Anomaly detection in computational workflows is critical for ensuring system reliability and security. However, traditional rule-based methods struggle to detect novel anomalies. This paper leverages large language models (LLMs) for workflow anomaly detection by exploiting their ability to learn complex data patterns. Two approaches are investigated: 1) supervised fine-tuning (SFT), where pre-trained LLMs are fine-tuned on labeled data for sentence classification to identify anomalies, and 2) in-context learning (ICL) where prompts containing task descriptions and examples guide LLMs in few-shot anomaly detection without fine-tuning. The paper evaluates the performance, efficiency, generalization of SFT models, and explores zero-shot and few-shot ICL prompts and interpretability enhancement via chain-of-thought prompting. Experiments across multiple workflow datasets demonstrate the promising potential of LLMs for effective anomaly detection in complex executions.

To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE) based on the composition of liquid electrolytes. There are mainly two representative paradigms in existing methods: machine learning and deep learning. However, the former requires intelligent input feature selection and reliable computational methods, leading to error propagation from feature estimation to model prediction, while the latter (e.g. MultiModal-MoLFormer) faces challenges of poor predictive performance and overfitting due to limited diversity in augmented data. To tackle these issues, we propose a novel method COEFF (COlumbic EFficiency prediction via Fine-tuned models), which consists of two stages: pre-training a chemical general model and fine-tuning on downstream domain data. Firstly, we adopt the publicly available MoLFormer model to obtain feature vectors for each solvent and salt in the electrolyte. Then, we perform a weighted average of embeddings for each token across all molecules, with weights determined by the respective electrolyte component ratios. Finally, we input the obtained electrolyte features into a Multi-layer Perceptron or Kolmogorov-Arnold Network to predict CE. Experimental results on a real-world dataset demonstrate that our method achieves SOTA for predicting CE compared to all baselines. Data and code used in this work will be made publicly available after the paper is published.

We developed an autonomous experimentation platform to accelerate interpretable scientific discovery in ultrafast nanophotonics, targeting a novel method to steer spontaneous emission from reconfigurable semiconductor metasurfaces. Controlling spontaneous emission is crucial for clean-energy solutions in illumination, thermal radiation engineering, and remote sensing. Despite the potential of reconfigurable semiconductor metasurfaces with embedded sources for spatiotemporal control, achieving arbitrary far-field control remains challenging. Here, we present a self-driving lab (SDL) platform that addresses this challenge by discovering the governing equations for predicting the far-field emission profile from light-emitting metasurfaces. We discover that both the spatial gradient (grating-like) and the curvature (lens-like) of the local refractive index are key factors in steering spontaneous emission. The SDL employs a machine-learning framework comprising: (1) a variational autoencoder for generating complex spatial refractive index profiles, (2) an active learning agent for guiding experiments with real-time closed-loop feedback, and (3) a neural network-based equation learner to uncover structure-property relationships. The SDL demonstrated a four-fold enhancement in peak emission directivity (up to 77%) over a 72{\deg} field of view within ~300 experiments. Our findings reveal that combinations of positive gratings and lenses are as effective as negative lenses and gratings for all emission angles, offering a novel strategy for controlling spontaneous emission beyond conventional Fourier optics.

We propose the Artificial Intelligence Velocimetry-Thermometry (AIVT) method to infer hidden temperature fields from experimental turbulent velocity data. This physics-informed machine learning method enables us to infer continuous temperature fields using only sparse velocity data, hence eliminating the need for direct temperature measurements. Specifically, AIVT is based on physics-informed Kolmogorov-Arnold Networks (not neural networks) and is trained by optimizing a combined loss function that minimizes the residuals of the velocity data, boundary conditions, and the governing equations. We apply AIVT to a unique set of experimental volumetric and simultaneous temperature and velocity data of Rayleigh-B\'enard convection (RBC) that we acquired by combining Particle Image Thermometry and Lagrangian Particle Tracking. This allows us to compare AIVT predictions and measurements directly. We demonstrate that we can reconstruct and infer continuous and instantaneous velocity and temperature fields from sparse experimental data at a fidelity comparable to direct numerical simulations (DNS) of turbulence. This, in turn, enables us to compute important quantities for quantifying turbulence, such as fluctuations, viscous and thermal dissipation, and QR distribution. This paradigm shift in processing experimental data using AIVT to infer turbulent fields at DNS-level fidelity is a promising avenue in breaking the current deadlock of quantitative understanding of turbulence at high Reynolds numbers, where DNS is computationally infeasible.

Reliable gas price forecasts are an essential information for gas and energy traders, for risk managers and also economists. However, ahead of the war in Ukraine Europe began to suffer from substantially increased and volatile gas prices which culminated in the aftermath of the North Stream 1 explosion. This shock changed both trend and volatility structure of the prices and has considerable effects on forecasting models. In this study we investigate whether modern machine learning methods such as neural networks are more resilient against such changes than statistical models such as autoregressive moving average (ARMA) models with conditional heteroskedasticity, or copula-based time series models. Thereby the focus lies on interval forecasting and applying respective evaluation measures. As data, the Front Month prices from the Dutch Title Transfer Facility, currently the predominant European exchange, are used. We see that, during the shock period, most models underestimate the variance while overestimating the variance in the after-shock period. Furthermore, we recognize that, during the shock, the simpler models, i.e. an ARMA model with conditional heteroskedasticity and the multilayer perceptron (a neural network), perform best with regards to prediction interval coverage. Interestingly, the widely-used long-short term neural network is outperformed by its competitors.

Fish locomotion is enabled by fin rays-actively deformable boney rods, which manipulate the fin to facilitate complex interaction with surrounding water and enable propulsion. Replicating the performance and kinematics of the biological fin ray from an engineering perspective is a challenging task and has not been realised thus far. This work introduces a prototype of a fin ray-inspired origami electromagnetic tendon-driven (FOLD) actuator, designed to emulate the functional dynamics of fish fin rays. Constructed in minutes using origami/kirigami and paper joinery techniques from flat laser-cut polypropylene film, this actuator is low-cost at {\pounds}0.80 (\$1), simple to assemble, and durable for over one million cycles. We leverage its small size to embed eight into two fin membranes of a 135 mm long cuttlefish robot capable of four degrees of freedom swimming. We present an extensive kinematic and swimming parametric study with 1015 data points from 7.6 hours of video, which has been used to determine optimal kinematic parameters and validate theoretical constants observed in aquatic animals. Notably, the study explores the nuanced interplay between undulation patterns, power distribution, and locomotion efficiency, underscoring the potential of the actuator as a model system for the investigation of energy-efficient propulsion and control of bioinspired systems. The versatility of the actuator is further demonstrated by its integration into a fish and a jellyfish.

Image-based reinforcement learning (RL) faces significant challenges in generalization when the visual environment undergoes substantial changes between training and deployment. Under such circumstances, learned policies may not perform well leading to degraded results. Previous approaches to this problem have largely focused on broadening the training observation distribution, employing techniques like data augmentation and domain randomization. However, given the sequential nature of the RL decision-making problem, it is often the case that residual errors are propagated by the learned policy model and accumulate throughout the trajectory, resulting in highly degraded performance. In this paper, we leverage the observation that predicted rewards under domain shift, even though imperfect, can still be a useful signal to guide fine-tuning. We exploit this property to fine-tune a policy using reward prediction in the target domain. We have found that, even under significant domain shift, the predicted reward can still provide meaningful signal and fine-tuning substantially improves the original policy. Our approach, termed Predicted Reward Fine-tuning (PRFT), improves performance across diverse tasks in both simulated benchmarks and real-world experiments. More information is available at project web page: https://sites.google.com/view/prft.

Scaling to larger systems, with current levels of reliability, requires cost-effective methods to mitigate hardware failures. One of the main causes of hardware failure is an uncorrected error in memory, which terminates the current job and wastes all computation since the last checkpoint. This paper presents the first adaptive method for triggering uncorrected error mitigation. It uses a prediction approach that considers the likelihood of an uncorrected error and its current potential cost. The method is based on reinforcement learning, and the only user-defined parameters are the mitigation cost and whether the job can be restarted from a mitigation point. We evaluate our method using classical machine learning metrics together with a cost-benefit analysis, which compares the cost of mitigation actions with the benefits from mitigating some of the errors. On two years of production logs from the MareNostrum supercomputer, our method reduces lost compute time by 54% compared with no mitigation and is just 6% below the optimal Oracle method. All source code is open source.

The escalating impacts of climate change and the increasing demand for sustainable development and natural resource management necessitate innovative technological solutions. Quantum computing (QC) has emerged as a promising tool with the potential to revolutionize these critical areas. This review explores the application of quantum machine learning and optimization techniques for climate change prediction and enhancing sustainable development. Traditional computational methods often fall short in handling the scale and complexity of climate models and natural resource management. Quantum advancements, however, offer significant improvements in computational efficiency and problem-solving capabilities. By synthesizing the latest research and developments, this paper highlights how QC and quantum machine learning can optimize multi-infrastructure systems towards climate neutrality. The paper also evaluates the performance of current quantum algorithms and hardware in practical applications and presents realistic cases, i.e., waste-to-energy in anaerobic digestion, disaster prevention in flooding prediction, and new material development for carbon capture. The integration of these quantum technologies promises to drive significant advancements in achieving climate resilience and sustainable development.

Initially, IT operations were predominantly manual, relying heavily on human intervention for system monitoring, troubleshooting, and problem resolution. However, with the escalating scale and complexity of systems, the efficacy and precision of manual operations have been increasingly challenged. Subsequently, DevOps was introduced, building upon manual operations and fostering a synergistic collaboration between development and operations. Through automated deployment and continuous integration, DevOps has the capability to expedite the release of new features and rectify issues with greater speed and reliability. Nonetheless, DevOps still necessitates manual involvement in certain complex decision-making processes and tasks. To further mitigate this challenge and enhance cost-effectiveness and efficiency, AIOps leverages machine learning and data analysis to automatically collect and scrutinize vast amounts of IT operation data, enabling real-time monitoring, anomaly detection, fault localization, and automated processing of IT systems. AIOps not only augments the efficiency and accuracy of IT operations but also equips IT operations with the capacity to adapt more effectively to complex and dynamic IT environments, utilizing artificial intelligence and big data technologies.