Artificial Intelligence for Science (AI4S) is an emerging research field that utilizes machine learning advancements to tackle complex scientific computational issues, aiming to enhance computational efficiency and accuracy. However, the data-driven nature of AI4S lacks the correctness or accuracy assurances of conventional scientific computing, posing challenges when deploying AI4S models in real-world applications. To mitigate these, more comprehensive benchmarking procedures are needed to better understand AI4S models. This paper introduces a novel benchmarking approach, known as structural interpretation, which addresses two key requirements: identifying the trusted operating range in the problem space and tracing errors back to their computational components. This method partitions both the problem and metric spaces, facilitating a structural exploration of these spaces. The practical utility and effectiveness of structural interpretation are illustrated through its application to three distinct AI4S workloads: machine-learning force fields (MLFF), jet tagging, and precipitation nowcasting. The benchmarks effectively model the trusted operating range, trace errors, and reveal novel perspectives for refining the model, training process, and data sampling strategy. This work is part of the SAIBench project, an AI4S benchmarking suite.

Online active learning is a paradigm in machine learning that aims to select the most informative data points to label from a data stream. The problem of minimizing the cost associated with collecting labeled observations has gained a lot of attention in recent years, particularly in real-world applications where data is only available in an unlabeled form. Annotating each observation can be time-consuming and costly, making it difficult to obtain large amounts of labeled data. To overcome this issue, many active learning strategies have been proposed in the last decades, aiming to select the most informative observations for labeling in order to improve the performance of machine learning models. These approaches can be broadly divided into two categories: static pool-based and stream-based active learning. Pool-based active learning involves selecting a subset of observations from a closed pool of unlabeled data, and it has been the focus of many surveys and literature reviews. However, the growing availability of data streams has led to an increase in the number of approaches that focus on online active learning, which involves continuously selecting and labeling observations as they arrive in a stream. This work aims to provide an overview of the most recently proposed approaches for selecting the most informative observations from data streams in real time. We review the various techniques that have been proposed and discuss their strengths and limitations, as well as the challenges and opportunities that exist in this area of research.

Transcription factors (TFs) play a vital role in the regulation of gene expression thereby making them critical to many cellular processes. In this study, we used graph machine learning methods to create a compendium of TF cascades using data extracted from the STRING database. A TF cascade is a sequence of TFs that regulate each other, forming a directed path in the TF network. We constructed a knowledge graph of 81,488 unique TF cascades, with the longest cascade consisting of 62 TFs. Our results highlight the complex and intricate nature of TF interactions, where multiple TFs work together to regulate gene expression. We also identified 10 TFs with the highest regulatory influence based on centrality measurements, providing valuable information for researchers interested in studying specific TFs. Furthermore, our pathway enrichment analysis revealed significant enrichment of various pathways and functional categories, including those involved in cancer and other diseases, as well as those involved in development, differentiation, and cell signaling. The enriched pathways identified in this study may have potential as targets for therapeutic intervention in diseases associated with dysregulation of transcription factors. We have released the dataset, knowledge graph, and graphML methods for the TF cascades, and created a website to display the results, which can be accessed by researchers interested in using this dataset. Our study provides a valuable resource for understanding the complex network of interactions between TFs and their regulatory roles in cellular processes.

Federated Learning (FL) has been proposed as a privacy-preserving solution for machine learning. However, recent works have shown that Federated Learning can leak private client data through membership attacks. In this paper, we show that the effectiveness of these attacks on the clients negatively correlates with the size of the client datasets and model complexity. Based on this finding, we propose model-agnostic Federated Learning as a privacy-enhancing solution because it enables the use of models of varying complexity in the clients. To this end, we present $\texttt{MaPP-FL}$, a novel privacy-aware FL approach that leverages model compression on the clients while keeping a full model on the server. We compare the performance of $\texttt{MaPP-FL}$ against state-of-the-art model-agnostic FL methods on the CIFAR-10, CIFAR-100, and FEMNIST vision datasets. Our experiments show the effectiveness of $\texttt{MaPP-FL}$ in preserving the clients' and the server's privacy while achieving competitive classification accuracies.

Abstract: The Horse Herd Optimization Algorithm (HOA) is a new meta-heuristic algorithm based on the behaviors of horses at different ages. The HOA was introduced recently to solve complex and high-dimensional problems. This paper proposes a binary version of the Horse Herd Optimization Algorithm (BHOA) in order to solve discrete problems and select prominent feature subsets. Moreover, this study provides a novel hybrid feature selection framework based on the BHOA and a minimum Redundancy Maximum Relevance (MRMR) filter method. This hybrid feature selection, which is more computationally efficient, produces a beneficial subset of relevant and informative features. Since feature selection is a binary problem, we have applied a new Transfer Function (TF), called X-shape TF, which transforms continuous problems into binary search spaces. Furthermore, the Support Vector Machine (SVM) is utilized to examine the efficiency of the proposed method on ten microarray datasets, namely Lymphoma, Prostate, Brain-1, DLBCL, SRBCT, Leukemia, Ovarian, Colon, Lung, and MLL. In comparison to other state-of-the-art, such as the Gray Wolf (GW), Particle Swarm Optimization (PSO), and Genetic Algorithm (GA), the proposed hybrid method (MRMR-BHOA) demonstrates superior performance in terms of accuracy and minimum selected features. Also, experimental results prove that the X-Shaped BHOA approach outperforms others methods. Introduction In recent years, many researchers have used DNA microarray datasets to analyze thousands of genes simultaneously and correlate their expression with clinical phenotypes in cancer research [1, 2]. Since the microarray dataset contains numerous redundant genes and a limited number of instances, the feature selection technique could be crucial for choosing informative genes [3]. Feature Selection (FS) should be applied in machine learning as a pre-processing phase in order to get optimal output with short training times and low memory consumption [4]. FS plays a significant role in data mining [5] to solve various problems such as data classification[6], data clustering [7], image processing [8], text clustering [9], disaster management [10], and disease forecasting [11]. FS is generally classified into three major groups based on a variety of evaluation criteria, i.e., filter method [12], wrapper model [13], and embedded technique [14]. Also, this technique uses statistical methods for the evaluation of a subset of features [15].

Camera-based activity monitoring systems are becoming an attractive solution for smart building applications with the advances in computer vision and edge computing technologies. In this paper, we present a feasibility study and systematic analysis of a camera-based indoor localization and multi-person tracking system implemented on edge computing devices within a large indoor space. To this end, we deployed an end-to-end edge computing pipeline that utilizes multiple cameras to achieve localization, body orientation estimation and tracking of multiple individuals within a large therapeutic space spanning $1700m^2$, all while maintaining a strong focus on preserving privacy. Our pipeline consists of 39 edge computing camera systems equipped with Tensor Processing Units (TPUs) placed in the indoor space's ceiling. To ensure the privacy of individuals, a real-time multi-person pose estimation algorithm runs on the TPU of the computing camera system. This algorithm extracts poses and bounding boxes, which are utilized for indoor localization, body orientation estimation, and multi-person tracking. Our pipeline demonstrated an average localization error of 1.41 meters, a multiple-object tracking accuracy score of 88.6\%, and a mean absolute body orientation error of 29\degree. These results shows that localization and tracking of individuals in a large indoor space is feasible even with the privacy constrains.

With the rise of AI-enabled Real-Time Deepfakes (RTDFs), the integrity of online video interactions has become a growing concern. RTDFs have now made it feasible to replace an imposter's face with their victim in live video interactions. Such advancement in deepfakes also coaxes detection to rise to the same standard. However, existing deepfake detection techniques are asynchronous and hence ill-suited for RTDFs. To bridge this gap, we propose a challenge-response approach that establishes authenticity in live settings. We focus on talking-head style video interaction and present a taxonomy of challenges that specifically target inherent limitations of RTDF generation pipelines. We evaluate representative examples from the taxonomy by collecting a unique dataset comprising eight challenges, which consistently and visibly degrades the quality of state-of-the-art deepfake generators. These results are corroborated both by humans and a new automated scoring function, leading to 88.6\% and 73.2% AUC, respectively. The findings underscore the promising potential of challenge-response systems for explainable and scalable real-time deepfake detection in practical scenarios.

High-dimensional imbalanced data poses a machine learning challenge. In the absence of sufficient or high-quality labels, unsupervised feature selection methods are crucial for the success of subsequent algorithms. Therefore, there is a growing need for unsupervised feature selection algorithms focused on imbalanced data. Thus, we propose a Marginal Laplacian Score (MLS) a modification of the well-known Laplacian Score (LS) to be better suited for imbalance data. We introduce an assumption that the minority class or anomalous appear more frequently in the margin of the features. Consequently, MLS aims to preserve the local structure of the data set's margin. As MLS is better suited for handling imbalanced data, we propose its integration into modern feature selection methods that utilize the Laplacian score. We integrate the MLS algorithm into the Differentiable Unsupervised Feature Selection (DUFS), resulting in DUFS-MLS. The proposed methods demonstrate robust and improved performance on synthetic and public data sets.

Although robust statistical estimators are less affected by outlying observations, their computation is usually more challenging. This is particularly the case in high-dimensional sparse settings. The availability of new optimization procedures, mainly developed in the computer science domain, offers new possibilities for the field of robust statistics. This paper investigates how such procedures can be used for robust sparse association estimators. The problem can be split into a robust estimation step followed by an optimization for the remaining decoupled, (bi-)convex problem. A combination of the augmented Lagrangian algorithm and adaptive gradient descent is implemented to also include suitable constraints for inducing sparsity. We provide results concerning the precision of the algorithm and show the advantages over existing algorithms in this context. High-dimensional empirical examples underline the usefulness of this procedure. Extensions to other robust sparse estimators are possible.

The Hamiltonian of an isolated quantum mechanical system determines its dynamics and physical behaviour. This study investigates the possibility of learning and utilising a system's Hamiltonian and its variational thermal state estimation for data analysis techniques. For this purpose, we employ the method of Quantum Hamiltonian-based models for the generative modelling of simulated Large Hadron Collider data and demonstrate the representability of such data as a mixed state. In a further step, we use the learned Hamiltonian for anomaly detection, showing that different sample types can form distinct dynamical behaviours once treated as a quantum many-body system. We exploit these characteristics to quantify the difference between sample types. Our findings show that the methodologies designed for field theory computations can be utilised in machine learning applications to employ theoretical approaches in data analysis techniques.