167 citations · 643 across the 64 of their papers we have counts for
54 papers · 1 filter
Physics-Aligned Electronic Ground-State Learning Improves Generalization
Eike S. Eberhard, Xaver Kainz, Viktor Kotsev +2
Machine-learned interatomic potentials (MLIPs) excel at in-distribution tasks, accelerating drug and material development, yet they struggle to generalize out-of-distribution. We p…
Activation Denoising: A Robustness View on Parallel vs Sequential LLM Quantization
Yan Scholten, Rachel Lawrence, James Hensman +3
Post-training quantization is a powerful tool for compressing large language models. The most scalable methods quantize every layer in parallel, but quantization errors then compou…
CDMD: A Cross-Dataset Mixed-Type Diffusion Model for Tabular Data
Mohamed Amine Ketata, Maximilian Schambach, Stephan Günnemann
Generative models for tabular data are typically trained separately for each dataset, limiting knowledge transfer and requiring the storage of many specialized models. In this pape…
Derivative Informed Learning of Exchange-Correlation Functionals
Eike S. Eberhard, Luca A. Thiede, Abdul Aldossary +5
Machine-learned (ML) exchange-correlation (XC) functionals aim to replace human-designed density functional approximations by learning directly from reference data, but they still…
Task-Aware Calibration: Provably Optimal Decoding in LLMs
Tim Tomov, Dominik Fuchsgruber, Rajeev Verma +1
LLM decoding often relies on the model's predictive distribution to generate an output. Consequently, misalignment with respect to the true generating distribution leads to subopti…
Transferable SCF-Acceleration through Solver-Aligned Initialization Learning
Eike S. Eberhard, Viktor Kotsev, Timm Güthle +1
The cost of Kohn-Sham density functional theory (KS-DFT) calculations scales with the number of solver iterations, which depends on the quality of the initial guess. Machine learni…
Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State
Nicholas Gao, Till Grutschus, Frank Noé +1
Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient…
A Scalable Multi-Task Model for Virtual Sensors
Leon Götz, Lars Frederik Peiss, Erik Sauer +4
Virtual sensors replace expensive physical sensors in critical applications through machine learning by predicting target signals from available measurements. Existing virtual sens…
The Illusion of Certainty: Uncertainty Quantification for LLMs Fails under Ambiguity
Tim Tomov, Dominik Fuchsgruber, Tom Wollschläger +1
Accurate uncertainty quantification (UQ) in Large Language Models (LLMs) is critical for trustworthy deployment. While real-world language is inherently ambiguous, reflecting aleat…
Diffusion LLMs are Natural Adversaries for any LLM
David Lüdke, Tom Wollschläger, Paul Ungermann +2
We introduce a novel framework that transforms the resource-intensive (adversarial) prompt optimization problem into an \emph{efficient, amortized inference task}. Our core insight…
Long-Range Graph Wavelet Networks
Filippo Guerranti, Fabrizio Forte, Simon Geisler +1
Modeling long-range interactions, the propagation of information across distant parts of a graph, is a central challenge in graph machine learning. Graph wavelets, inspired by mult…
Sampling-aware Adversarial Attacks Against Large Language Models
Tim Beyer, Yan Scholten, Leo Schwinn +1
To guarantee safe and robust deployment of large language models (LLMs) at scale, it is critical to accurately assess their adversarial robustness. Existing adversarial attacks typ…
UnHiPPO: Uncertainty-aware Initialization for State Space Models
Marten Lienen, Abdullah Saydemir, Stephan Günnemann
State space models are emerging as a dominant model class for sequence problems with many relying on the HiPPO framework to initialize their dynamics. However, HiPPO fundamentally…
Uncertainty Estimation for Heterophilic Graphs Through the Lens of Information Theory
Dominik Fuchsgruber, Tom Wollschläger, Johannes Bordne +1
While uncertainty estimation for graphs recently gained traction, most methods rely on homophily and deteriorate in heterophilic settings. We address this by analyzing message pass…
OmegAMP: Targeted AMP Discovery via Biologically Informed Generation
Diogo Soares, Leon Hetzel, Paulina Szymczak +6
Deep learning-based antimicrobial peptide (AMP) discovery faces critical challenges such as limited controllability, lack of representations that efficiently model antimicrobial pr…
REINFORCE Adversarial Attacks on Large Language Models: An Adaptive, Distributional, and Semantic Objective
Simon Geisler, Tom Wollschläger, M. H. I. Abdalla +3
To circumvent the alignment of large language models (LLMs), current optimization-based adversarial attacks usually craft adversarial prompts by maximizing the likelihood of a so-c…
Adversarial Alignment for LLMs Requires Simpler, Reproducible, and More Measurable Objectives
Leo Schwinn, Yan Scholten, Tom Wollschläger +4
Misaligned research objectives have considerably hindered progress in adversarial robustness research over the past decade. For instance, an extensive focus on optimizing target me…
The Geometry of Refusal in Large Language Models: Concept Cones and Representational Independence
Tom Wollschläger, Jannes Elstner, Simon Geisler +3
The safety alignment of large language models (LLMs) can be circumvented through adversarially crafted inputs, yet the mechanisms by which these attacks bypass safety barriers rema…
Rethinking Link Prediction for Directed Graphs
Mingguo He, Yuhe Guo, Yanping Zheng +3
Link prediction for directed graphs is a crucial task with diverse real-world applications. Recent advances in embedding methods and Graph Neural Networks (GNNs) have shown promisi…
Graph Neural Networks for Edge Signals: Orientation Equivariance and Invariance
Dominik Fuchsgruber, Tim Poštuvan, Stephan Günnemann +1
Many applications in traffic, civil engineering, or electrical engineering revolve around edge-level signals. Such signals can be categorized as inherently directed, for example, t…
Learning Equivariant Non-Local Electron Density Functionals
Nicholas Gao, Eike Eberhard, Stephan Günnemann
The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-des…
Adversarial Robustness of Graph Transformers
Philipp Foth, Lukas Gosch, Simon Geisler +2
Existing studies have shown that Message-Passing Graph Neural Networks (MPNNs) are highly susceptible to adversarial attacks. In contrast, despite the increasing importance of Grap…
Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space
Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer +2
We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclid…
Spatio-Spectral Graph Neural Networks
Simon Geisler, Arthur Kosmala, Daniel Herbst +1
Spatial Message Passing Graph Neural Networks (MPGNNs) are widely used for learning on graph-structured data. However, key limitations of l-step MPGNNs are that their "receptive fi…