Michael Gastegger
According to our database1,
Michael Gastegger
authored at least 15 papers
between 2018 and 2024.
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Bibliography
2024
2023
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning.
J. Chem. Inf. Model., August, 2023
Scaling machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points.
CoRR, 2023
Proceedings of the International Conference on Machine Learning, 2023
2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations.
CoRR, 2022
2021
Inverse design of 3d molecular structures with conditional generative neural networks.
CoRR, 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects.
CoRR, 2021
Proceedings of the Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra.
Proceedings of the 38th International Conference on Machine Learning, 2021
2020
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics.
CoRR, 2020
2019
Proceedings of the Explainable AI: Interpreting, 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules.
Proceedings of the Advances in Neural Information Processing Systems 32: Annual Conference on Neural Information Processing Systems 2019, 2019
2018