Publications of Matthias Rupp
All genres
Journal Article (12)
2023
Journal Article
Langer, Marcel Florin, Florian Knoop, Christian Carbogno, Matthias Scheffler and Matthias Rupp: Heat flux for semilocal machine-learning potentials.
2022
Journal Article
and Matthias Rupp: Unified representation of molecules and crystals for machine learning.
Journal Article
Langer, Marcel Florin, Alex Goeßmann and Matthias Rupp: Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning.
2020
Journal Article
Sutton, Christopher A., , Luca M. Ghiringhelli, Matthias Rupp, and Matthias Scheffler: Identifying domains of applicability of machine learning models for materials science.
2019
Journal Article
, Matthias Rupp, , , , , , and : Machine-learned multi-system surrogate models for materials prediction.
Journal Article
, , Matthias Rupp, and : Chemical diversity in molecular orbital energy predictions with kernel ridge regression.
2016
Journal Article
, , , , , , Matthias Rupp, and : Understanding machine-learned density functionals.
2015
Journal Article
Rupp, Matthias: Special issue on machine learning and quantum mechanics.
Journal Article
Rupp, Matthias: Machine learning for quantum mechanics in a nutshell.
Journal Article
Rupp, Matthias, and : Machine Learning for Quantum Mechanical Properties of Atoms in Molecules.
Journal Article
, Matthias Rupp, and : Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives.
2012
Journal Article
, Katja Hansen, , Matthias Rupp, and : Optimizing transition states via kernel-based machine learning.
Talk (36)
2019
Talk
Rupp, Matthias: Exact Representations of Molecules and Materials for Accurate Interpolation of Ab Initio Simulations.
(Workshop, Developing High-Dimensional Potential Energy Surfaces – From the Gas Phase to Materials, Georg-August-Universität Göttingen, Göttingen, Germany, Apr 2019).
Talk
Rupp, Matthias: Quantum Mechanics and Machine Learning: Rapid Accurate Interpolation of Electronic Structure Calculations for Molecules and Materials.
(BASF, Ludwigshafen, Germany, Jan 2019).
Talk
Rupp, Matthias: Machine Learning and Quantum Mechanics: Accurate Interpolation of Ab Initio Simulation.
(Warwick Centre for Predictive Modelling, University of Warwick, Coventry, UK, Jan 2019).
2018
Talk
Rupp, Matthias: Machine Learning for Materials.
(TMS 2018, 147th Annual Meeting & Exhibition, The Minerals, Metals & Materials Society, Phoenix, AZ, USA, Mar 2018).
Talk
Rupp, Matthias: Machine Learning for Molecules and Materials: Potential and Limitations of Data-Driven Chemistry.
(27th Austin Symposium on Molecular Structure and Dynamics, ASMD, Dallas, TX, USA, Mar 2018).
Talk
Rupp, Matthias: Machine Learning for Quantum Mechanics: Interpolation of Electronic Structure Calculations.
(Seminar, Los Alamos National Laboratory, Los Alamos, NM, USA, Mar 2018).
Talk
Rupp, Matthias: Machine Learning for Quantum Mechanics.
(Data Science Workshop, Scuola Internazionale Superiore di Studi Avanzati, SISSA, Trieste, Italy, Feb 2018).
Talk
Rupp, Matthias: Kernel-Based Machine Learning for Materials.
(BiGmax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Irsee, Germany, Apr 2018).