In the era of data-centric AI, the ability to curate high-quality training data is as crucial as model design. Coresets offer a principled approach to data reduction, enabling efficient learning on large datasets through importance sampling. However, conventional sensitivity-based coreset construction often falls short in optimizing for classification performance metrics, e.g., $F1$ score, focusing instead on loss approximation. In this work, we present a systematic framework for tuning the coreset generation process to enhance downstream classification quality. Our method introduces new tunable parameters--including deterministic sampling, class-wise allocation, and refinement via active sampling, beyond traditional sensitivity scores. Through extensive experiments on diverse datasets and classifiers, we demonstrate that tuned coresets can significantly outperform both vanilla coresets and full dataset training on key classification metrics, offering an effective path towards better and more efficient model training.

The DEDICOM algorithm provides a uniquely interpretable matrix factorization method for symmetric and asymmetric square matrices. We employ a new row-stochastic variation of DEDICOM on the pointwise mutual information matrices of text corpora to identify latent topic clusters within the vocabulary and simultaneously learn interpretable word embeddings. We introduce a method to efficiently train a constrained DEDICOM algorithm and a qualitative evaluation of its topic modeling and word embedding performance.

In the era of big data applications, Federated Graph Learning (FGL) has emerged as a prominent solution that reconcile the tradeoff between optimizing the collective intelligence between decentralized datasets holders and preserving sensitive information to maximum. Existing FGL surveys have contributed meaningfully but largely focus on integrating Federated Learning (FL) and Graph Machine Learning (GML), resulting in early stage taxonomies that emphasis on methodology and simulated scenarios. Notably, a data centric perspective, which systematically examines FGL methods through the lens of data properties and usage, remains unadapted to reorganize FGL research, yet it is critical to assess how FGL studies manage to tackle data centric constraints to enhance model performances. This survey propose a two-level data centric taxonomy: Data Characteristics, which categorizes studies based on the structural and distributional properties of datasets used in FGL, and Data Utilization, which analyzes the training procedures and techniques employed to overcome key data centric challenges. Each taxonomy level is defined by three orthogonal criteria, each representing a distinct data centric configuration. Beyond taxonomy, this survey examines FGL integration with Pretrained Large Models, showcases realistic applications, and highlights future direction aligned with emerging trends in GML.

In this article, we utilize the concept of average controllability in graphs, along with a novel rank encoding method, to enhance the performance of Graph Neural Networks (GNNs) in social network classification tasks. GNNs have proven highly effective in various network-based learning applications and require some form of node features to function. However, their performance is heavily influenced by the expressiveness of these features. In social networks, node features are often unavailable due to privacy constraints or the absence of inherent attributes, making it challenging for GNNs to achieve optimal performance. To address this limitation, we propose two strategies for constructing expressive node features. First, we introduce average controllability along with other centrality metrics (denoted as NCT-EFA) as node-level metrics that capture critical aspects of network topology. Building on this, we develop a rank encoding method that transforms average controllability or any other graph-theoretic metric into a fixed-dimensional feature space, thereby improving feature representation. We conduct extensive numerical evaluations using six benchmark GNN models across four social network datasets to compare different node feature construction methods. Our results demonstrate that incorporating average controllability into the feature space significantly improves GNN performance. Moreover, the proposed rank encoding method outperforms traditional one-hot degree encoding, improving the ROC AUC from 68.7% to 73.9% using GraphSAGE on the GitHub Stargazers dataset, underscoring its effectiveness in generating expressive and efficient node representations.

Graph classification aims to categorize graphs based on their structural and attribute features, with applications in diverse fields such as social network analysis and bioinformatics. Among the methods proposed to solve this task, those relying on patterns (i.e. subgraphs) provide good explainability, as the patterns used for classification can be directly interpreted. To identify meaningful patterns, a standard approach is to use a quality measure, i.e. a function that evaluates the discriminative power of each pattern. However, the literature provides tens of such measures, making it difficult to select the most appropriate for a given application. Only a handful of surveys try to provide some insight by comparing these measures, and none of them specifically focuses on graphs. This typically results in the systematic use of the most widespread measures, without thorough evaluation. To address this issue, we present a comparative analysis of 38 quality measures from the literature. We characterize them theoretically, based on four mathematical properties. We leverage publicly available datasets to constitute a benchmark, and propose a method to elaborate a gold standard ranking of the patterns. We exploit these resources to perform an empirical comparison of the measures, both in terms of pattern ranking and classification performance. Moreover, we propose a clustering-based preprocessing step, which groups patterns appearing in the same graphs to enhance classification performance. Our experimental results demonstrate the effectiveness of this step, reducing the number of patterns to be processed while achieving comparable performance. Additionally, we show that some popular measures widely used in the literature are not associated with the best results.

Digital twins are models of real-world systems that can simulate their dynamics in response to potential actions. In complex settings, the state and action variables, and available data and knowledge relevant to a system can constantly change, requiring digital twins to continuously update with these changes to remain relevant. Current approaches struggle in this regard, as they require fixed, well-defined modelling environments, and they cannot adapt to novel variables without re-designs, or incorporate new information without re-training. To address this, we frame digital twinning as an in-context learning problem using large language models, enabling seamless updates to the twin at inference time. We develop CALM-DT, a Context-Adaptive Language Model-based Digital Twin that can accurately simulate across diverse state-action spaces using in-context learning alone by utilising fine-tuned encoders for sample retrieval. We empirically demonstrate CALM-DT's competitive performance with existing digital twin approaches, and its unique ability to adapt to changes in its modelling environment without parameter updates.

Semi-supervised domain adaptation (SSDA) aims to achieve high predictive performance in the target domain with limited labeled target data by exploiting abundant source and unlabeled target data. Despite its significance in numerous applications, theory on the effectiveness of SSDA remains largely unexplored, particularly in scenarios involving various types of source-target distributional shifts. In this work, we develop a theoretical framework based on structural causal models (SCMs) which allows us to analyze and quantify the performance of SSDA methods when labeled target data is limited. Within this framework, we introduce three SSDA methods, each having a fine-tuning strategy tailored to a distinct assumption about the source and target relationship. Under each assumption, we demonstrate how extending an unsupervised domain adaptation (UDA) method to SSDA can achieve minimax-optimal target performance with limited target labels. When the relationship between source and target data is only vaguely known -- a common practical concern -- we propose the Multi Adaptive-Start Fine-Tuning (MASFT) algorithm, which fine-tunes UDA models from multiple starting points and selects the best-performing one based on a small hold-out target validation dataset. Combined with model selection guarantees, MASFT achieves near-optimal target predictive performance across a broad range of types of distributional shifts while significantly reducing the need for labeled target data. We empirically validate the effectiveness of our proposed methods through simulations.

Machine learning (ML) surrogate models are increasingly used in engineering analysis and design to replace computationally expensive simulation models, significantly reducing computational cost and accelerating decision-making processes. However, ML predictions contain inherent errors, often estimated as model uncertainty, which is coupled with variability in model inputs. Accurately quantifying and propagating these combined uncertainties is essential for generating reliable engineering predictions. This paper presents a robust framework based on Polynomial Chaos Expansion (PCE) to handle joint input and model uncertainty propagation. While the approach applies broadly to general ML surrogates, we focus on Gaussian Process regression models, which provide explicit predictive distributions for model uncertainty. By transforming all random inputs into a unified standard space, a PCE surrogate model is constructed, allowing efficient and accurate calculation of the mean and standard deviation of the output. The proposed methodology also offers a mechanism for global sensitivity analysis, enabling the accurate quantification of the individual contributions of input variables and ML model uncertainty to the overall output variability. This approach provides a computationally efficient and interpretable framework for comprehensive uncertainty quantification, supporting trustworthy ML predictions in downstream engineering applications.

High-fidelity simulations and physical experiments are essential for engineering analysis and design. However, their high cost often limits their applications in two critical tasks: global sensitivity analysis (GSA) and optimization. This limitation motivates the common use of Gaussian processes (GPs) as proxy regression models to provide uncertainty-aware predictions based on a limited number of high-quality observations. GPs naturally enable efficient sampling strategies that support informed decision-making under uncertainty by extracting information from a subset of possible functions for the model of interest. Despite their popularity in machine learning and statistics communities, sampling from GPs has received little attention in the community of engineering optimization. In this paper, we present the formulation and detailed implementation of two notable sampling methods -- random Fourier features and pathwise conditioning -- for generating posterior samples from GPs. Alternative approaches are briefly described. Importantly, we detail how the generated samples can be applied in GSA, single-objective optimization, and multi-objective optimization. We show successful applications of these sampling methods through a series of numerical examples.

Denoiser models have become powerful tools for inverse problems, enabling the use of pretrained networks to approximate the score of a smoothed prior distribution. These models are often used in heuristic iterative schemes aimed at solving Maximum a Posteriori (MAP) optimisation problems, where the proximal operator of the negative log-prior plays a central role. In practice, this operator is intractable, and practitioners plug in a pretrained denoiser as a surrogate-despite the lack of general theoretical justification for this substitution. In this work, we show that a simple algorithm, closely related to several used in practice, provably converges to the proximal operator under a log-concavity assumption on the prior $p$. We show that this algorithm can be interpreted as a gradient descent on smoothed proximal objectives. Our analysis thus provides a theoretical foundation for a class of empirically successful but previously heuristic methods.