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20202026
most citedFast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules

167 citations · 643 across the 64 of their papers we have counts for

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Showing 2025Show all

16 papers · 1 filter

cs.LG2025

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…

cs.LG2025★ 1 cited

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…

cs.LG2025

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…

cs.CV2025

Scalable Object Detection in the Car Interior With Vision Foundation Models

Sebastian Schmidt, Bálint Mészáros, Ahmet Firintepe +1

AI tasks in the car interior like identifying and localizing externally introduced objects is crucial for response quality of personal assistants. However, computational resources…

cs.CL2025

SAFT: Structure-Aware Fine-Tuning of LLMs for AMR-to-Text Generation

Rafiq Kamel, Filippo Guerranti, Simon Geisler +1

Large Language Models (LLMs) are increasingly applied to tasks involving structured inputs such as graphs. Abstract Meaning Representations (AMRs), which encode rich semantics as d…

cs.LG2025

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…

cs.LG2025

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…

cs.LG2025

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…

physics.comp-ph2025

Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems

Michael Scherbela, Nicholas Gao, Philipp Grohs +1

We present finite-range embeddings (FiRE), a novel wave function ansatz for accurate large-scale ab-initio electronic structure calculations. Compared to contemporary neural-networ…

cs.LG2025

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…

cs.CV2025

Prior2Former -- Evidential Modeling of Mask Transformers for Assumption-Free Open-World Panoptic Segmentation

Sebastian Schmidt, Julius Körner, Dominik Fuchsgruber +3

In panoptic segmentation, individual instances must be separated within semantic classes. As state-of-the-art methods rely on a pre-defined set of classes, they struggle with novel…

cs.CR2025

LLM-Safety Evaluations Lack Robustness

Tim Beyer, Sophie Xhonneux, Simon Geisler +3

In this paper, we argue that current safety alignment research efforts for large language models are hindered by many intertwined sources of noise, such as small datasets, methodol…

cs.LG2025

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…

cs.LG2025

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…

cs.LG2025★ 1 cited

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…

cs.LG2025

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…