Kristof T. Schütt

22 papers A* 1Journal 17Unranked 2

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning. J. Cheminformatics Tuan Le, Julian Cremer, Djork-Arné Clevert, Kristof T. Schütt
2024	—	`conf`	Latent-Conditioned Equivariant Diffusion for Structure-Based De Novo Ligand Generation. AIDD@ICANN Julian Cremer, Tuan Le, Djork-Arné Clevert, Kristof T. Schütt
2024	A*	`conf`	Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation. ICLR Tuan Le, Julian Cremer, Frank Noé, Djork-Arné Clevert, Kristof T. Schütt
2024	J	`jnl`	PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling. CoRR Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert, Kristof T. Schütt
2022	J	`jnl`	Automatic Identification of Chemical Moieties. CoRR Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke
2022	J	`jnl`	Higher-Order Explanations of Graph Neural Networks via Relevant Walks. IEEE Trans. Pattern Anal. Mach. Intell. Thomas Schnake, Oliver Eberle, Jonas Lederer, Shinichi Nakajima, Kristof T. Schütt, Klaus-Robert Müller, Grégoire Montavon
2021	J	`jnl`	Equivariant message passing for the prediction of tensorial properties and molecular spectra. CoRR Kristof T. Schütt, Oliver T. Unke, Michael Gastegger
2021	J	`jnl`	Inverse design of 3d molecular structures with conditional generative neural networks. CoRR Niklas W. A. Gebauer, Michael Gastegger, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Kristof T. Schütt
2021	J	`jnl`	SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects. CoRR Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller
2020	J	`jnl`	Autonomous robotic nanofabrication with reinforcement learning. CoRR Philipp Leinen, Malte Esders, Kristof T. Schütt, Christian Wagner, Klaus-Robert Müller, F. Stefan Tautz
2020	J	`jnl`	XAI for Graphs: Explaining Graph Neural Network Predictions by Identifying Relevant Walks. CoRR Thomas Schnake, Oliver Eberle, Jonas Lederer, Shinichi Nakajima, Kristof T. Schütt, Klaus-Robert Müller, Grégoire Montavon
2019	—	`ch.`	Quantum-Chemical Insights from Interpretable Atomistic Neural Networks. Explainable AI Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
2019	J	`jnl`	Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. CoRR Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt
2019	—	`ch.`	The (Un)reliability of Saliency Methods. Explainable AI Pieter-Jan Kindermans, Sara Hooker, Julius Adebayo, Maximilian Alber, Kristof T. Schütt, Sven Dähne, Dumitru Erhan, Been Kim
2019	J	`jnl`	iNNvestigate Neural Networks! J. Mach. Learn. Res. Maximilian Alber, Sebastian Lapuschkin, Philipp Seegerer, Miriam Hägele, Kristof T. Schütt, Grégoire Montavon, Wojciech Samek, Klaus-Robert Müller, Sven Dähne, Pieter-Jan Kindermans
2018	J	`jnl`	Generating equilibrium molecules with deep neural networks. CoRR Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt
2018	—	`conf`	Learning how to explain neural networks: PatternNet and PatternAttribution. ICLR (Poster) Pieter-Jan Kindermans, Kristof T. Schütt, Maximilian Alber, Klaus-Robert Müller, Dumitru Erhan, Been Kim, Sven Dähne
2018	J	`jnl`	Learning representations of molecules and materials with atomistic neural networks. CoRR Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
2018	J	`jnl`	Quantum-chemical insights from interpretable atomistic neural networks. CoRR Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
2018	J	`jnl`	iNNvestigate neural networks! CoRR Maximilian Alber, Sebastian Lapuschkin, Philipp Seegerer, Miriam Hägele, Kristof T. Schütt, Grégoire Montavon, Wojciech Samek, Klaus-Robert Müller, Sven Dähne, Pieter-Jan Kindermans
2017	J	`jnl`	PatternNet and PatternLRP - Improving the interpretability of neural networks. CoRR Pieter-Jan Kindermans, Kristof T. Schütt, Maximilian Alber, Klaus-Robert Müller, Sven Dähne
2017	J	`jnl`	The (Un)reliability of saliency methods. CoRR Pieter-Jan Kindermans, Sara Hooker, Julius Adebayo, Maximilian Alber, Kristof T. Schütt, Sven Dähne, Dumitru Erhan, Been Kim