Publications of Matthias Scheffler
All genres
Thesis - Master (5)
2021
Thesis - Master
Discussion, implementation and demonstration of AI-guided active workflows. Master, Technische Universität, Darmstadt (2021)
Thesis - Master
Identifying exceptional data points in materials science using machine learning. Master, Technische Universität, Berlin (2021)
2016
Thesis - Master
First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Master, Technische Universität, Berlin (2016)
Thesis - Master
Machine Learning of the Stability of Octet Binaries. Master, Technische Universität, Berlin (2016)
Thesis - Bachelor (1)
2018
Thesis - Bachelor
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Bachelor, Technische Universität, Berlin (2018)
Working Paper (13)
2024
Working Paper
Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups. (2024)
Working Paper
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. (2024)
2023
Working Paper
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. (2023)
Working Paper
Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance. (2023)
Working Paper
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials. (2023)
Working Paper
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)
2022
Working Paper
Roadmap on Electronic Structure Codes in the Exascale Era. (2022)
2021
Working Paper
Learning Rules for Materials Properties and Functions. (2021)
2019
Working Paper
Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)
Working Paper
The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search. (2019)
2018
Working Paper
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)
2016
Working Paper
Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.
Working Paper
Towards a Common Format for Computational Materials Science Data. Psi-k Scientific Highlight Of The Month (131) pp. 1 - 16 (2016), 16 pp.
Issue (1)
2007
Issue
Focus on Advances in Surface and Interface Science (Special issue). New Journal of Physics 9 (2007)
Editorial (1)
2023
Editorial
10, 626 (2023)
Shared Metadata for Data-Centric Materials Science. Scientific Data