Global sensitivity analysis of complex numerical simulators is often limited by the small number of model evaluations that can be afforded. In such settings, surrogate models built from a limited set of simulations can substantially reduce the computational burden, provided that the design of computer experiments is enriched efficiently. In this context, we propose an active learning approach that, for a fixed evaluation budget, targets the most informative regions of the input space to improve sensitivity analysis accuracy. More specifically, our method builds on recent advances in active learning for sensitivity analysis (Sobol' indices and derivative-based global sensitivity measures, DGSM) that exploit derivatives obtained from a Gaussian process (GP) surrogate. By leveraging the joint posterior distribution of the GP gradient, we develop acquisition functions that better account for correlations between partial derivatives and their impact on the response surface, leading to a more comprehensive and robust methodology than existing DGSM-oriented criteria. The proposed approach is first compared to state-of-the-art methods on standard benchmark functions, and is then applied to a real environmental model of pesticide transfers.

Software languages evolve over time for various reasons, such as the addition of new features. When the language's grammar definition evolves, textual instances that originally conformed to the grammar become outdated. For DSLs in a model-driven engineering context, there exists a plethora of techniques to co-evolve models with the evolving metamodel. However, these techniques are not geared to support DSLs with a textual syntax -- applying them to textual language definitions and instances may lead to the loss of information from the original instances, such as comments and layout information, which are valuable for software comprehension and maintenance. This study explores the potential of Large Language Model (LLM)-based solutions in achieving grammar and instance co-evolution, with attention to their ability to preserve auxiliary information when directly processing textual instances. By applying two advanced language models, Claude-3.5 and GPT-4o, and conducting experiments across seven case languages, we evaluated the feasibility and limitations of this approach. Our results indicate a good ability of the considered LLMs for migrating textual instances in small-scale cases with limited instance size, which are representative of a subset of cases encountered in practice. In addition, we observe significant challenges with the scalability of LLM-based solutions to larger instances, leading to insights that are useful for informing future research.

We demonstrate the utility of this resource and accompanying metamodel through application to existing legal frameworks and industry standards, offering insights for comparative framework analysis. Applications include compliance policy enforcement, compliance monitoring, data discovery, and risk assessment.

This paper presents the AR fairness metamodel, aimed at formally representing, analyzing, and comparing fairness scenarios. The metamodel provides an abstract representation of fairness, enabling the formal definition of fairness notions. We instantiate the metamodel through several examples, with a particular focus on comparing the notions of equity and equality. We use the Tiles framework, which offers modular components that can be interconnected to represent various definitions of fairness. Its primary objective is to support the operationalization of AR-based fairness definitions in a range of scenarios, providing a robust method for defining, comparing, and evaluating fairness. Tiles has an open-source implementation for fairness modeling and evaluation.

Neural Information Processing Systems http://nips.cc/

We explore a "best-of-both" approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network (GNN) with general-purpose descriptors and a mixed ensemble of machine learning (ML) models. We introduce a MetaModel framework to aggregate predictions from a diverse set of leading ML models. We present a featurisation scheme for combining task-specific GNN-derived features with conventional molecular descriptors. We demonstrate that our framework outperforms the cutting-edge ChemProp model on all regression datasets tested and 6 of 9 classification datasets. We further show that including the GNN features derived from ChemProp boosts the ensemble model's performance on several datasets where it otherwise would have underperformed. We conclude that to achieve optimal performance across a wide set of problems, it is vital to combine general-purpose descriptors with task-specific learned features and use a diverse set of ML models to make the predictions.

At the core of Deep Research is knowledge mining, the task of extracting structured information from massive unstructured text in response to user instructions. Large language models (LLMs) excel at interpreting such instructions but are prohibitively expensive to deploy at scale, while traditional pipelines of classifiers and extractors remain efficient yet brittle and unable to generalize to new tasks. We introduce Falconer, a collaborative framework that combines the agentic reasoning of LLMs with lightweight proxy models for scalable knowledge mining. In Falconer, LLMs act as planners, decomposing user instructions into executable pipelines, and as annotators, generating supervision to train small proxies. The framework unifies classification and extraction into two atomic operations, get label and get span, enabling a single instruction-following model to replace multiple task-specific components. To evaluate the consistency between proxy models incubated by Falconer and annotations provided by humans and large models, we construct new benchmarks covering both planning and end-to-end execution. Experiments show that Falconer closely matches state-of-the-art LLMs in instruction-following accuracy while reducing inference cost by up to 90% and accelerating large-scale knowledge mining by more than 20x, offering an efficient and scalable foundation for Deep Research.

Neural Information Processing Systems http://nips.cc/

Biopharmaceutical manufacturing is vital to public health but lacks the agility for rapid, on-demand production of biotherapeutics due to the complexity and variability of bioprocesses. T o overcome this, we introduce RApid PosT eriOR GENerator (RAPTOR-GEN), a mechanism-informed Bayesian learning framework designed to accelerate intelligent digital twin development from sparse and heterogeneous experimental data. This framework is built on a multi-scale probabilistic knowledge graph (pKG), formulated as a stochastic differential equation (SDE)-based foundational model that captures the nonlinear dynamics of bioprocesses. RAPTOR-GEN consists of two ingredients: (i) an interpretable metamodel integrating linear noise approximation (LNA) that exploits the structural information of bioprocessing mechanisms and a sequential learning strategy to fuse heterogeneous and sparse data, enabling inference of latent state variables and explicit approximation of the intractable likelihood function; and (ii) an efficient Bayesian posterior sampling method that utilizes Langevin diffusion (LD) to accelerate posterior exploration by exploiting the gradients of the derived likelihood. It generalizes the LNA approach to circumvent the challenge of step size selection, facilitating robust learning of mechanistic parameters with provable finite-sample performance guarantees. We develop a fast and robust RAPTOR-GEN algorithm with controllable error. Numerical experiments demonstrate its effectiveness in uncovering the underlying regulatory mechanisms of biomanufacturing processes. Funding: This research was supported by National Science Foundation Grant CAREER CMMI-2442970 and National Institute of Standards and T echnology Grant 70NANB21H086.

Transfer learning is commonly utilized in various fields such as computer vision, natural language processing, and medical imaging due to its impressive capability to address subtasks and work with different datasets. However, its application in cybersecurity has not been thoroughly explored. In this paper, we present an innovative neurosymbolic AI framework designed for network intrusion detection systems, which play a crucial role in combating malicious activities in cybersecurity. Our framework leverages transfer learning and uncertainty quantification. The findings indicate that transfer learning models, trained on large and well-structured datasets, outperform neural-based models that rely on smaller datasets, paving the way for a new era in cybersecurity solutions.