Designing protein-binding proteins with high affinity is critical in biomedical research and biotechnology. Despite recent advancements targeting specific proteins, the ability to create high-affinity binders for arbitrary protein targets on demand, without extensive rounds of wet-lab testing, remains a significant challenge. Here, we introduce PPDiff, a diffusion model to jointly design the sequence and structure of binders for arbitrary protein targets in a non-autoregressive manner. PPDiffbuilds upon our developed Sequence Structure Interleaving Network with Causal attention layers (SSINC), which integrates interleaved self-attention layers to capture global amino acid correlations, k-nearest neighbor (kNN) equivariant graph layers to model local interactions in three-dimensional (3D) space, and causal attention layers to simplify the intricate interdependencies within the protein sequence. To assess PPDiff, we curate PPBench, a general protein-protein complex dataset comprising 706,360 complexes from the Protein Data Bank (PDB). The model is pretrained on PPBenchand finetuned on two real-world applications: target-protein mini-binder complex design and antigen-antibody complex design. PPDiffconsistently surpasses baseline methods, achieving success rates of 50.00%, 23.16%, and 16.89% for the pretraining task and the two downstream applications, respectively. The code, data and models are available at https://github.com/JocelynSong/PPDiff.

Machine learning (ML) algorithms are heavily based on the availability of training data, which, depending on the domain, often includes sensitive information about data providers. This raises critical privacy concerns. Anonymization techniques have emerged as a practical solution to address these issues by generalizing features or suppressing data to make it more difficult to accurately identify individuals. Although recent studies have shown that privacy-enhancing technologies can influence ML predictions across different subgroups, thus affecting fair decision-making, the specific effects of anonymization techniques, such as $k$-anonymity, $\ell$-diversity, and $t$-closeness, on ML fairness remain largely unexplored. In this work, we systematically audit the impact of anonymization techniques on ML fairness, evaluating both individual and group fairness. Our quantitative study reveals that anonymization can degrade group fairness metrics by up to fourfold. Conversely, similarity-based individual fairness metrics tend to improve under stronger anonymization, largely as a result of increased input homogeneity. By analyzing varying levels of anonymization across diverse privacy settings and data distributions, this study provides critical insights into the trade-offs between privacy, fairness, and utility, offering actionable guidelines for responsible AI development. Our code is publicly available at: https://github.com/hharcolezi/anonymity-impact-fairness.

Recent advances in IoT and biometric sensing technologies have led to the generation of massive and high-dimensional tensor data, yet achieving accurate and efficient low-rank approximation remains a major challenge. Most existing tensor decomposition methods require predefined ranks and iterative optimization, resulting in high computational costs and dependence on analyst expertise. This study proposes a novel tensor low-rank approximation method that eliminates both prior rank specification and iterative optimization. The method applies statistical singular value hard thresholding to each mode-wise unfolded matrix to automatically extract statistically significant components, effectively reducing noise while preserving the intrinsic structure. Theoretically, the optimal thresholds for each mode are derived from the asymptotic properties of the Marcenko-Pastur distribution. Simulation experiments demonstrate that the proposed method outperforms conventional approaches (HOSVD, HOOI, and Tucker-L2E) in both estimation accuracy and computational efficiency. These results indicate that the proposed approach provides a theoretically grounded, fully automatic, and non-iterative framework for tensor decomposition.

In this paper, we propose BR-MTRL, a Byzantine-resilient multi-task representation learning framework that handles faulty or malicious agents. Our approach leverages representation learning through a shared neural network model, where all clients share fixed layers, except for a client-specific final layer. This structure captures shared features among clients while enabling individual adaptation, making it a promising approach for leveraging client data and computational power in heterogeneous federated settings to learn personalized models. To learn the model, we employ an alternating gradient descent strategy: each client optimizes its local model, updates its final layer, and sends estimates of the shared representation to a central server for aggregation. To defend against Byzantine agents, we employ two robust aggregation methods for client-server communication, Geometric Median and Krum. Our method enables personalized learning while maintaining resilience in distributed settings. We implemented the proposed algorithm in a federated testbed built using Amazon Web Services (AWS) platform and compared its performance with various benchmark algorithms and their variations. Through experiments using real-world datasets, including CIFAR-10 and FEMNIST, we demonstrated the effectiveness and robustness of our approach and its transferability to new unseen clients with limited data, even in the presence of Byzantine adversaries.

Intelligent Transportation Systems (ITS) underpin the concept of Mobility as a Service (MaaS), which requires universal and seamless users' access across multiple public and private transportation systems while allowing operators' proportional revenue sharing. Current user sensing technologies such as Walk-in/Walk-out (WIWO) and Check-in/Check-out (CICO) have limited scalability for large-scale deployments. These limitations prevent ITS from supporting analysis, optimization, calculation of revenue sharing, and control of MaaS comfort, safety, and efficiency. We focus on the concept of implicit Be-in/Be-out (BIBO) smartphone-sensing and classification. To close the gap and enhance smartphones towards MaaS, we developed a proprietary smartphone-sensing platform collecting contemporary Bluetooth Low Energy (BLE) signals from BLE devices installed on buses and Global Positioning System (GPS) locations of both buses and smartphones. To enable the training of a model based on GPS features against the BLE pseudo-label, we propose the Cause-Effect Multitask Wasserstein Autoencoder (CEMWA). CEMWA combines and extends several frameworks around Wasserstein autoencoders and neural networks. As a dimensionality reduction tool, CEMWA obtains an auto-validated representation of a latent space describing users' smartphones within the transport system. This representation allows BIBO clustering via DBSCAN. We perform an ablation study of CEMWA's alternative architectures and benchmark against the best available supervised methods. We analyze performance's sensitivity to label quality. Under the naïve assumption of accurate ground truth, XGBoost outperforms CEMWA. Although XGBoost and Random Forest prove to be tolerant to label noise, CEMWA is agnostic to label noise by design and provides the best performance with an 88\% F1 score.

Feature-attribution methods (e.g., SHAP, LIME) explain individual predictions but often miss higher-order structure: sets of features that act in concert. We propose Modules of Influence (MoI), a framework that (i) constructs a model explanation graph from per-instance attributions, (ii) applies community detection to find feature modules that jointly affect predictions, and (iii) quantifies how these modules relate to bias, redundancy, and causality patterns. Across synthetic and real datasets, MoI uncovers correlated feature groups, improves model debugging via module-level ablations, and localizes bias exposure to specific modules. We release stability and synergy metrics, a reference implementation, and evaluation protocols to benchmark module discovery in XAI.

Implicit policies parameterized by generative models, such as Diffusion Policy, have become the standard for policy learning and Vision-Language-Action (VLA) models in robotics. However, these approaches often suffer from high computational cost, exposure bias, and unstable inference dynamics, which lead to divergence under distribution shifts. Energy-Based Models (EBMs) address these issues by learning energy landscapes end-to-end and modeling equilibrium dynamics, offering improved robustness and reduced exposure bias. Yet, policies parameterized by EBMs have historically struggled to scale effectively. Recent work on Energy-Based Transformers (EBTs) demonstrates the scalability of EBMs to high-dimensional spaces, but their potential for solving core challenges in physically embodied models remains underexplored. We introduce a new energy-based architecture, EBT-Policy, that solves core issues in robotic and real-world settings. Across simulated and real-world tasks, EBT-Policy consistently outperforms diffusion-based policies, while requiring less training and inference computation. Remarkably, on some tasks it converges within just two inference steps, a 50x reduction compared to Diffusion Policy's 100. Moreover, EBT-Policy exhibits emergent capabilities not seen in prior models, such as zero-shot recovery from failed action sequences using only behavior cloning and without explicit retry training. By leveraging its scalar energy for uncertainty-aware inference and dynamic compute allocation, EBT-Policy offers a promising path toward robust, generalizable robot behavior under distribution shifts.

We introduce SQLSpace, a human-interpretable, generalizable, compact representation for text-to-SQL examples derived with minimal human intervention. We demonstrate the utility of these representations in evaluation with three use cases: (i) closely comparing and contrasting the composition of popular text-to-SQL benchmarks to identify unique dimensions of examples they evaluate, (ii) understanding model performance at a granular level beyond overall accuracy scores, and (iii) improving model performance through targeted query rewriting based on learned correctness estimation. We show that SQLSpace enables analysis that would be difficult with raw examples alone: it reveals compositional differences between benchmarks, exposes performance patterns obscured by accuracy alone, and supports modeling of query success.

Understanding the structural and cognitive underpinnings of musical compositions remains a key challenge in music theory and computational musicology. While traditional methods focus on harmony and rhythm, cognitive models such as the Implication-Realization (I-R) model and Temporal Gestalt theory offer insight into how listeners perceive and anticipate musical structure. This study presents a graph-based computational approach that operationalizes these models by segmenting melodies into perceptual units and annotating them with I-R patterns. These segments are compared using Dynamic Time Warping and organized into k-nearest neighbors graphs to model intra- and inter-segment relationships. Each segment is represented as a node in the graph, and nodes are further labeled with melodic expectancy values derived from Schellenberg's two-factor I-R model-quantifying pitch proximity and pitch reversal at the segment level. This labeling enables the graphs to encode both structural and cognitive information, reflecting how listeners experience musical tension and resolution. To evaluate the expressiveness of these graphs, we apply the Weisfeiler-Lehman graph kernel to measure similarity between and within compositions. Results reveal statistically significant distinctions between intra- and inter-graph structures. Segment-level analysis via multidimensional scaling confirms that structural similarity at the graph level reflects perceptual similarity at the segment level. Graph2vec embeddings and clustering demonstrate that these representations capture stylistic and structural features that extend beyond composer identity. These findings highlight the potential of graph-based methods as a structured, cognitively informed framework for computational music analysis, enabling a more nuanced understanding of musical structure and style through the lens of listener perception.

Data for training structural health monitoring (SHM) systems are often expensive and/or impractical to obtain, particularly for labelled data. Population-based SHM (PBSHM) aims to address this limitation by leveraging data from multiple structures. However, data from different structures will follow distinct distributions, potentially leading to large generalisation errors for models learnt via conventional machine learning methods. To address this issue, transfer learning -- in the form of domain adaptation (DA) -- can be used to align the data distributions. Most previous approaches have only considered \emph{unsupervised} DA, where no labelled target data are available; they do not consider how to incorporate these technologies in an online framework -- updating as labels are obtained throughout the monitoring campaign. This paper proposes a Bayesian framework for DA in PBSHM, that can improve unsupervised DA mappings using a limited quantity of labelled target data. In addition, this model is integrated into an active sampling strategy to guide inspections to select the most informative observations to label -- leading to further reductions in the required labelled data to learn a target classifier. The effectiveness of this methodology is evaluated on a population of experimental bridges. Specifically, this population includes data corresponding to several damage states, as well as, a comprehensive set of environmental conditions. It is found that combining transfer learning and active learning can improve data efficiency when learning classification models in label-scarce scenarios. This result has implications for data-informed operation and maintenance of structures, suggesting a reduction in inspections over the operational lifetime of a structure -- and therefore a reduction in operational costs -- can be achieved.