Kristof T. Schütt
Technische Universität Berlin
H-index: 26
Europe-Germany
Top articles of Kristof T. Schütt
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation | Tuan Le Julian Cremer Frank Noé Djork-Arné Clevert Kristof Schütt | 2024 | |
SchNetPack 2.0: A neural network toolbox for atomistic machine learning | The Journal of Chemical Physics | Kristof T Schütt Stefaan SP Hessmann Niklas WA Gebauer Jonas Lederer Michael Gastegger | 2023/4/14 |
Automatic identification of chemical moieties | Physical Chemistry Chemical Physics | Jonas Lederer Michael Gastegger Kristof T Schütt Michael Kampffmeyer Klaus-Robert Müller | 2023 |
Roadmap on machine learning in electronic structure | Electronic Structure | Heather J Kulik Thomas Hammerschmidt Jonathan Schmidt Silvana Botti Miguel AL Marques | 2022/8/19 |
Inverse design of 3d molecular structures with conditional generative neural networks | Nature Communications | Niklas WA Gebauer Michael Gastegger Stefaan SP Hessmann Klaus-Robert Müller Kristof T Schütt | 2022 |
A standing molecule as a coherent single-electron field emitter | Taner Esat Marvin Knol Philipp Leinen Matthew FB Green Malte Esders | 2021/7/5 | |
Perspective on integrating machine learning into computational chemistry and materials science | The Journal of Chemical Physics | Julia Westermayr Michael Gastegger Kristof T Schütt Reinhard J Maurer | 2021/6/21 |
Machine learning force fields | Oliver T Unke Stefan Chmiela Huziel E Sauceda Michael Gastegger Igor Poltavsky | 2021/3/11 | |
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects | Nature Communications | Oliver T Unke Stefan Chmiela Michael Gastegger Kristof T Schütt Huziel E Sauceda | 2021/5/1 |
Equivariant message passing for the prediction of tensorial properties and molecular spectra | Kristof T Schütt Oliver T Unke Michael Gastegger | 2021 | |
Datasets: Machine learning of solvent effects on molecular spectra and reactions | Michael Gastegger Kristof T Schütt Klaus-Robert Müller | 2021/7/26 | |
Machine learning of solvent effects on molecular spectra and reactions | Chemical Science | Michael Gastegger Kristof T Schütt Klaus Robert Mueller | 2021/7/23 |
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation | The Journal of Chemical Physics | Michael Gastegger Adam McSloy Michael Luya Kristof T Schütt Reinhard J Maurer | 2020/7/28 |
Machine learning meets quantum physics | Lecture Notes in Physics | Kristof T Schütt Stefan Chmiela O Anatole Von Lilienfeld Alexandre Tkatchenko Koji Tsuda | 2020 |
Learning representations of molecules and materials with atomistic neural networks | Machine Learning Meets Quantum Physics | Kristof T Schütt Alexandre Tkatchenko Klaus-Robert Müller | 2020 |
Autonomous robotic nanofabrication with reinforcement learning | Science Advances | Philipp Leinen Malte Esders Kristof T Schütt Christian Wagner Klaus-Robert Müller | 2020/9/2 |
Co-Authors
