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Gastegger, Michael
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1

Scaling up machine learning-based chemical plant simulation..:

Esders, Malte ; Ramirez, Gimmy Alex Fernandez ; Gastegger, Michael.
Computers & Chemical Engineering.  182 (2024)  - p. 108574 , 2024
Link: https://doi.org/10.1016/..
 
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2

Prediction of Enzyme Catalysis by Computing Reaction Energy..:

Platero-Rochart, Daniel ; Krivobokova, Tatyana ; Gastegger, Michael..
Journal of Chemical Information and Modeling.  63 (2023)  15 - p. 4623-4632 , 2023
Link: https://doi.org/10.1021/..
 
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3

SchNetPack 2.0: A neural network toolbox for atomistic mach..:

Schütt, Kristof T. ; Hessmann, Stefaan S. P. ; Gebauer, Niklas W. A...
The Journal of Chemical Physics.  158 (2023)  14 - p. , 2023
Link: https://doi.org/10.1063/..
 
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4

Automatic identification of chemical moieties:

Lederer, Jonas ; Gastegger, Michael ; Schütt, Kristof T....
Physical Chemistry Chemical Physics.  25 (2023)  38 - p. 26370-26379 , 2023
Link: https://doi.org/10.1039/..
 
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5

Inverse design of 3d molecular structures with conditional ..:

Gebauer, Niklas W. A. ; Gastegger, Michael ; Hessmann, Stefaan S. P...
Nature Communications.  13 (2022)  1 - p. , 2022
Link: https://doi.org/10.1038/..
 
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6

Deep learning study of tyrosine reveals that roaming can le..:

Westermayr, Julia ; Gastegger, Michael ; Vörös, Dóra...
Nature Chemistry.  14 (2022)  8 - p. 914-919 , 2022
Link: https://doi.org/10.1038/..
 
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7

Combining Machine Learning and Computational Chemistry for ..:

Keith, John A. ; Vassilev-Galindo, Valentin ; Cheng, Bingqing...
Chemical Reviews.  121 (2021)  16 - p. 9816-9872 , 2021
Link: https://doi.org/10.1021/..
 
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8

Perspective on integrating machine learning into computatio..:

Westermayr, Julia ; Gastegger, Michael ; Schütt, Kristof T..
The Journal of Chemical Physics.  154 (2021)  23 - p. , 2021
Link: https://doi.org/10.1063/..
 
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9

SpookyNet: Learning force fields with electronic degrees of..:

Unke, Oliver T. ; Chmiela, Stefan ; Gastegger, Michael...
Nature Communications.  12 (2021)  1 - p. , 2021
Link: https://doi.org/10.1038/..
 
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10

Machine learning of solvent effects on molecular spectra an..:

Gastegger, Michael ; Schütt, Kristof T. ; Müller, Klaus-Robert
Chemical Science.  12 (2021)  34 - p. 11473-11483 , 2021
Link: https://doi.org/10.1039/..
 
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11

Machine Learning Force Fields:

Unke, Oliver T. ; Chmiela, Stefan ; Sauceda, Huziel E....
Chemical Reviews.  121 (2021)  16 - p. 10142-10186 , 2021
Link: https://doi.org/10.1021/..
 
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12

Molecular force fields with gradient-domain machine learnin..:

Sauceda, Huziel E. ; Gastegger, Michael ; Chmiela, Stefan..
The Journal of Chemical Physics.  153 (2020)  12 - p. 124109 , 2020
Link: https://doi.org/10.1063/..
 
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13

Combining SchNet and SHARC: The SchNarc Machine Learning Ap..:

Westermayr, Julia ; Gastegger, Michael ; Marquetand, Philipp
The Journal of Physical Chemistry Letters.  11 (2020)  10 - p. 3828-3834 , 2020
Link: https://doi.org/10.1021/..
 
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14

Molecular Dynamics with Neural Network Potentials:

, In: Machine Learning Meets Quantum Physics; Lecture Notes in Physics,
Gastegger, Michael ; Marquetand, Philipp - p. 233-252 , 2020
Link: https://doi.org/10.1007/..
 
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15

Machine learning enables long time scale molecular photodyn..:

Westermayr, Julia ; Gastegger, Michael ; Menger, Maximilian F. S. J....
Chemical Science.  10 (2019)  35 - p. 8100-8107 , 2019
Link: https://doi.org/10.1039/..
 
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