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Nature Communications
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November 10, 2025
Peering inside the black box by learning the relevance of many-body functions in neural network potentials
Klara Bonneau, Jonas Lederer, Clark Templeton, et al.
Journal of Chemical Theory and Computation
|
January 10, 2025
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
Malte Esders, Thomas Schnake, Jonas Lederer, et al.
The Journal of Chemical Physics
|
April 15, 2023
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
Kristof T Schütt, Stefaan S P Hessmann, Niklas W A Gebauer, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 26, 2023
Automatic identification of chemical moieties
Jonas Lederer, Michael Gastegger, Kristof T Schütt, et al.
IEEE Transactions on Pattern Analysis and Machine Intelligence
|
September 24, 2021
Higher-Order Explanations of Graph Neural Networks via Relevant Walks
Thomas Schnake, Oliver Eberle, Jonas Lederer, et al.
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Search research articles
Search
Showing results (1-10 of 5) with videos related to
Sort By:
Page
of 1
Nature Communications
|
November 10, 2025
Peering inside the black box by learning the relevance of many-body functions in neural network potentials
Klara Bonneau, Jonas Lederer, Clark Templeton, et al.
Journal of Chemical Theory and Computation
|
January 10, 2025
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
Malte Esders, Thomas Schnake, Jonas Lederer, et al.
The Journal of Chemical Physics
|
April 15, 2023
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
Kristof T Schütt, Stefaan S P Hessmann, Niklas W A Gebauer, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 26, 2023
Automatic identification of chemical moieties
Jonas Lederer, Michael Gastegger, Kristof T Schütt, et al.
IEEE Transactions on Pattern Analysis and Machine Intelligence
|
September 24, 2021
Higher-Order Explanations of Graph Neural Networks via Relevant Walks
Thomas Schnake, Oliver Eberle, Jonas Lederer, et al.
Page
of 1