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2020 – today
- 2024
[j3]Malte Esders
, Gimmy Alex Fernandez Ramirez, Michael Gastegger, Satya Swarup Samal:
Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points. Comput. Chem. Eng. 182: 108574 (2024)- [j2]Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, José Jiménez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noé, Regina Barzilay, Tommi S. Jaakkola:
Improved motif-scaffolding with SE(3) flow matching. Trans. Mach. Learn. Res. 2024 (2024) - [i11]Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, José Jiménez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noé, Regina Barzilay, Tommi S. Jaakkola:
Improved motif-scaffolding with SE(3) flow matching. CoRR abs/2401.04082 (2024) - 2023
- [j1]Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro A. Sánchez-Murcia:
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning. J. Chem. Inf. Model. 63(15): 4623-4632 (2023) - [c4]Ping Xiong, Thomas Schnake, Michael Gastegger, Grégoire Montavon, Klaus-Robert Müller, Shinichi Nakajima:
Relevant Walk Search for Explaining Graph Neural Networks. ICML 2023: 38301-38324 - [i10]Malte Esders, Gimmy Alex Fernandez Ramirez, Michael Gastegger, Satya Swarup Samal:
Scaling machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points. CoRR abs/2307.13621 (2023) - 2022
- [i9]Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke:
Automatic Identification of Chemical Moieties. CoRR abs/2203.16205 (2022) - [i8]Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller:
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations. CoRR abs/2205.08306 (2022) - 2021
- [c3]Kristof Schütt, Oliver T. Unke, Michael Gastegger:
Equivariant message passing for the prediction of tensorial properties and molecular spectra. ICML 2021: 9377-9388 - [c2]Oliver T. Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess E. Smidt, Klaus-Robert Müller:
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities. NeurIPS 2021: 14434-14447 - [i7]Kristof T. Schütt, Oliver T. Unke, Michael Gastegger:
Equivariant message passing for the prediction of tensorial properties and molecular spectra. CoRR abs/2102.03150 (2021) - [i6]Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller:
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects. CoRR abs/2105.00304 (2021) - [i5]Niklas W. A. Gebauer, Michael Gastegger, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Kristof T. Schütt:
Inverse design of 3d molecular structures with conditional generative neural networks. CoRR abs/2109.04824 (2021) - 2020
- [i4]Julia Westermayr, Michael Gastegger, Philipp Marquetand:
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics. CoRR abs/2002.07264 (2020)
2010 – 2019
- 2019
- [c1]Niklas W. A. Gebauer, Michael Gastegger, Kristof Schütt:
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. NeurIPS 2019: 7564-7576 - [p1]Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller:
Quantum-Chemical Insights from Interpretable Atomistic Neural Networks. Explainable AI 2019: 311-330 - [i3]Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt:
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. CoRR abs/1906.00957 (2019) - 2018
- [i2]Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller:
Quantum-chemical insights from interpretable atomistic neural networks. CoRR abs/1806.10349 (2018) - [i1]Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt:
Generating equilibrium molecules with deep neural networks. CoRR abs/1810.11347 (2018)
Coauthor Index
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