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Kristof T. Schütt

Researcher Next ID · RN-000517

Professor · Computer Science

Pfizer (Germany)

Berlin, Germany

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Not currently recruitingFunding unknown
Works count
64
Citation count
10,412
H-index
27
i10-index
34

About

64 publications and 10,402 citations recorded on OpenAlex.

Research interests

Computer Science
Machine Learning in Materials Science
Computational Drug Discovery Methods
Protein Structure and Dynamics
Explainable Artificial Intelligence (XAI)
Various Chemistry Research Topics

Publications

  • Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

    Nature Communications · 2019 · 10.1038/s41467-019-12875-2

  • SchNet – A deep learning architecture for molecules and materials

    The Journal of Chemical Physics · 2018 · 10.1063/1.5019779

  • Quantum-chemical insights from deep tensor neural networks

    Nature Communications · 2017 · 10.1038/ncomms13890

  • Machine learning of accurate energy-conserving molecular force fields

    Science Advances · 2017 · 10.1126/sciadv.1603015

  • How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

    Physical Review B · 2014 · 10.1103/physrevb.89.205118

Current projects

    No projects listed.