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Marcel F. Langer
Tytuł
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Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning
MF Langer, A Goeßmann, M Rupp
npj Computational Materials 8 (1), 41, 2022
1162022
Stress and heat flux via automatic differentiation
MF Langer, JT Frank, F Knoop
The Journal of Chemical Physics 159 (17), 2023
132023
Heat flux for semilocal machine-learning potentials
MF Langer, F Knoop, C Carbogno, M Scheffler, M Rupp
Physical Review B 108 (10), L100302, 2023
122023
Probing the effects of broken symmetries in machine learning
MF Langer, SN Pozdnyakov, M Ceriotti
Machine Learning: Science and Technology 5 (4), 04LT01, 2024
32024
Fast and flexible range-separated models for atomistic machine learning
P Loche, KK Huguenin-Dumittan, M Honarmand, Q Xu, E Rumiantsev, ...
arXiv preprint arXiv:2412.03281, 2024
22024
The dark side of the forces: assessing non-conservative force models for atomistic machine learning
F Bigi, MF Langer, M Ceriotti
arXiv preprint arXiv:2412.11569, 2024
2024
Workflows for Artificial Intelligence
J Behler, G Csanyi, L Foppa, K Kang, MF Langer, JT Margraf, ...
2024
Machine learning for atomistic modeling: representations and thermal transport
MF Langer
Technische Universität Berlin, 2023
2023
Thermal Transport with Message Passing Neural Networks via the Green-Kubo Method
M Langer, F Knoop, C Carbogno, M Scheffler, M Rupp
APS March Meeting Abstracts 2022, Z32. 010, 2022
2022
Green-Kubo Thermal Conductivities with Message-Passing Neural Networks
M Langer, F Knoop, C Carbogno, M Scheffler, M Rupp
Bulletin of the American Physical Society, 2021
2021
Exact representations of molecules and materials for accurate interpolation of ab initio simulations
M Langer, A Goeßmann, M Rupp
Report on the Workshop “Developing High-Dimensional Potential Energy …, 0
Representing Molecules and Materials for Accurate Interpolation of Quantum-Mechanical Calculations
MF Langer
DPG Spring Meeting, 0
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