and C. Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models., in press.

V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T.D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu and D. Perez: Roadmap on Electronic Structure Codes in the Exascale Era., in press.

M. Boley and M. Scheffler: Learning Rules for Materials Properties and Functions., in press.

J. Kloppenburg, L. Nemec, B. Lange, M. Scheffler and V. Blum: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search., in press.

A. Mazheika, Y. Wang, R. Valero, L.M. Ghiringhelli, F. Vines, F. Illas, S.V. Levchenko and M. Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces., in press.

C.M. Acosta, R. Ouyang, A. Fazzio, M. Scheffler, L.M. Ghiringhelli and C. Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing., in press.

L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards a Common Format for Computational Materials Science Data. (131), 1–16 (2016).

R.M. Nieminen, S. Bonella, L. Drury, M. Scheffler and E. Molinari: Three European Centers of Excellence in Computational Science. (133), 1–13 (2016).