Gasteiger, Johannes

1. Directional Message Passing for Molecular Graphs
   2020/03/06 by Johannes Gasteiger, Gasteiger, Johannes, Janek Groß +3 · 50 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #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 Bioinformatics #Machine Learning in Materials Science
2. GemNet: Universal Directional Graph Neural Networks for Molecules
   2021/06/02 by Johannes Gasteiger, Florian Becker, Gasteiger, Johannes +3 · 41 citations
   Chemistry · 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 #Molecular spectroscopy and chirality
3. Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
   2020/11/28 by Johannes Gasteiger, Gasteiger, Johannes, Shankari Giri +5 · 21 citations
   Chemistry · 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 in Materials Science #Mass Spectrometry Techniques and Applications
4. Attacking Large Language Models with Projected Gradient Descent
   2024/02/14 by Simon Geisler, Tom Wollschläger, Geisler, Simon +7 · 17 citations
   Computer Science · #Adversarial Robustness in Machine Learning #FOS: Computer and information sciences #Machine Learning (cs.LG) #Topic Modeling
5. Ewald-based Long-Range Message Passing for Molecular Graphs
   2023/03/08 by Arthur Kosmala, Johannes Gasteiger, Kosmala, Arthur +5 · 10 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Advanced Electron Microscopy Techniques and Applications #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
6. GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
   2022/04/06 by Gasteiger, Johannes, Shuaibi, Muhammed, Sriram, Anuroop +4 · 8 citations
   #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
7. Efficient Robustness Certificates for Discrete Data: Sparsity-Aware\n Randomized Smoothing for Graphs, Images and More
   2020/08/29 by Aleksandar Bojchevski, Bojchevski, Aleksandar, Stephan Günnemann +2 · 5 citations
   Computer Science · #Advanced Graph Neural Networks #Adversarial Robustness in Machine Learning #Bayesian Modeling and Causal Inference #Cryptography and Security (cs.CR) #Domain Adaptation and Few-Shot Learning #Explainable Artificial Intelligence (XAI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Social and Information Networks (cs.SI)
8. The Geometry of Refusal in Large Language Models: Concept Cones and Representational Independence
   2025/02/24 by Tom Wollschläger, Wollschläger, Tom, Jannes Elstner +9 · 13 citations
   Computer Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Natural Language Processing Techniques #Topic Modeling
9. Challenges with unsupervised LLM knowledge discovery
   2023/12/15 by Sebastian Farquhar, Farquhar, Sebastian, Vikrant Varma +9 · 6 citations
   Computer Science · Materials Science · #Topic Modeling #Natural Language Processing Techniques #Machine Learning in Materials Science
10. Accelerating Molecular Graph Neural Networks via Knowledge Distillation
    2023/06/26 by Kelvinius, Filip Ekström, Georgiev, Dimitar, Toshev, Artur Petrov +1 · 3 citations
    #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
11. Natural Emergent Misalignment from Reward Hacking in Production RL
    2025/11/23 by MacDiarmid, Monte, Wright, Benjamin, Uesato, Jonathan +19 · 8 citations
    Computer Science · #Topic Modeling #Adversarial Robustness in Machine Learning #Software Engineering Research
12. REINFORCE Adversarial Attacks on Large Language Models: An Adaptive, Distributional, and Semantic Objective
    2025/02/24 by Simon Geisler, Tom Wollschläger, Geisler, Simon +9 · 1 voice · 3 citations
    Computer Science · #FOS: Computer and information sciences #Machine Learning (cs.LG) #cs.LG
13. Collective Robustness Certificates: Exploiting Interdependence in Graph Neural Networks
    2023/02/06 by Schuchardt, Jan, Bojchevski, Aleksandar, Gasteiger, Johannes +1 · 1 citation
    #Cryptography and Security (cs.CR) #FOS: Computer and information sciences #Machine Learning (cs.LG)