Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that are pre-trained on diverse materials datasets, providing opportunities for both ready-to-use universal force fields and robust foundations for downstream machine learning refinements. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force under-prediction in a series of atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, phonon vibration modes, ion migration barriers, and general high-energy states. We find that the PES softening behavior originates from a systematic underprediction error of the PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. We demonstrate that the PES softening issue can be effectively rectified by fine-tuning with a single additional data point. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. This result rationalizes the data-efficient fine-tuning performance boost commonly observed with foundational MLIPs. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

This work proposes a time series prediction method based on the kernel view of linear reservoirs. In particular, the time series motifs of the reservoir kernel are used as representational basis on which general readouts are constructed. We provide a geometric interpretation of our approach shedding light on how our approach is related to the core reservoir models and in what way the two approaches differ. Empirical experiments then compare predictive performances of our suggested model with those of recent state-of-art transformer based models, as well as the established recurrent network model - LSTM. The experiments are performed on both univariate and multivariate time series and with a variety of prediction horizons. Rather surprisingly we show that even when linear readout is employed, our method has the capacity to outperform transformer models on univariate time series and attain competitive results on multivariate benchmark datasets. We conclude that simple models with easily controllable capacity but capturing enough memory and subsequence structure can outperform potentially over-complicated deep learning models. This does not mean that reservoir motif based models are preferable to other more complex alternatives - rather, when introducing a new complex time series model one should employ as a sanity check simple, but potentially powerful alternatives/baselines such as reservoir models or the models introduced here.

Several related works have introduced Koopman-based Machine Learning architectures as a surrogate model for dynamical systems. These architectures aim to learn non-linear measurements (also known as observables) of the system's state that evolve by a linear operator and are, therefore, amenable to model-based linear control techniques. So far, mainly simple systems have been targeted, and Koopman architectures as reduced-order models for more complex dynamics have not been fully explored. Hence, we use a Koopman-inspired architecture called the Linear Recurrent Autoencoder Network (LRAN) for learning reduced-order dynamics in convection flows of a Rayleigh B\'enard Convection (RBC) system at different amounts of turbulence. The data is obtained from direct numerical simulations of the RBC system. A traditional fluid dynamics method, the Kernel Dynamic Mode Decomposition (KDMD), is used to compare the LRAN. For both methods, we performed hyperparameter sweeps to identify optimal settings. We used a Normalized Sum of Square Error measure for the quantitative evaluation of the models, and we also studied the model predictions qualitatively. We obtained more accurate predictions with the LRAN than with KDMD in the most turbulent setting. We conjecture that this is due to the LRAN's flexibility in learning complicated observables from data, thereby serving as a viable surrogate model for the main structure of fluid dynamics in turbulent convection settings. In contrast, KDMD was more effective in lower turbulence settings due to the repetitiveness of the convection flow. The feasibility of Koopman-based surrogate models for turbulent fluid flows opens possibilities for efficient model-based control techniques useful in a variety of industrial settings.

This paper presents an approach for energy-neutral Internet of Things (IoT) scenarios where the IoT devices (IoTDs) rely entirely on their energy harvesting capabilities to sustain operation. We use a Markov chain to represent the operation and transmission states of the IoTDs, a modulated Poisson process to model their energy harvesting process, and a discrete-time Markov chain to model their battery state. The aim is to efficiently manage the duty cycling of the IoTDs, so as to prolong their battery life and reduce instances of low-energy availability. We propose a duty-cycling management based on K- nearest neighbors, aiming to strike a trade-off between energy efficiency and detection accuracy. This is done by incorporating spatial and temporal correlations among IoTDs' activity, as well as their energy harvesting capabilities. We also allow the base station to wake up specific IoTDs if more information about an event is needed upon initial detection. Our proposed scheme shows significant improvements in energy savings and performance, with up to 11 times lower misdetection probability and 50\% lower energy consumption for high-density scenarios compared to a random duty cycling benchmark.

In the realm of time series analysis, accurately measuring similarity is crucial for applications such as forecasting, anomaly detection, and clustering. However, existing metrics often fail to capture the complex, multidimensional nature of time series data, limiting their effectiveness and application. This paper introduces the Structured Similarity Index Measure for Time Series (TS3IM), a novel approach inspired by the success of the Structural Similarity Index Measure (SSIM) in image analysis, tailored to address these limitations by assessing structural similarity in time series. TS3IM evaluates multiple dimensions of similarity-trend, variability, and structural integrity-offering a more nuanced and comprehensive measure. This metric represents a significant leap forward, providing a robust tool for analyzing temporal data and offering more accurate and comprehensive sequence analysis and decision support in fields such as monitoring power consumption, analyzing traffic flow, and adversarial recognition. Our extensive experimental results also show that compared with traditional methods that rely heavily on computational correlation, TS3IM is 1.87 times more similar to Dynamic Time Warping (DTW) in evaluation results and improves by more than 50% in adversarial recognition.

Federated Learning faces significant challenges in statistical and system heterogeneity, along with high energy consumption, necessitating efficient client selection strategies. Traditional approaches, including heuristic and learning-based methods, fall short of addressing these complexities holistically. In response, we propose FedGCS, a novel generative client selection framework that innovatively recasts the client selection process as a generative task. Drawing inspiration from the methodologies used in large language models, FedGCS efficiently encodes abundant decision-making knowledge within a continuous representation space, enabling efficient gradient-based optimization to search for optimal client selection that will be finally output via generation. The framework comprises four steps: (1) automatic collection of diverse "selection-score" pair data using classical client selection methods; (2) training an encoder-evaluator-decoder framework on this data to construct a continuous representation space; (3) employing gradient-based optimization in this space for optimal client selection; (4) generating the final optimal client selection via using beam search for the well-trained decoder. FedGCS outperforms traditional methods by being more comprehensive, generalizable, and efficient, simultaneously optimizing for model performance, latency, and energy consumption. The effectiveness of FedGCS is proven through extensive experimental analyses.

Reservoir Computing is an Unconventional Computation model to perform computation on various different substrates, such as RNNs or physical materials. The method takes a "black-box" approach, training only the outputs of the system it is built on. As such, evaluating the computational capacity of these systems can be challenging. We review and critique the evaluation methods used in the field of Reservoir Computing. We introduce a categorisation of benchmark tasks. We review multiple examples of benchmarks from the literature as applied to reservoir computing, and note their strengths and shortcomings. We suggest ways in which benchmarks and their uses may be improved to the benefit of the reservoir computing community

Data drifts pose a critical challenge in the lifecycle of machine learning (ML) models, affecting their performance and reliability. In response to this challenge, we present a microbenchmark study, called D3Bench, which evaluates the efficacy of open-source drift detection tools. D3Bench examines the capabilities of Evidently AI, NannyML, and Alibi-Detect, leveraging real-world data from two smart building use cases.We prioritize assessing the functional suitability of these tools to identify and analyze data drifts. Furthermore, we consider a comprehensive set of non-functional criteria, such as the integrability with ML pipelines, the adaptability to diverse data types, user-friendliness, computational efficiency, and resource demands. Our findings reveal that Evidently AI stands out for its general data drift detection, whereas NannyML excels at pinpointing the precise timing of shifts and evaluating their consequent effects on predictive accuracy.

Transformers are vital assets for the reliable and efficient operation of power and energy systems. They support the integration of renewables to the grid through improved grid stability and operation efficiency. Monitoring the health of transformers is essential to ensure grid reliability and efficiency. Thermal insulation ageing is a key transformer failure mode, which is generally tracked by monitoring the hotspot temperature (HST). However, HST measurement is complex and expensive and often estimated from indirect measurements. Existing computationally-efficient HST models focus on space-agnostic thermal models, providing worst-case HST estimates. This article introduces an efficient spatio-temporal model for transformer winding temperature and ageing estimation, which leverages physics-based partial differential equations (PDEs) with data-driven Neural Networks (NN) in a Physics Informed Neural Networks (PINNs) configuration to improve prediction accuracy and acquire spatio-temporal resolution. The computational efficiency of the PINN model is improved through the implementation of the Residual-Based Attention scheme that accelerates the PINN model convergence. PINN based oil temperature predictions are used to estimate spatio-temporal transformer winding temperature values, which are validated through PDE resolution models and fiber optic sensor measurements, respectively. Furthermore, the spatio-temporal transformer ageing model is inferred, aiding transformer health management decision-making and providing insights into localized thermal ageing phenomena in the transformer insulation. Results are validated with a distribution transformer operated on a floating photovoltaic power plant.

The use of machine learning in fluid dynamics is becoming more common to expedite the computation when solving forward and inverse problems of partial differential equations. Yet, a notable challenge with existing convolutional neural network (CNN)-based methods for data fidelity enhancement is their reliance on specific low-fidelity data patterns and distributions during the training phase. In addition, the CNN-based method essentially treats the flow reconstruction task as a computer vision task that prioritizes the element-wise precision which lacks a physical and mathematical explanation. This dependence can dramatically affect the models' effectiveness in real-world scenarios, especially when the low-fidelity input deviates from the training data or contains noise not accounted for during training. The introduction of diffusion models in this context shows promise for improving performance and generalizability. Unlike direct mapping from a specific low-fidelity to a high-fidelity distribution, diffusion models learn to transition from any low-fidelity distribution towards a high-fidelity one. Our proposed model - Physics-informed Residual Diffusion, demonstrates the capability to elevate the quality of data from both standard low-fidelity inputs, to low-fidelity inputs with injected Gaussian noise, and randomly collected samples. By integrating physics-based insights into the objective function, it further refines the accuracy and the fidelity of the inferred high-quality data. Experimental results have shown that our approach can effectively reconstruct high-quality outcomes for two-dimensional turbulent flows from a range of low-fidelity input conditions without requiring retraining.