Task-Awareness Improves LLM Generations and Uncertainty

In many applications of LLMs, natural language responses often have an underlying structure such as representing discrete labels, numerical values, or graphs. Yet, existing decoding and uncertainty estimation methods operate only in language space and largely disregard structural information. We address this by modeling LLM outputs directly in a task-dependent latent structure. By equipping this structure with a dissimilarity measure, we can compute Bayes-optimal responses. These are not selected from sampled generations but are newly synthesized by combining individual responses in the latent space. Across different tasks, Bayes-optimal responses consistently outperform standard decoding methods like beam search. Moreover, quantifying uncertainty via the induced Bayesian risk captures variations in terms of the latent structure and improves alignment with output quality and correctness. Our decision-theoretic framework is applicable to any problem that admits a latent response structure and enables reliable task-aware LLM predictions.

A Foundation Model for Virtual Sensors

Virtual sensors use machine learning to predict target signals from available measurements, replacing expensive physical sensors in critical applications. Existing virtual sensor approaches require application-specific models with hand-selected inputs for each sensor, cannot leverage task synergies, and lack consistent benchmarks. At the same time, emerging time series foundation models are computationally expensive and limited to predicting their input signals, making them incompatible with virtual sensors. We introduce the first foundation model for virtual sensors addressing both limitations. Our unified model can simultaneously predict diverse virtual sensors exploiting synergies while maintaining computational efficiency. It learns relevant input signals for each virtual sensor, eliminating expert knowledge requirements while adding explainability. In our large-scale evaluation on a standard benchmark and an application-specific dataset with over 18 billion samples, our architecture achieves 415x reduction in computation time and 951x reduction in memory requirements, while maintaining or even improving predictive quality compared to baselines. Our model scales gracefully to hundreds of virtual sensors with nearly constant parameter count, enabling practical deployment in large-scale sensor networks.

3D Molecule Generation from Rigid Motifs via SE(3) Flows

Three-dimensional molecular structure generation is typically performed at the level of individual atoms, yet molecular graph generation techniques often consider fragments as their structural units. Building on the advances in frame-based protein structure generation, we extend these fragmentation ideas to 3D, treating general molecules as sets of rigid-body motifs. Utilising this representation, we employ SE(3)-equivariant generative modelling for de novo 3D molecule generation from rigid motifs. In our evaluations, we observe comparable or superior results to state-of-the-art across benchmarks, surpassing it in atom stability on GEOM-Drugs, while yielding a 2x to 10x reduction in generation steps and offering 3.5x compression in molecular representations compared to the standard atom-based methods.

AdversariaLLM: A Unified and Modular Toolbox for LLM Robustness Research

The rapid expansion of research on Large Language Model (LLM) safety and robustness has produced a fragmented and oftentimes buggy ecosystem of implementations, datasets, and evaluation methods. This fragmentation makes reproducibility and comparability across studies challenging, hindering meaningful progress. To address these issues, we introduce AdversariaLLM, a toolbox for conducting LLM jailbreak robustness research. Its design centers on reproducibility, correctness, and extensibility. The framework implements twelve adversarial attack algorithms, integrates seven benchmark datasets spanning harmfulness, over-refusal, and utility evaluation, and provides access to a wide range of open-weight LLMs via Hugging Face. The implementation includes advanced features for comparability and reproducibility such as compute-resource tracking, deterministic results, and distributional evaluation techniques. \name also integrates judging through the companion package JudgeZoo, which can also be used independently. Together, these components aim to establish a robust foundation for transparent, comparable, and reproducible research in LLM safety.

The Illusion of Certainty: Uncertainty quantification for LLMs fails under ambiguity

Accurate uncertainty quantification (UQ) in Large Language Models (LLMs) is critical for trustworthy deployment. While real-world language is inherently ambiguous, reflecting aleatoric uncertainty, existing UQ methods are typically benchmarked against tasks with no ambiguity. In this work, we demonstrate that while current uncertainty estimators perform well under the restrictive assumption of no ambiguity, they degrade to close-to-random performance on ambiguous data. To this end, we introduce MAQA* and AmbigQA*, the first ambiguous question-answering (QA) datasets equipped with ground-truth answer distributions estimated from factual co-occurrence. We find this performance deterioration to be consistent across different estimation paradigms: using the predictive distribution itself, internal representations throughout the model, and an ensemble of models. We show that this phenomenon can be theoretically explained, revealing that predictive-distribution and ensemble-based estimators are fundamentally limited under ambiguity. Overall, our study reveals a key shortcoming of current UQ methods for LLMs and motivates a rethinking of current modeling paradigms.

Predictive Feature Caching for Training-free Acceleration of Molecular Geometry Generation

Flow matching models generate high-fidelity molecular geometries but incur significant computational costs during inference, requiring hundreds of network evaluations. This inference overhead becomes the primary bottleneck when such models are employed in practice to sample large numbers of molecular candidates. This work discusses a training-free caching strategy that accelerates molecular geometry generation by predicting intermediate hidden states across solver steps. The proposed method operates directly on the SE(3)-equivariant backbone, is compatible with pretrained models, and is orthogonal to existing training-based accelerations and system-level optimizations. Experiments on the GEOM-Drugs dataset demonstrate that caching achieves a twofold reduction in wall-clock inference time at matched sample quality and a speedup of up to 3x compared to the base model with minimal sample quality degradation. Because these gains compound with other optimizations, applying caching alongside other general, lossless optimizations yield as much as a 7x speedup.

Energy-Weighted Flow Matching: Unlocking Continuous Normalizing Flows for Efficient and Scalable Boltzmann Sampling

Sampling from unnormalized target distributions, e.g. Boltzmann distributions $\mu_{\text{target}}(x) \propto \exp(-E(x)/T)$, is fundamental to many scientific applications yet computationally challenging due to complex, high-dimensional energy landscapes. Existing approaches applying modern generative models to Boltzmann distributions either require large datasets of samples drawn from the target distribution or, when using only energy evaluations for training, cannot efficiently leverage the expressivity of advanced architectures like continuous normalizing flows that have shown promise for molecular sampling. To address these shortcomings, we introduce Energy-Weighted Flow Matching (EWFM), a novel training objective enabling continuous normalizing flows to model Boltzmann distributions using only energy function evaluations. Our objective reformulates conditional flow matching via importance sampling, allowing training with samples from arbitrary proposal distributions. Based on this objective, we develop two algorithms: iterative EWFM (iEWFM), which progressively refines proposals through iterative training, and annealed EWFM (aEWFM), which additionally incorporates temperature annealing for challenging energy landscapes. On benchmark systems, including challenging 55-particle Lennard-Jones clusters, our algorithms demonstrate sample quality competitive with state-of-the-art energy-only methods while requiring up to three orders of magnitude fewer energy evaluations.

Scalable Object Detection in the Car Interior With Vision Foundation Models

AI tasks in the car interior like identifying and localizing externally introduced objects is crucial for response quality of personal assistants. However, computational resources of on-board systems remain highly constrained, restricting the deployment of such solutions directly within the vehicle. To address this limitation, we propose the novel Object Detection and Localization (ODAL) framework for interior scene understanding. Our approach leverages vision foundation models through a distributed architecture, splitting computational tasks between on-board and cloud. This design overcomes the resource constraints of running foundation models directly in the car. To benchmark model performance, we introduce ODALbench, a new metric for comprehensive assessment of detection and localization.Our analysis demonstrates the framework's potential to establish new standards in this domain. We compare the state-of-the-art GPT-4o vision foundation model with the lightweight LLaVA 1.5 7B model and explore how fine-tuning enhances the lightweight models performance. Remarkably, our fine-tuned ODAL-LLaVA model achieves an ODAL$_{score}$ of 89%, representing a 71% improvement over its baseline performance and outperforming GPT-4o by nearly 20%. Furthermore, the fine-tuned model maintains high detection accuracy while significantly reducing hallucinations, achieving an ODAL$_{SNR}$ three times higher than GPT-4o.

Enforcing Latent Euclidean Geometry in Single-Cell VAEs for Manifold Interpolation

Latent space interpolations are a powerful tool for navigating deep generative models in applied settings. An example is single-cell RNA sequencing, where existing methods model cellular state transitions as latent space interpolations with variational autoencoders, often assuming linear shifts and Euclidean geometry. However, unless explicitly enforced, linear interpolations in the latent space may not correspond to geodesic paths on the data manifold, limiting methods that assume Euclidean geometry in the data representations. We introduce FlatVI, a novel training framework that regularises the latent manifold of discrete-likelihood variational autoencoders towards Euclidean geometry, specifically tailored for modelling single-cell count data. By encouraging straight lines in the latent space to approximate geodesic interpolations on the decoded single-cell manifold, FlatVI enhances compatibility with downstream approaches that assume Euclidean latent geometry. Experiments on synthetic data support the theoretical soundness of our approach, while applications to time-resolved single-cell RNA sequencing data demonstrate improved trajectory reconstruction and manifold interpolation.

Effective Data Pruning through Score Extrapolation

Training advanced machine learning models demands massive datasets, resulting in prohibitive computational costs. To address this challenge, data pruning techniques identify and remove redundant training samples while preserving model performance. Yet, existing pruning techniques predominantly require a full initial training pass to identify removable samples, negating any efficiency benefits for single training runs. To overcome this limitation, we introduce a novel importance score extrapolation framework that requires training on only a small subset of data. We present two initial approaches in this framework - k-nearest neighbors and graph neural networks - to accurately predict sample importance for the entire dataset using patterns learned from this minimal subset. We demonstrate the effectiveness of our approach for 2 state-of-the-art pruning methods (Dynamic Uncertainty and TDDS), 4 different datasets (CIFAR-10, CIFAR-100, Places-365, and ImageNet), and 3 training paradigms (supervised, unsupervised, and adversarial). Our results indicate that score extrapolation is a promising direction to scale expensive score calculation methods, such as pruning, data attribution, or other tasks.