Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
Zaverkin, Viktor, Holzmüller, David, Christiansen, Henrik, Errica, Federico, Alesiani, Francesco, Takamoto, Makoto, Niepert, Mathias, Kästner, Johannes
Published in npj computational materials (29.04.2024)
Published in npj computational materials (29.04.2024)
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Journal Article
Transfer learning for chemically accurate interatomic neural network potentials
Zaverkin, Viktor, Holzmüller, David, Bonfirraro, Luca, Kästner, Johannes
Published in Physical chemistry chemical physics : PCCP (15.02.2023)
Published in Physical chemistry chemical physics : PCCP (15.02.2023)
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Journal Article
Exploring chemical and conformational spaces by batch mode deep active learning
Zaverkin, Viktor, Holzmüller, David, Steinwart, Ingo, Kästner, Johannes
Published in Digital discovery (10.10.2022)
Published in Digital discovery (10.10.2022)
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Journal Article
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
Zaverkin, Viktor, Netz, Julia, Zills, Fabian, Köhn, Andreas, Kästner, Johannes
Published in arXiv.org (03.12.2023)
Published in arXiv.org (03.12.2023)
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Journal Article
Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water
Zaverkin, Viktor, Holzmüller, David, Schuldt, Robin, Kästner, Johannes
Published in arXiv.org (03.12.2023)
Published in arXiv.org (03.12.2023)
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Journal Article
Reaction dynamics on amorphous solid water surfaces using interatomic machine learned potentials. Microscopic energy partition revealed from the P + H -> PH reaction
Molpeceres, Germán, Zaverkin, Viktor, Furuya, Kenji, Aikawa, Yuri, Kästner, Johannes
Published in arXiv.org (06.03.2023)
Published in arXiv.org (06.03.2023)
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Paper
Journal Article
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
Zaverkin, Viktor, Holzmüller, David, Christiansen, Henrik, Errica, Federico, Alesiani, Francesco, Takamoto, Makoto, Niepert, Mathias, Kästner, Johannes
Published in arXiv.org (02.11.2024)
Published in arXiv.org (02.11.2024)
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Paper
Journal Article
Transfer learning for chemically accurate interatomic neural network potentials
Zaverkin, Viktor, Holzmüller, David, Bonfirraro, Luca, Kästner, Johannes
Published in arXiv.org (28.01.2023)
Published in arXiv.org (28.01.2023)
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Journal Article
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
Zaverkin, Viktor, Alesiani, Francesco, Maruyama, Takashi, Errica, Federico, Christiansen, Henrik, Takamoto, Makoto, Weber, Nicolas, Niepert, Mathias
Year of Publication 23.05.2024
Year of Publication 23.05.2024
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Journal Article
Adaptive Message Passing: A General Framework to Mitigate Oversmoothing, Oversquashing, and Underreaching
Errica, Federico, Christiansen, Henrik, Zaverkin, Viktor, Maruyama, Takashi, Niepert, Mathias, Alesiani, Francesco
Year of Publication 27.12.2023
Year of Publication 27.12.2023
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Journal Article