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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 2026Show all

11 papers · 1 filter

cs.CL2026

What Is a Clarification? Estimating Model-Dependent Input Ambiguity

Jingqin Tang, Tim Tomov, Sebastian Schmidt +2

Ambiguous inputs can admit multiple interpretations, each potentially yielding a different answer. Existing work largely treats this ambiguity as a property of the input, yet for a…

cs.LG2026

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…

cs.LG2026

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…

cs.LG2026

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…

cs.LG2026

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…

cs.LG2026

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…

cs.LG2026

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…

cs.CV2026

EgoDyn-Bench: Evaluating Ego-Motion Understanding in Vision-Centric Foundation Models for Autonomous Driving

Finn Rasmus Schäfer, Yuan Gao, Dingrui Wang +5

While Vision-Language Models (VLMs) have advanced high-level reasoning in autonomous driving, their ability to ground this reasoning in the underlying physics of ego-motion remains…

cs.CL2026

A Coin Flip for Safety: LLM Judges Fail to Reliably Measure Adversarial Robustness

Leo Schwinn, Moritz Ladenburger, Tim Beyer +3

Automated \enquote{LLM-as-a-Judge} frameworks have become the de facto standard for scalable evaluation across natural language processing. For instance, in safety evaluation, thes…

cs.LG2026

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…

cs.LG2026

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…