Publications of Matthias Scheffler
All genres
Thesis - Master (5)
2021
Thesis - Master
Oehlers, Melina: Identifying exceptional data points in materials science using machine learning.
2016
Thesis - Master
Ahmetcik, Emre: Machine Learning of the Stability of Octet Binaries.
Thesis - Master
Kowalski, Hagen-Henrik: First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques.
Thesis - Bachelor (1)
2018
Thesis - Bachelor
: Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles.
Working Paper (15)
2024
Working Paper
Ralph Ernstorfer, , Lucas Foppa, , , , Luca M. Ghiringhelli, , , , , , , , , Sebastian Kokott, , , , , , , , , , , , , , , , , , , , , , Matthias Scheffler, , , , , Annette Trunschke, , , , and : , , , , , , , , , Roadmap on Data-Centric Materials Science.
Working Paper
Bellini, Giulia, Frank Girgsdies, Gregor Koch, Spencer Carey, Olaf Timpe, , Matthias Scheffler, Robert Schlögl, Lucas Foppa and Annette Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI.
Working Paper
Foppa, Lucas and Matthias Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.
Working Paper
Kokott, Sebastian, , , Christian Carbogno, , , , Matthias Scheffler and : Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.
2023
Working Paper
Lucas Foppa and Matthias Scheffler: , , , , From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.
Working Paper
Foppa, Lucas and Matthias Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.
Working Paper
Luca M. Ghiringhelli, Christian Carbogno, and Matthias Scheffler: , On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials.
Working Paper
Speckhard, Daniel, Christian Carbogno, Luca M. Ghiringhelli, , Matthias Scheffler and : Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models.
2022
Working Paper
Matthias Scheffler, , , , , , , and : , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , Roadmap on Electronic Structure Codes in the Exascale Era.
2021
Working Paper
Matthias Scheffler: and Learning Rules for Materials Properties and Functions.
2019
Working Paper
Kloppenburg, Jan, Lydia Nemec, , Matthias Scheffler and : The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search.
Working Paper
Mazheika, Aliaksei, Yanggang Wang, , Luca M. Ghiringhelli, , , Sergey V. Levchenko and Matthias Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces.
2018
Working Paper
Runhai Ouyang, , Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: , Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing.
2016
Working Paper
Ghiringhelli, Luca M., Christian Carbogno, Sergey V. Levchenko, Fawzi Roberto Mohamed, , , and Matthias Scheffler: Towards a Common Format for Computational Materials Science Data.
Working Paper
Matthias Scheffler and : , , , Three European Centers of Excellence in Computational Science.
Issue (1)
2007
Issue
Scheffler, Matthias and : Focus on Advances in Surface and Interface Science.