Kristof T Schütt

10PUBLICATIONS
31CO-AUTHORS
Biomolecular modelling and designSatisfiability and optimisationFormal methods for softwareTheoretical quantum chemistryComputational chemistry
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Publications (10)

|Aug 30, 2024
PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling.

Julian Cremer, Tuan Le, Frank Noé

|Jul 04, 2024
A data science roadmap for open science organizations engaged in early-stage drug discovery.

Kristina Edfeldt, Aled M Edwards, Ola Engkvist

|Apr 15, 2023
SchNetPack 2.0: A neural network toolbox for atomistic machine learning.

Kristof T Schütt, Stefaan S P Hessmann, Niklas W A Gebauer

|Feb 22, 2022
Inverse design of 3d molecular structures with conditional generative neural networks.

Niklas W A Gebauer, Michael Gastegger, Stefaan S P Hessmann

|Sep 27, 2021
Machine learning of solvent effects on molecular spectra and reactions.

Michael Gastegger, Kristof T Schütt, Klaus-Robert Müller

|Mar 11, 2021
Machine Learning Force Fields.

Oliver T Unke, Stefan Chmiela, Huziel E Sauceda

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Frequent Collaborators

3 joint publications

Alexandre Tkatchenko

3 joint publications

Klaus-Robert Müller

3 joint publications

Michael Gastegger

2 joint publications

Huziel E Sauceda