MeV ultrafast electron diffraction (MUED) is a pump-probe characterization technique for studying ultrafast processes in materials. The use of relativistic beams leads to decreased space-charge effects compared to typical ul-trafast electron diffraction experiments employing energies in the keV range [1, 2]. Compared to other ultrafast probes such as X-ray free electron lasers, MUED has a higher scattering cross section with material samples and allows access to higher order reflections in the diffraction patterns due to the short electron wavelengths. However, this is a relatively young technology and several factors contribute to making it challenging to utilize, such as beam instabilities which can lower the effective spatial and temporal resolution. In the past years, machine learning (ML) approaches to materials and characterization techniques have provided a new path towards unlocking new physics by improving existing probes and increasing the user's ability to interpret data.

Machine Learning Enabled Systems (MLS) are becoming integral to real-world applications, but ensuring their sustainable performance over time remains a significant challenge. These systems operate in dynamic environments and face runtime uncertainties like data drift and model degradation, which affect the sustainability of MLS across multiple dimensions: technical, economical, environmental, and social. While Machine Learning Operations (MLOps) addresses the technical dimension by streamlining the ML model lifecycle, it overlooks other dimensions. Furthermore, some traditional practices, such as frequent retraining, incur substantial energy and computational overhead, thus amplifying sustainability concerns. To address them, we introduce HarmonE, an architectural approach that enables self-adaptive capabilities in MLOps pipelines using the MAPE-K loop. HarmonE allows system architects to define explicit sustainability goals and adaptation thresholds at design time, and performs runtime monitoring of key metrics, such as prediction accuracy, energy consumption, and data distribution shifts, to trigger appropriate adaptation strategies. We validate our approach using a Digital Twin (DT) of an Intelligent Transportation System (ITS), focusing on traffic flow prediction as our primary use case. The DT employs time series ML models to simulate real-time traffic and assess various flow scenarios. Our results show that HarmonE adapts effectively to evolving conditions while maintaining accuracy and meeting sustainability goals.

--Graphs serve as versatile data structures in numerous real-world domains--including social networks, molecular biology, and knowledge graphs--by capturing intricate relational information among entities. Among graph-based learning techniques, Graph Contrastive Learning (GCL) has gained significant attention for its ability to derive robust, self-supervised graph representations through the contrasting of positive and negative sample pairs. However, a critical challenge lies in ensuring high-quality positive pairs so that the intrinsic semantic and structural properties of the original graph are preserved rather than distorted. T o address this issue, we propose SRGCL (Self-Reinforced Graph Contrastive Learning), a novel framework that leverages the model's own encoder to dynamically evaluate and select high-quality positive pairs. We designed an unified positive pair generator employing multiple augmentation strategies, and a selector guided by the manifold hypothesis to maintain the underlying geometry of the latent space. By adopting a probabilistic mechanism for selecting positive pairs, SRGCL iteratively refines its assessment of pair quality as the encoder's representational power improves. Extensive experiments on diverse graph-level classification tasks demonstrate that SRGCL, as a plug-in module, consistently outperforms state-of-the-art GCL methods, underscoring its adaptability and efficacy across various domains. Graphs, as powerful and flexible data structures, have become a cornerstone in numerous real-world applications, ranging from social networks [1] and biochemical molecule modeling [2] to knowledge graphs [3] and recommendation systems [4].

Accurately predicting customers' purchase intentions is critical to the success of a business strategy. Current researches mainly focus on analyzing the specific types of products that customers are likely to purchase in the future, little attention has been paid to the critical factor of whether customers will engage in repurchase behavior. Predicting whether a customer will make the next purchase is a classic time series forecasting task. However, in real-world purchasing behavior, customer groups typically exhibit imbalance - i.e., there are a large number of occasional buyers and a small number of loyal customers. This head-to-tail distribution makes traditional time series forecasting methods face certain limitations when dealing with such problems. To address the above challenges, this paper proposes a unified Clustering and Attention mechanism GRU model (CAGRU) that leverages multi-modal data for customer purchase intention prediction. The framework first performs customer profiling with respect to the customer characteristics and clusters the customers to delineate the different customer clusters that contain similar features. Then, the time series features of different customer clusters are extracted by GRU neural network and an attention mechanism is introduced to capture the significance of sequence locations. Furthermore, to mitigate the head-to-tail distribution of customer segments, we train the model separately for each customer segment, to adapt and capture more accurately the differences in behavioral characteristics between different customer segments, as well as the similar characteristics of the customers within the same customer segment. We constructed four datasets and conducted extensive experiments to demonstrate the superiority of the proposed CAGRU approach.

Time-resolved single-cell omics data offers high-throughput, genome-wide measurements of cellular states, which are instrumental to reverse-engineer the processes underpinning cell fate. Such technologies are inherently destructive, allowing only cross-sectional measurements of the underlying stochastic dynamical system. Furthermore, cells may divide or die in addition to changing their molecular state. Collectively these present a major challenge to inferring realistic biophysical models. We present a novel approach, \emph{unbalanced} probability flow inference, that addresses this challenge for biological processes modelled as stochastic dynamics with growth. By leveraging a Lagrangian formulation of the Fokker-Planck equation, our method accurately disentangles drift from intrinsic noise and growth. We showcase the applicability of our approach through evaluation on a range of simulated and real single-cell RNA-seq datasets. Comparing to several existing methods, we find our method achieves higher accuracy while enjoying a simple two-step training scheme.

In this paper we propose for the first time the hyperparameter optimization (HPO) algorithm POCAII. POCAII differs from the Hyperband and Successive Halving literature by explicitly separating the search and evaluation phases and utilizing principled approaches to exploration and exploitation principles during both phases. Such distinction results in a highly flexible scheme for managing a hyperparameter optimization budget by focusing on search (i.e., generating competing configurations) towards the start of the HPO process while increasing the evaluation effort as the HPO comes to an end. POCAII was compared to state of the art approaches SMAC, BOHB and DEHB. Our algorithm shows superior performance in low-budget hyperparameter optimization regimes. Since many practitioners do not have exhaustive resources to assign to HPO, it has wide applications to real-world problems. Moreover, the empirical evidence showed how POCAII demonstrates higher robustness and lower variance in the results. This is again very important when considering realistic scenarios with extremely expensive models to train.

Modeling nonstationarity that often prevails in extremal dependence of spatial data can be challenging, and typically requires bespoke or complex spatial models that are difficult to estimate. Inference for stationary and isotropic models is considerably easier, but the assumptions that underpin these models are rarely met by data observed over large or topographically complex domains. A possible approach for accommodating nonstationarity in a spatial model is to warp the spatial domain to a latent space where stationarity and isotropy can be reasonably assumed. Although this approach is very flexible, estimating the warping function can be computationally expensive, and the transformation is not always guaranteed to be bijective, which may lead to physically unrealistic transformations when the domain folds onto itself. We overcome these challenges by developing deep compositional spatial models to capture nonstationarity in extremal dependence. Specifically, we focus on modeling high threshold exceedances of process functionals by leveraging efficient inference methods for limiting $r$-Pareto processes. A detailed high-dimensional simulation study demonstrates the superior performance of our model in estimating the warped space. We illustrate our method by modeling UK precipitation extremes and show that we can efficiently estimate the extremal dependence structure of data observed at thousands of locations.

Clustering is a widely used and powerful machine learning technique, but its effectiveness is often limited by the need to specify the number of clusters, k, or by relying on thresholds that implicitly determine k. We introduce k*-means, a novel clustering algorithm that eliminates the need to set k or any other parameters. Instead, it uses the minimum description length principle to automatically determine the optimal number of clusters, k*, by splitting and merging clusters while also optimising the standard k-means objective. We prove that k*-means is guaranteed to converge and demonstrate experimentally that it significantly outperforms existing methods in scenarios where k is unknown. We also show that it is accurate in estimating k, and that empirically its runtime is competitive with existing methods, and scales well with dataset size.

Connected and Autonomous Vehicles (CAVs) enhance mobility but face cybersecurity threats, particularly through the insecure Controller Area Network (CAN) bus. Cyberattacks can have devastating consequences in connected vehicles, including the loss of control over critical systems, necessitating robust security solutions. In-vehicle Intrusion Detection Systems (IDSs) offer a promising approach by detecting malicious activities in real time. This survey provides a comprehensive review of state-of-the-art research on learning-based in-vehicle IDSs, focusing on Machine Learning (ML), Deep Learning (DL), and Federated Learning (FL) approaches. Based on the reviewed studies, we critically examine existing IDS approaches, categorising them by the types of attacks they detect - known, unknown, and combined known-unknown attacks - while identifying their limitations. We also review the evaluation metrics used in research, emphasising the need to consider multiple criteria to meet the requirements of safety-critical systems. Additionally, we analyse FL-based IDSs and highlight their limitations. By doing so, this survey helps identify effective security measures, address existing limitations, and guide future research toward more resilient and adaptive protection mechanisms, ensuring the safety and reliability of CAVs.

We introduce a framework for robust uncertainty quantification in situations where labeled training data are corrupted, through noisy or missing labels. We build on conformal prediction, a statistical tool for generating prediction sets that cover the test label with a pre-specified probability. The validity of conformal prediction, however, holds under the i.i.d assumption, which does not hold in our setting due to the corruptions in the data. To account for this distribution shift, the privileged conformal prediction (PCP) method proposed leveraging privileged information (PI) -- additional features available only during training -- to re-weight the data distribution, yielding valid prediction sets under the assumption that the weights are accurate. In this work, we analyze the robustness of PCP to inaccuracies in the weights. Our analysis indicates that PCP can still yield valid uncertainty estimates even when the weights are poorly estimated. Furthermore, we introduce uncertain imputation (UI), a new conformal method that does not rely on weight estimation. Instead, we impute corrupted labels in a way that preserves their uncertainty. Our approach is supported by theoretical guarantees and validated empirically on both synthetic and real benchmarks. Finally, we show that these techniques can be integrated into a triply robust framework, ensuring statistically valid predictions as long as at least one underlying method is valid.