Transformers generate valid and diverse chemical structures, but little is known about the mechanisms that enable these models to capture the rules of molecular representation. We present a mechanistic analysis of autoregressive transformers trained on drug-like small molecules to reveal the computational structure underlying their capabilities across multiple levels of abstraction. We identify computational patterns consistent with low-level syntactic parsing and more abstract chemical validity constraints. Using sparse autoencoders (SAEs), we extract feature dictionaries associated with chemically relevant activation patterns. We validate our findings on downstream tasks and find that mechanistic insights can translate to predictive performance in various practical settings.

Interpreto is a Python library for post-hoc explainability of text HuggingFace models, from early BERT variants to LLMs. It provides two complementary families of methods: attributions and concept-based explanations. The library connects recent research to practical tooling for data scientists, aiming to make explanations accessible to end users. It includes documentation, examples, and tutorials. Interpreto supports both classification and generation models through a unified API. A key differentiator is its concept-based functionality, which goes beyond feature-level attributions and is uncommon in existing libraries. The library is open source; install via pip install interpreto. Code and documentation are available at https://github.com/FOR-sight-ai/interpreto.

In the governance of emerging technologies, ethical guidance has often relied on so-called soft law instruments--codes of conduct, guidelines, or frameworks--designed to promote responsible behavior without imposing binding legal constraints. This is partly due to the difficulty of imposing harmonized regulations across the EU, especially in a global context characterized by strong reservations expressed by other international actors, e.g. the United States of America, with regard to the regulation of artificial intelligence (AI) that "unduly burdens AI innovation" (Kratsios, Sacks, and Rubio 2025) . Another reason is related to the principle, upheld in several member states such as Germany, that protects scientific freedom by constitutional law. Nevertheless, the recent trajectory of technological regulation in the European Union shows that soft law can evolve into hard law: this has been the case, notably, with the adoption of the AI Act (European Commission 2022; Terpan 2015) .

The growing adoption of Industrial Internet of Things (IIoT) technologies enables automated, real-time collection of manufacturing process data, unlocking new opportunities for data-driven product development. Current data-driven methods are generally applied within specific domains, such as design or manufacturing, with limited exploration of integrating design features and manufacturing process data. Since design decisions significantly affect manufacturing outcomes, such as error rates, energy consumption, and processing times, the lack of such integration restricts the potential for data-driven product design improvements. This paper presents a data-driven approach to mapping and analyzing the relationship between design features and manufacturing process data. A comprehensive system architecture is developed to ensure continuous data collection and integration. The linkage between design features and manufacturing process data serves as the basis for developing a machine learning model that enables automated design improvement suggestions. By integrating manufacturing process data with sustainability metrics, this approach opens new possibilities for sustainable product development.

This work presents a conceptual study on the application of Multi-Agent Reinforcement Learning (MARL) for decentralized control of unmanned aerial vehicles to relay a critical data package to a known position. For this purpose, a family of deterministic games is introduced, designed for scaling studies for MARL. A robust baseline policy is proposed, which is based on restricting agent motion envelopes and applying Dijkstra's algorithm. Experimental results show that two off-the-shelf MARL algorithms perform competitively with the baseline for a small number of agents, but scalability issues arise as the number of agents increase.

In this article, we explore the use of various matrix norms for optimizing functions of weight matrices, a crucial problem in training large language models. Moving beyond the spectral norm underlying the Muon update, we leverage duals of the Ky Fan $k$-norms to introduce a family of Muon-like algorithms we name Fanions, which are closely related to Dion. By working with duals of convex combinations of the Ky Fan $k$-norms with either the Frobenius norm or the $l_\infty$ norm, we construct the families of F-Fanions and S-Fanions, respectively. Their most prominent members are F-Muon and S-Muon. We complement our theoretical analysis with an extensive empirical study of these algorithms across a wide range of tasks and settings, demonstrating that F-Muon and S-Muon consistently match Muon's performance, while outperforming vanilla Muon on a synthetic linear least squares problem.

This paper presents a neurosymbolic framework for information extraction from documents, evaluated on transactional documents. We introduce a schema-based approach that integrates symbolic validation methods to enable more effective zero-shot output and knowledge distillation. The methodology uses language models to generate candidate extractions, which are then filtered through syntactic-, task-, and domain-level validation to ensure adherence to domain-specific arithmetic constraints. Our contributions include a comprehensive schema for transactional documents, relabeled datasets, and an approach for generating high-quality labels for knowledge distillation. Experimental results demonstrate significant improvements in $F_1$-scores and accuracy, highlighting the effectiveness of neurosymbolic validation in transactional document processing.

We address the problem of fair classification in settings where data is scarce and unbalanced across demographic groups. Such low-data regimes are common in domains like medical imaging, where false negatives can have fatal consequences. We propose a novel approach \emph{OxEnsemble} for efficiently training ensembles and enforcing fairness in these low-data regimes. Unlike other approaches, we aggregate predictions across ensemble members, each trained to satisfy fairness constraints. By construction, \emph{OxEnsemble} is both data-efficient, carefully reusing held-out data to enforce fairness reliably, and compute-efficient, requiring little more compute than used to fine-tune or evaluate an existing model. We validate this approach with new theoretical guarantees. Experimentally, our approach yields more consistent outcomes and stronger fairness-accuracy trade-offs than existing methods across multiple challenging medical imaging classification datasets.

We describe SynthPix, a synthetic image generator for Particle Image Velocimetry (PIV) with a focus on performance and parallelism on accelerators, implemented in JAX. SynthPix supports the same configuration parameters as existing tools but achieves a throughput several orders of magnitude higher in image-pair generation per second. SynthPix was developed to enable the training of data-hungry reinforcement learning methods for flow estimation and for reducing the iteration times during the development of fast flow estimation methods used in recent active fluids control studies with real-time PIV feedback. We believe SynthPix to be useful for the fluid dynamics community, and in this paper we describe the main ideas behind this software package.

Hate speech spreads widely online, harming individuals and communities, making automatic detection essential for large-scale moderation, yet detecting it remains difficult. Part of the challenge lies in subjectivity: what one person flags as hate speech, another may see as benign. Traditional annotation agreement metrics, such as Cohen's $κ$, oversimplify this disagreement, treating it as an error rather than meaningful diversity. Meanwhile, Large Language Models (LLMs) promise scalable annotation, but prior studies demonstrate that they cannot fully replace human judgement, especially in subjective tasks. In this work, we reexamine LLM reliability using a subjectivity-aware framework, cross-Rater Reliability (xRR), revealing that even under fairer lens, LLMs still diverge from humans. Yet this limitation opens an opportunity: we find that LLM-generated annotations can reliably reflect performance trends across classification models, correlating with human evaluations. We test this by examining whether LLM-generated annotations preserve the relative ordering of model performance derived from human evaluation (i.e. whether models ranked as more reliable by human annotators preserve the same order when evaluated with LLM-generated labels). Our results show that, although LLMs differ from humans at the instance level, they reproduce similar ranking and classification patterns, suggesting their potential as proxy evaluators. While not a substitute for human annotators, they might serve as a scalable proxy for evaluation in subjective NLP tasks.