Principal Component Analysis (PCA) is a widely used technique in machine learning, data analysis and signal processing. With the increase in the size and complexity of datasets, it has become important to develop low-space usage algorithms for PCA. Streaming PCA has gained significant attention in recent years, as it can handle large datasets efficiently. The kernel method, which is commonly used in learning algorithms such as Support Vector Machines (SVMs), has also been applied in PCA algorithms. We propose a streaming algorithm for Kernel PCA problems based on the traditional scheme by Oja. Our algorithm addresses the challenge of reducing the memory usage of PCA while maintaining its accuracy. We analyze the performance of our algorithm by studying the conditions under which it succeeds. Specifically, we show that, when the spectral ratio $R := \lambda_1/\lambda_2$ of the target covariance matrix is lower bounded by $C \cdot \log n\cdot \log d$, the streaming PCA can be solved with $O(d)$ space cost. Our proposed algorithm has several advantages over existing methods. First, it is a streaming algorithm that can handle large datasets efficiently. Second, it employs the kernel method, which allows it to capture complex nonlinear relationships among data points. Third, it has a low-space usage, making it suitable for applications where memory is limited.

Local SGD is a communication-efficient variant of SGD for large-scale training, where multiple GPUs perform SGD independently and average the model parameters periodically. It has been recently observed that Local SGD can not only achieve the design goal of reducing the communication overhead but also lead to higher test accuracy than the corresponding SGD baseline (Lin et al., 2020b), though the training regimes for this to happen are still in debate (Ortiz et al., 2021). This paper aims to understand why (and when) Local SGD generalizes better based on Stochastic Differential Equation (SDE) approximation. The main contributions of this paper include (i) the derivation of an SDE that captures the long-term behavior of Local SGD in the small learning rate regime, showing how noise drives the iterate to drift and diffuse after it has reached close to the manifold of local minima, (ii) a comparison between the SDEs of Local SGD and SGD, showing that Local SGD induces a stronger drift term that can result in a stronger effect of regularization, e.g., a faster reduction of sharpness, and (iii) empirical evidence validating that having a small learning rate and long enough training time enables the generalization improvement over SGD but removing either of the two conditions leads to no improvement.

This paper addresses the problem of set-to-set matching, which involves matching two different sets of items based on some criteria, especially in the case of high-dimensional items like images. Although neural networks have been applied to solve this problem, most machine learning-based approaches assume that the training and test data follow the same distribution, which is not always true in real-world scenarios. To address this limitation, we introduce SHIFT15M, a dataset that can be used to evaluate set-to-set matching models when the distribution of data changes between training and testing. We conduct benchmark experiments that demonstrate the performance drop of naive methods due to distribution shift. Additionally, we provide software to handle the SHIFT15M dataset in a simple manner, with the URL for the software to be made available after publication of this manuscript. We believe proposed SHIFT15M dataset provide a valuable resource for evaluating set-to-set matching models under the distribution shift.

Monitoring the Covid19 pandemic constitutes a critical societal stake that received considerable research efforts. The intensity of the pandemic on a given territory is efficiently measured by the reproduction number, quantifying the rate of growth of daily new infections. Recently, estimates for the time evolution of the reproduction number were produced using an inverse problem formulation with a nonsmooth functional minimization. While it was designed to be robust to the limited quality of the Covid19 data (outliers, missing counts), the procedure lacks the ability to output credibility interval based estimates. This remains a severe limitation for practical use in actual pandemic monitoring by epidemiologists that the present work aims to overcome by use of Monte Carlo sampling. After interpretation of the nonsmooth functional into a Bayesian framework, several sampling schemes are tailored to adjust the nonsmooth nature of the resulting posterior distribution. The originality of the devised algorithms stems from combining a Langevin Monte Carlo sampling scheme with Proximal operators. Performance of the new algorithms in producing relevant credibility intervals for the reproduction number estimates and denoised counts are compared. Assessment is conducted on real daily new infection counts made available by the Johns Hopkins University. The interest of the devised monitoring tools are illustrated on Covid19 data from several different countries.

For a robot to repair its own error, it must first know it has made a mistake. One way that people detect errors is from the implicit reactions from bystanders -- their confusion, smirks, or giggles clue us in that something unexpected occurred. To enable robots to detect and act on bystander responses to task failures, we developed a novel method to elicit bystander responses to human and robot errors. Using 46 different stimulus videos featuring a variety of human and machine task failures, we collected a total of 2452 webcam videos of human reactions from 54 participants. To test the viability of the collected data, we used the bystander reaction dataset as input to a deep-learning model, BADNet, to predict failure occurrence. We tested different data labeling methods and learned how they affect model performance, achieving precisions above 90%. We discuss strategies to model bystander reactions and predict failure and how this approach can be used in real-world robotic deployments to detect errors and improve robot performance. As part of this work, we also contribute with the "Bystander Affect Detection" (BAD) dataset of bystander reactions, supporting the development of better prediction models.

Auditing large language models for unexpected behaviors is critical to preempt catastrophic deployments, yet remains challenging. In this work, we cast auditing as an optimization problem, where we automatically search for input-output pairs that match a desired target behavior. For example, we might aim to find a non-toxic input that starts with "Barack Obama" that a model maps to a toxic output. This optimization problem is difficult to solve as the set of feasible points is sparse, the space is discrete, and the language models we audit are non-linear and high-dimensional. To combat these challenges, we introduce a discrete optimization algorithm, ARCA, that jointly and efficiently optimizes over inputs and outputs. Our approach automatically uncovers derogatory completions about celebrities (e.g. "Barack Obama is a legalized unborn" -> "child murderer"), produces French inputs that complete to English outputs, and finds inputs that generate a specific name. Our work offers a promising new tool to uncover models' failure-modes before deployment.

The Internet of Medical Things (IoMT) has revolutionized the healthcare industry by enabling physiological data collection using sensors, which are transmitted to remote servers for continuous analysis by physicians and healthcare professionals. This technology offers numerous benefits, including early disease detection and automatic medication for patients with chronic illnesses. However, IoMT technology also presents significant security risks, such as violating patient privacy or exposing sensitive data to interception attacks due to wireless communication, which could be fatal for the patient. Additionally, traditional security measures, such as cryptography, are challenging to implement in medical equipment due to the heterogeneous communication and their limited computation, storage, and energy capacity. These protection methods are also ineffective against new and zero-day attacks. It is essential to adopt robust security measures to ensure data integrity, confidentiality, and availability during data collection, transmission, storage, and processing. In this context, using Intrusion Detection Systems (IDS) based on Machine Learning (ML) can bring a complementary security solution adapted to the unique characteristics of IoMT systems. Therefore, this paper investigates how IDS based on ML can address security and privacy issues in IoMT systems. First, the generic three-layer architecture of IoMT is provided, and the security requirements of IoMT systems are outlined. Then, the various threats that can affect IoMT security are identified, and the advantages, disadvantages, methods, and datasets used in each solution based on ML at the three layers that make up IoMT are presented. Finally, the paper discusses the challenges and limitations of applying IDS based on ML at each layer of IoMT, which can serve as a future research direction.

Today we have a good theoretical understanding of the representational power of Graph Neural Networks (GNNs). For example, their limitations have been characterized in relation to a hierarchy of Weisfeiler-Lehman (WL) isomorphism tests. However, we do not know what is encoded in the learned representations. This is our main question. We answer it using a probing framework to quantify the amount of meaningful information captured in graph representations. Our findings on molecular datasets show the potential of probing for understanding the inductive biases of graph-based models. We compare different families of models and show that transformer-based models capture more chemically relevant information compared to models based on message passing. We also study the effect of different design choices such as skip connections and virtual nodes. We advocate for probing as a useful diagnostic tool for evaluating graph-based models.

When training overparameterized deep networks for classification tasks, it has been widely observed that the learned features exhibit a so-called "neural collapse" phenomenon. More specifically, for the output features of the penultimate layer, for each class the within-class features converge to their means, and the means of different classes exhibit a certain tight frame structure, which is also aligned with the last layer's classifier. As feature normalization in the last layer becomes a common practice in modern representation learning, in this work we theoretically justify the neural collapse phenomenon for normalized features. Based on an unconstrained feature model, we simplify the empirical loss function in a multi-class classification task into a nonconvex optimization problem over the Riemannian manifold by constraining all features and classifiers over the sphere. In this context, we analyze the nonconvex landscape of the Riemannian optimization problem over the product of spheres, showing a benign global landscape in the sense that the only global minimizers are the neural collapse solutions while all other critical points are strict saddles with negative curvature. Experimental results on practical deep networks corroborate our theory and demonstrate that better representations can be learned faster via feature normalization.

This report documents the programme and the outcomes of Dagstuhl Seminar 22382 "Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling". Today's scientific challenges are characterised by complexity. Interconnected natural, technological, and human systems are influenced by forces acting across time- and spatial-scales, resulting in complex interactions and emergent behaviours. Understanding these phenomena -- and leveraging scientific advances to deliver innovative solutions to improve society's health, wealth, and well-being -- requires new ways of analysing complex systems. The transformative potential of AI stems from its widespread applicability across disciplines, and will only be achieved through integration across research domains. AI for science is a rendezvous point. It brings together expertise from $\mathrm{AI}$ and application domains; combines modelling knowledge with engineering know-how; and relies on collaboration across disciplines and between humans and machines. Alongside technical advances, the next wave of progress in the field will come from building a community of machine learning researchers, domain experts, citizen scientists, and engineers working together to design and deploy effective AI tools. This report summarises the discussions from the seminar and provides a roadmap to suggest how different communities can collaborate to deliver a new wave of progress in AI and its application for scientific discovery.