Michael Gastegger

20 papers A* 4Journal 15

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models. CoRR Yu Xie, Ludwig Winkler, Lixin Sun, Sarah Lewis, Adam Evan Foster, José Jiménez-Luna, Tim Hempel, Michael Gastegger, Yaoyi Chen, Iryna Zaporozhets, Cecilia Clementi, Christopher M. Bishop, Frank Noé
2024	J	`jnl`	Improved motif-scaffolding with SE(3) flow matching. CoRR 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
2024	J	`jnl`	Improved motif-scaffolding with SE(3) flow matching. Trans. Mach. Learn. Res. 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
2024	J	`jnl`	Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points. Comput. Chem. Eng. Malte Esders, Gimmy Alex Fernandez Ramirez, Michael Gastegger, Satya Swarup Samal
2023	J	`jnl`	Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning. J. Chem. Inf. Model. Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro A. Sánchez-Murcia
2023	A*	`conf`	Relevant Walk Search for Explaining Graph Neural Networks. ICML Ping Xiong, Thomas Schnake, Michael Gastegger, Grégoire Montavon, Klaus-Robert Müller, Shinichi Nakajima
2023	J	`jnl`	Scaling machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points. CoRR Malte Esders, Gimmy Alex Fernandez Ramirez, Michael Gastegger, Satya Swarup Samal
2022	J	`jnl`	Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations. CoRR 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
2022	J	`jnl`	Automatic Identification of Chemical Moieties. CoRR Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke
2021	A*	`conf`	Equivariant message passing for the prediction of tensorial properties and molecular spectra. ICML Kristof Schütt, Oliver T. Unke, Michael Gastegger
2021	J	`jnl`	Equivariant message passing for the prediction of tensorial properties and molecular spectra. CoRR Kristof T. Schütt, Oliver T. Unke, Michael Gastegger
2021	J	`jnl`	Inverse design of 3d molecular structures with conditional generative neural networks. CoRR Niklas W. A. Gebauer, Michael Gastegger, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Kristof T. Schütt
2021	A*	`conf`	SE(3)-equivariant prediction of molecular wavefunctions and electronic densities. NeurIPS Oliver T. Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess E. Smidt, Klaus-Robert Müller
2021	J	`jnl`	SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects. CoRR Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller
2020	J	`jnl`	Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics. CoRR Julia Westermayr, Michael Gastegger, Philipp Marquetand
2019	—	`ch.`	Quantum-Chemical Insights from Interpretable Atomistic Neural Networks. Explainable AI Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
2019	A*	`conf`	Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. NeurIPS Niklas W. A. Gebauer, Michael Gastegger, Kristof Schütt
2019	J	`jnl`	Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. CoRR Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt
2018	J	`jnl`	Generating equilibrium molecules with deep neural networks. CoRR Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt
2018	J	`jnl`	Quantum-chemical insights from interpretable atomistic neural networks. CoRR Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller