Kristof T Schütt (K T Schütt)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 16

Top Venues

Nature communications

The Journal of chemical physics

Chemical science

Science advances

Technische Universität Berlin

Technische Universität Berlin (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Technische Universität Berlin

Germany

Research Assistant :: Machine Learning

Education History

Technische Universität Berlin

Germany

PHD :: Machine Learning

Technische Universität Berlin

Germany

MSC

Technische Universität Berlin

Germany

BSC

Publications

Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert, Kristof T Schütt
PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling. Chemical science (2024)
Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert, Kristof T Schütt
PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling. Chemical science (2024)
Kristina Edfeldt, Aled Morgan Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G Hulcoop, Andrew R Leach, Brian D Marsden, Amelie Tjaden, Leonie Misquitta, Susanne Müller, Dafydd R Owen, Kristof T Schütt, Nicholas Skelton, Andreas Steffen, Alexander Trospsha, Erik Vernet, Yanli Wang, James Wellnitz, Timothy M Willson, Djork-Arné Clevert, Benjamin Haibe-Kains, Lovisa Holmberg Schiavone, Matthieu Schapira
A data science roadmap for open science organizations engaged in early-stage drug discovery. Nature communications 15 (1) (2024)
Kristina Edfeldt, Aled Morgan Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G Hulcoop, Andrew R Leach, Brian D Marsden, Amelie Tjaden, Leonie Misquitta, Susanne Müller, Dafydd R Owen, Kristof T Schütt, Nicholas Skelton, Andreas Steffen, Alexander Trospsha, Erik Vernet, Yanli Wang, James Wellnitz, Timothy M Willson, Djork-Arné Clevert, Benjamin Haibe-Kains, Lovisa Holmberg Schiavone, Matthieu Schapira
A data science roadmap for open science organizations engaged in early-stage drug discovery. Nature communications 15 (1) (2024)
Kristina Edfeldt, Aled Morgan Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G Hulcoop, Andrew R Leach, Brian D Marsden, Amelie Tjaden, Leonie Misquitta, Susanne Müller, Dafydd R Owen, Kristof T Schütt, Nicholas Skelton, Andreas Steffen, Alexander Trospsha, Erik Vernet, Yanli Wang, James Wellnitz, Timothy M Willson, Djork-Arné Clevert, Benjamin Haibe-Kains, Lovisa Holmberg Schiavone, Matthieu Schapira
A data science roadmap for open science organizations engaged in early-stage drug discovery. Nature communications 15 (1) (2024)
Kristof T Schütt, Stefaan S P Hessmann, Niklas W A Gebauer, Jonas Lederer, Michael Gastegger
SchNetPack 2.0: A neural network toolbox for atomistic machine learning. The Journal of chemical physics 158 (14) (2023)
Niklas W A Gebauer, Michael Gastegger, Stefaan S P Hessmann, Klaus-Robert Müller, Kristof T Schütt
Inverse design of 3d molecular structures with conditional generative neural networks. Nature communications 13 (1) (2022)
Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Machine Learning Force Fields. Chemical reviews 121 (16) (2021)
Michael Gastegger, Kristof T Schütt, Klaus-Robert Müller
Machine learning of solvent effects on molecular spectra and reactions. Chemical science 12 (34) (2021)
Julia Westermayr, Michael Gastegger, Kristof T Schütt, Reinhard J Maurer
Perspective on integrating machine learning into computational chemistry and materials science. The Journal of chemical physics 154 (23) (2021)
Michael Gastegger, A McSloy, M Luya, Kristof T Schütt, Reinhard J Maurer
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation. The Journal of chemical physics 153 (4) (2020)
Philipp Leinen, Malte Esders, Kristof T Schütt, Christian Wagner, Klaus-Robert Müller, F Stefan Tautz
Autonomous robotic nanofabrication with reinforcement learning. Science advances 6 (36) (2020)
Kristof T Schütt, M Gastegger, A Tkatchenko, K-R Müller, R J Maurer
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions. Nature communications 10 (1) (2019)
Kristof T Schütt, P Kessel, M Gastegger, K A Nicoli, Alexandre Tkatchenko, K-R Müller
SchNetPack: A Deep Learning Toolbox For Atomistic Systems. Journal of chemical theory and computation 15 (1) (2018)
Kristof T Schütt, H E Sauceda, P-J Kindermans, A Tkatchenko, K-R Müller
SchNet - A deep learning architecture for molecules and materials. The Journal of chemical physics 148 (24) (2018)
Stefan Chmiela, Alexandre Tkatchenko, Huziel E Sauceda, Igor Poltavsky, Kristof T Schütt, Klaus-Robert Müller
Machine learning of accurate energy-conserving molecular force fields. Science advances 3 (5) (2017)

Kristof T Schütt.css-eqlu8i{font-size:small;padding-left:4px;} (K T Schütt)

Publication Activity (10 Years)

Top Topics

Top Venues

Kristof T Schütt (K T Schütt)