E-LIB Suche - Ergebnisse für: Schütt, Kristof T.

1

A data science roadmap for open science organizations engag..:

Edfeldt, Kristina ; Edwards, Aled M. ; Engkvist, Ola...
Nature Communications. 15 (2024) 1 - p. , 2024

2

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/..

3

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/..

4

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/..

5

Higher-Order Explanations of Graph Neural Networks via Rele..:

Schnake, Thomas ; Eberle, Oliver ; Lederer, Jonas...
IEEE Transactions on Pattern Analysis and Machine Intelligence. 44 (2022) 11 - p. 7581-7596 , 2022

Link: https://doi.org/10.1109/..

6

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/..

7

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/..

8

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/..

9

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/..

10

Learning Representations of Molecules and Materials with At..:

, In: Machine Learning Meets Quantum Physics; Lecture Notes in Physics,

Schütt, Kristof T. ; Tkatchenko, Alexandre ; Müller, Klaus-Robert - p. 215-230 , 2020

Link: https://doi.org/10.1007/..

11

Machine Learning Meets Quantum Physics

Lecture Notes in Physics, 968

Schütt, Kristof T ; Chmiela, Stefan ; von Lilienfeld, O. Anatole... - 1st ed. 2020 . , 2020

Link: https://doi.org/10.1007/..

12

Introduction:

, In: Machine Learning Meets Quantum Physics; Lecture Notes in Physics,

Schütt, Kristof T. ; Chmiela, Stefan ; von Lilienfeld, O. Anatole... - p. 1-4 , 2020

Link: https://doi.org/10.1007/..

13

Autonomous robotic nanofabrication with reinforcement learn..:

Leinen, Philipp ; Esders, Malte ; Schütt, Kristof T....
Science Advances. 6 (2020) 36 - p. , 2020

Link: https://doi.org/10.1126/..

14

Quantum-Chemical Insights from Interpretable Atomistic Neur..:

, In: Explainable AI: Interpreting, Explaining and Visualizing Deep Learning; Lecture Notes in Computer Science,

Schütt, Kristof T. ; Gastegger, Michael ; Tkatchenko, Alexandre. - p. 311-330 , 2019

Link: https://doi.org/10.1007/..

15

The (Un)reliability of Saliency Methods:

, In: Explainable AI: Interpreting, Explaining and Visualizing Deep Learning; Lecture Notes in Computer Science,

Kindermans, Pieter-Jan ; Hooker, Sara ; Adebayo, Julius... - p. 267-280 , 2019

Link: https://doi.org/10.1007/..