Schütt, Kristof T.
- Equivariant message passing for the prediction of tensorial properties and molecular spectra
2021/02/05 by Kristof T. Schütt, Oliver T. Unke, Schütt, Kristof T. +3 · 66 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- The (Un)reliability of saliency methods
2017/11/02 by Kindermans, Pieter-Jan, Hooker, Sara, Adebayo, Julius +5 · 25 citations
#FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
- Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
2019/06/02 by Niklas W. A. Gebauer, Gebauer, Niklas W. A., Michael Gastegger +3 · 26 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Learning how to explain neural networks: PatternNet and PatternAttribution
2017/05/16 by Pieter Jan Kindermans, Kristof T. Schütt, Kindermans, Pieter-Jan +11 · 33 citations
Computer Science · #Neural Networks and Applications
- Machine learning of solvent effects on molecular spectra and reactions
2020/10/28 by Gastegger, Michael, Schütt, Kristof T., Müller, Klaus-Robert · 7 citations
#Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (stat.ML)
- iNNvestigate neural networks!
2018/08/13 by Maximilian Alber, Sebastian Lapuschkin, Alber, Maximilian +17 · 6 citations
Computer Science · #Explainable Artificial Intelligence (XAI) #Advanced Neural Network Applications #Adversarial Robustness in Machine Learning
- PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
2024/05/23 by Julian Cremer, Tuan Le, Cremer, Julian +7 · 6 citations
Materials Science · Computer Science · Medicine · #Crystallization and Solubility Studies #Gaussian Processes and Bayesian Inference #Tuberculosis Research and Epidemiology
- Accelerating crystal structure search through active learning with neural networks for rapid relaxations
2024/08/07 by Stefaan S. P. Hessmann, Kristof T. Schütt, Hessmann, Stefaan S. P. +9 · 1 citation
Materials Science · #X-ray Diffraction in Crystallography #Machine Learning in Materials Science #Crystallization and Solubility Studies