Publications of Matthias Scheffler
All genres
Thesis - Master (5)
881.
Thesis - Master
Discussion, implementation and demonstration of AI-guided active workflows. Master, Technische Universität, Darmstadt (2021)
882.
Thesis - Master
Identifying exceptional data points in materials science using machine learning. Master, Technische Universität, Berlin (2021)
883.
Thesis - Master
First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Master, Technische Universität, Berlin (2016)
884.
Thesis - Master
Machine Learning of the Stability of Octet Binaries. Master, Technische Universität, Berlin (2016)
Thesis - Bachelor (1)
885.
Thesis - Bachelor
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Bachelor, Technische Universität, Berlin (2018)
Working Paper (15)
886.
Working Paper
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI. (2024)
887.
Working Paper
Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups. (2024)
888.
Working Paper
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. (2024)
889.
Working Paper
Roadmap on Data-Centric Materials Science. (2024)
890.
Working Paper
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. (2023)
891.
Working Paper
Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance. (2023)
892.
Working Paper
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials. (2023)
893.
Working Paper
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)
894.
Working Paper
Roadmap on Electronic Structure Codes in the Exascale Era. (2022)
895.
Working Paper
Learning Rules for Materials Properties and Functions. (2021)
896.
Working Paper
Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)
897.
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)
898.
Working Paper
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)
899.
Working Paper
Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.
900.
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.