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Glucose oxidation is a key reaction in biosensing and energy conversion, with anodized copper electrodes showing great potential as catalysts for its enhancement. This study explores the relationship between anodization parameters and glucose oxidation on thin copper films, providing valuable insights for optimization. By adjusting anodization parameters, specific species such as Cu2O, Cu(OH)2, and CuO can be selectively formed, each exhibiting different catalytic activities. Applying polarization in 1 M KOH at 0 V (vs Ag|AgCl) generates a highly active CuO surface layer, leading to significant performance improvements over bare copper electrodes. Specifically, sensitivity increases by 55% in the 0.1 mM-0.5 mM range and 73% in the 0.75 mM-2 mM range. Additionally, the electrodes demonstrate an exceptionally low detection limit of just 0.004 mM. These results are attributed to scalable, reproducible manufacturing on cleanroom-compatible platforms. This study not only sheds light on the effects of thin copper film anodization on glucose oxidation but also provides a practical approach for enhancing the efficiency of copper-based systems in biosensing and energy conversion applications.

Involving people in energy systems planning can increase the legitimacy and socio-political feasibility of energy transitions. Participatory research in energy modelling offers the opportunity to engage with stakeholders in a comprehensive way, but is limited by how results can be generated and presented without imposing assumptions and discrete scenarios on the participants. To this end, we present a methodology and a framework, based on near-optimal modelling results, that can incorporate stakeholders in a holistic and engaging way. We confront stakeholders with a continuum of modelling-based energy system designs via an interactive interface allowing them to choose essentially any combination of components that meet the system requirements. Together with information on the implications of different technologies, it is possible to assess how participants prioritise different aspects in energy systems planning while also facilitating learning in an engaging and stimulating way. We showcase the methodology for the remote Arctic settlement of Longyearbyen and illustrate how participants deviate consistently from the cost optimum. At the same time, they manage to balance different priorities such as emissions, costs, and system vulnerability leading to a better understanding of the complexity and intertwined nature of decisions., Comment: 24 pages, 7 figures and 3 tables

To meet its commitments under the Paris Agreement and reduce its dependency on energy imports, the pace, and scale of renewable energy deployment across Europe must increase dramatically over the next decade. Such a steep change in the net-zero transition will inevitably necessitate trade-offs with other societal priorities. Here we investigate a case study focused on the opposition towards onshore wind and the compromises that may need to be made to deliver its plans for deep electrification. Using an electricity system model, we explore the implications of key social and environmental dimensions shaping the future deployment of onshore wind on the costs and design of electricity systems for Norway in 2030. We find that under restrictions that allow for almost no additional onshore wind, demand can not be met and load has to be shed. Yet, when reducing the restrictions on onshore wind or allowing for in-country transmission expansion, feasible system designs at a small fraction of that cost can be found. To meet the net-zero targets, compromises will need to be made on either wind power deployment, transmission expansion, non-electrification of industry or demand reduction.

A popular approach to perform inference on a target parameter in the presence of nuisance parameters is to construct estimating equations that are orthogonal to the nuisance parameters, in the sense that their expected first derivative is zero. Such first-order orthogonalization may, however, not suffice when the nuisance parameters are very imprecisely estimated. Leading examples where this is the case are models for panel and network data that feature fixed effects. In this paper, we show how, in the conditional-likelihood setting, estimating equations can be constructed that are orthogonal to any chosen order. Combining these equations with sample splitting yields higher-order bias-corrected estimators of target parameters. In an empirical application we apply our method to a fixed-effect model of team production and obtain estimates of complementarity in production and impacts of counterfactual re-allocations.

The EU targets 10 Mt of green hydrogen production by 2030, but has not committed to targets for 2040. Green hydrogen competes with carbon capture and storage, biomass and imports in reaching emissions reductions; earlier studies have demonstrated the great uncertainty in future cost-optimal development of green hydrogen. In spite of this, we show that Europe risks little by setting green hydrogen production targets at around 25 Mt by 2040. Employing an extensive scenario analysis combined with novel near-optimal techniques, we find that this target results in systems that are within 10% of cost-optimal in most considered scenarios. Setting concrete targets is important in order to resolve significant uncertainty which hampers investments. Targeting green hydrogen reduces the dependence on carbon capture and storage and green fuel imports, making for a more robust European climate strategy., Comment: Main text: 15 pages, 6 figures, 2 tables. Supplementary information: 10 pages, 18 figures

Synthetic data generation with Large Language Models is a promising paradigm for augmenting natural data over a nearly infinite range of tasks. Given this variety, direct comparisons among synthetic data generation algorithms are scarce, making it difficult to understand where improvement comes from and what bottlenecks exist. We propose to evaluate algorithms via the makeup of synthetic data generated by each algorithm in terms of data quality, diversity, and complexity. We choose these three characteristics for their significance in open-ended processes and the impact each has on the capabilities of downstream models. We find quality to be essential for in-distribution model generalization, diversity to be essential for out-of-distribution generalization, and complexity to be beneficial for both. Further, we emphasize the existence of Quality-Diversity trade-offs in training data and the downstream effects on model performance. We then examine the effect of various components in the synthetic data pipeline on each data characteristic. This examination allows us to taxonomize and compare synthetic data generation algorithms through the components they utilize and the resulting effects on data QDC composition. This analysis extends into a discussion on the importance of balancing QDC in synthetic data for efficient reinforcement learning and self-improvement algorithms. Analogous to the QD trade-offs in training data, often there exist trade-offs between model output quality and output diversity which impact the composition of synthetic data. We observe that many models are currently evaluated and optimized only for output quality, thereby limiting output diversity and the potential for self-improvement. We argue that balancing these trade-offs is essential to the development of future self-improvement algorithms and highlight a number of works making progress in this direction.

Understanding the dynamics of pedestrian crowds is an outstanding challenge crucial for designing efficient urban infrastructure and ensuring safe crowd management. To this end, both small-scale laboratory and large-scale real-world measurements have been used. However, these approaches respectively lack statistical resolution and parametric controllability, both essential to discovering physical relationships underlying the complex stochastic dynamics of crowds. Here, we establish an investigation paradigm that offers laboratory-like controllability, while ensuring the statistical resolution of large-scale real-world datasets. Using our data-driven Neural Crowd Simulator (NeCS), which we train on large-scale data and validate against key statistical features of crowd dynamics, we show that we can perform effective surrogate crowd dynamics experiments without training on specific scenarios. We not only reproduce known experimental results on pairwise avoidance, but also uncover the vision-guided and topological nature of N-body interactions. These findings show how virtual experiments based on neural simulation enable data-driven scientific discovery., Comment: 26 pages, 6 figures

Asymptotic tensor rank is notoriously difficult to determine. Indeed, determining its value for the $2\times 2$ matrix multiplication tensor would determine the matrix multiplication exponent, a long-standing open problem. On the other hand, Strassen's asymptotic rank conjecture makes the bold claim that asymptotic tensor rank equals the largest dimension of the tensor and is thus as easy to compute as matrix rank. Despite tremendous interest, much is still unknown about the structural and computational properties of asymptotic rank; for instance whether it is computable. We prove that asymptotic tensor rank is "computable from above", that is, for any real number $r$ there is an (efficient) algorithm that determines, given a tensor $T$, if the asymptotic tensor rank of $T$ is at most $r$. The algorithm has a simple structure; it consists of evaluating a finite list of polynomials on the tensor. Indeed, we prove that the sublevel sets of asymptotic rank are Zariski-closed (just like matrix rank). While we do not exhibit these polynomials explicitly, their mere existence has strong implications on the structure of asymptotic rank. As one such implication, we find that the values that asymptotic tensor rank takes, on all tensors, is a well-ordered set. In other words, any non-increasing sequence of asymptotic ranks stabilizes ("discreteness from above"). In particular, for the matrix multiplication exponent (which is an asymptotic rank) there is no sequence of exponents of bilinear maps that approximates it arbitrarily closely from above without being eventually constant. In other words, any upper bound on the matrix multiplication exponent that is close enough, will "snap" to it. Previously such discreteness results were only known for finite fields or for other tensor parameters (e.g., asymptotic slice rank). We obtain them for infinite fields like the complex numbers.

A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While simple models allow for simulations of the required scale, these methods often fail to capture the complex dynamics that determine the characteristics. A long-theorized approach is to use quantum computers for this purpose, which allows for a more efficient encoding of quantum mechanical systems. In recent years, the field of quantum computing has become significantly more mature. Furthermore, the rise in integration of machine learning with quantum computing further pushes to a near-term advantage. In this work we aim to improve the well-established quantum computing method for calculating the inter-atomic potential, the variational quantum eigensolver, by presenting an auto-encoded VQE with neural-network predictions: NN-AE-VQE. We apply a quantum autoencoder for a compressed quantum state representation of the atomic system, to which a naive circuit ansatz is applied. This reduces the number of circuit parameters to optimize, while still minimal reduction in accuracy. Additionally, we train a classical neural network to predict the circuit parameters to avoid computationally expensive parameter optimization. We demonstrate these methods on a $H_2$ molecule, achieving chemical accuracy. We believe this method shows promise of efficiently capturing highly accurate systems while omitting current bottlenecks of variational quantum algorithms. Finally, we explore options for exploiting the algorithm structure and further algorithm improvements.

The claustrum is a band-like gray matter structure located between putamen and insula whose exact functions are still actively researched. Its sheet-like structure makes it barely visible in in vivo Magnetic Resonance Imaging (MRI) scans at typical resolutions and neuroimaging tools for its study, including methods for automatic segmentation, are currently very limited. In this paper, we propose a contrast- and resolution-agnostic method for claustrum segmentation at ultra-high resolution (0.35 mm isotropic); the method is based on the SynthSeg segmentation framework (Billot et al., 2023), which leverages the use of synthetic training intensity images to achieve excellent generalization. In particular, SynthSeg requires only label maps to be trained, since corresponding intensity images are synthesized on the fly with random contrast and resolution. We trained a deep learning network for automatic claustrum segmentation, using claustrum manual labels obtained from 18 ultra-high resolution MRI scans (mostly ex vivo). We demonstrated the method to work on these 18 high resolution cases (Dice score = 0.632, mean surface distance = 0.458 mm, and volumetric similarity = 0.867 using 6-fold Cross Validation (CV)), and also on in vivo T1-weighted MRI scans at typical resolutions (~1 mm isotropic). We also demonstrated that the method is robust in a test-retest setting and when applied to multimodal imaging (T2-weighted, Proton Density and quantitative T1 scans). To the best of our knowledge this is the first accurate method for automatic ultra-high resolution claustrum segmentation, which is robust against changes in contrast and resolution. The method is released at https://github.com/chiara-mauri/claustrum_segmentation and as part of the neuroimaging package Freesurfer (Fischl, 2012)., Comment: 14 pages, 10 figures, 3 tables

There is an urgent need to identify both short and long-term risks from newly emerging types of Artificial Intelligence (AI), as well as available risk management measures. In response, and to support global efforts in regulating AI and writing safety standards, we compile an extensive catalog of risk sources and risk management measures for general-purpose AI (GPAI) systems, complete with descriptions and supporting examples where relevant. This work involves identifying technical, operational, and societal risks across model development, training, and deployment stages, as well as surveying established and experimental methods for managing these risks. To the best of our knowledge, this paper is the first of its kind to provide extensive documentation of both GPAI risk sources and risk management measures that are descriptive, self-contained and neutral with respect to any existing regulatory framework. This work intends to help AI providers, standards experts, researchers, policymakers, and regulators in identifying and mitigating systemic risks from GPAI systems. For this reason, the catalog is released under a public domain license for ease of direct use by stakeholders in AI governance and standards., Comment: 92 pages, 8 figures

We employ a flexible parametric model to estimate global income, health, and education distributions from 1980 to 2015. Using these marginal distributions within a copula-based framework, we construct a global joint distribution of well-being. This approach allows us to specifically analyze the impact of dependency structures on global well-being inequality. While inequality decreased in each individual dimension, our findings suggest that multidimensional inequality does not necessarily follow this trend. Its evolution is influenced by the interdependence among dimensions and the chosen inequality aversion parameter.

Accurate economic simulations often require many experimental runs, particularly when combined with reinforcement learning. Unfortunately, training reinforcement learning agents in multi-agent economic environments can be slow. This paper introduces EconoJax, a fast simulated economy, based on the AI economist. EconoJax, and its training pipeline, are completely written in JAX. This allows EconoJax to scale to large population sizes and perform large experiments, while keeping training times within minutes. Through experiments with populations of 100 agents, we show how real-world economic behavior emerges through training within 15 minutes, in contrast to previous work that required several days. To aid and inspire researchers to build more rich and dynamic economic simulations, we open-source EconoJax on Github at: https://github.com/ponseko/econojax., Comment: 8 pages

In the long-wavelength limit, Bloch-band Berry curvature has no effect on the bulk plasmons of a two-dimensional electron system. In this Letter we show instead that bulk plasmons are a probe of real-space topology. In particular, we focus on orbital Skyrme textures in twisted transition metal dichalcogenides, presenting detailed semiclassical and quantum mechanical calculations of the optical conductivity and plasmon spectrum of twisted ${\rm MoTe}_2$., Comment: 12 pages, 3 figures + Supplemental Material

This paper presents a framework for multi-agent navigation in structured but dynamic environments, integrating three key components: a shared semantic map encoding metric and semantic environmental knowledge, a claim policy for coordinating access to areas within the environment, and a Model Predictive Controller for generating motion trajectories that respect environmental and coordination constraints. The main advantages of this approach include: (i) enforcing area occupancy constraints derived from specific task requirements; (ii) enhancing computational scalability by eliminating the need for collision avoidance constraints between robotic agents; and (iii) the ability to anticipate and avoid deadlocks between agents. The paper includes both simulations and physical experiments demonstrating the framework's effectiveness in various representative scenarios.

Over recent years, deep learning based image registration has achieved impressive accuracy in many domains, including medical imaging and, specifically, human neuroimaging with magnetic resonance imaging (MRI). However, the uncertainty estimation associated with these methods has been largely limited to the application of generic techniques (e.g., Monte Carlo dropout) that do not exploit the peculiarities of the problem domain, particularly spatial modeling. Here, we propose a principled way to propagate uncertainties (epistemic or aleatoric) estimated at the level of spatial location by these methods, to the level of global transformation models, and further to downstream tasks. Specifically, we justify the choice of a Gaussian distribution for the local uncertainty modeling, and then propose a framework where uncertainties spread across hierarchical levels, depending on the choice of transformation model. Experiments on publicly available data sets show that Monte Carlo dropout correlates very poorly with the reference registration error, whereas our uncertainty estimates correlate much better. % with the reference registration error. Crucially, the results also show that uncertainty-aware fitting of transformations improves the registration accuracy of brain MRI scans. Finally, we illustrate how sampling from the posterior distribution of the transformations can be used to propagate uncertainties to downstream neuroimaging tasks. Code is available at: https://github.com/HuXiaoling/Regre4Regis., Comment: 15 pages, 6 figures

Biological tissue integrity is actively maintained by cells. It is essential to comprehend how cells accomplish this in order to stage tissue diseases. However, addressing the complexity of a cell's system of interrelated mechanisms poses a challenge. This necessitates a well-structured identification framework and an effective integration of measurements. Here we introduce the use of state-of-the-art frequency-domain system identification techniques combined with an indentation measurement platform to analyze the underlying mechanisms from the perspective of control system theory. The ultimate goal is to explore how mechanical and biological factors are related in induced Pluripotent Stem Cell-derived vascular smooth muscle cells. We study on the frequency-domain analysis for the investigation and characterization of cellular dynamics of smooth muscle cells from the measured data. The measurement model in this study exploits the availability of human tissue and samples, enabling fundamental investigations of vascular tissue disease. This approach using human cell lines holds significant potential to decrease the necessity for animal-based safety and efficacy studies. The focus of this review is to investigate the cellular dynamics underlying the myogenic response and to demonstrate the practicability of employing a nano-indentation measurement setup for the broadband frequency-domain characterization of induced Pluripotent Stem Cell-derived vascular smooth muscle cells., Comment: 6 pages, 9 figures, presented in the Medical Measurements and Applications - MeMeA2024 conference

The pseudogap stands out in the phase diagram of the cuprate high-temperature superconductors because its origin and relationship to superconductivity remain elusive. The origin of the pseudogap has been debated, with competing hypotheses attributing it to preformed electron pairs or local order, such as charge density waves. Here, we present unambiguous evidence supporting the pairing scenario, using local shot-noise spectroscopy measurements in Bi2Sr2CaCu2O8+{\delta}. Our data demonstrates that the pseudogap energy coincides with the onset of electron pairing, and is spatially heterogeneous with values reaching up to 70 meV. Our results exclude a pure local order origin of the pseudogap, link the pseudogap to Cooper pair formation, and show that the limiting factor for higher Tc in cuprates is phase coherence., Comment: 5 pages, 4 figures and Supplementary Materials

We study the properties of the Luminous Red Galaxies (LRGs) selected from the 4th data release of the Kilo Degree Survey (KiDS-1000) via galaxy-galaxy lensing of the background galaxies from KiDS-1000. We use a halo model formalism to interpret our measurements and obtain estimates of the halo masses and the satellite fractions of the LRGs, resulting in halo masses $2.7 \times 10^{12} h^{-1} {\rm M}_{\odot}

We introduce a novel strategy for multi-robot sorting of waste objects using Reinforcement Learning. Our focus lies on finding optimal picking strategies that facilitate an effective coordination of a multi-robot system, subject to maximizing the waste removal potential. We realize this by formulating the sorting problem as an OpenAI gym environment and training a neural network with a deep reinforcement learning algorithm. The objective function is set up to optimize the picking rate of the robotic system. In simulation, we draw a performance comparison to an intuitive combinatorial game theory-based approach. We show that the trained policies outperform the latter and achieve up to 16% higher picking rates. Finally, the respective algorithms are validated on a hardware setup consisting of a two-robot sorting station able to process incoming waste objects through pick-and-place operations.

This paper studies a novel stochastic compartmental model that describes the dynamics of trust in society. The population is split into three compartments representing levels of trust in society: trusters, skeptics and doubters. The focus lies on assessing the long-term dynamics, under `bounded confidence' i.e., trusters and doubters do not communicate). We state and classify the stationary points of the system's mean behavior. We find that an increase in life-expectancy, and a greater population may increase the proportion of individuals who lose their trust completely. In addition, the relationship between the rate at which doubters convince skeptics to join their cause and the expected number of doubters is not monotonic -- it does not always help to be more convincing to ensure the survival of your group. We numerically illustrate the workings of our analysis. Because the study of stochastic compartmental models for social dynamics is not common, we in particular shed light on the limitations of deterministic compartmental models. In our experiments we make use of fluid and diffusion approximation techniques as well as Gillespie simulation., Comment: 22 pages including references and appendices, 9 Figures, comments welcome

Spectral subtraction, widely used for its simplicity, has been employed to address the Robot Ego Speech Filtering (RESF) problem for detecting speech contents of human interruption from robot's single-channel microphone recordings when it is speaking. However, this approach suffers from oversubtraction in the fundamental frequency range (FFR), leading to degraded speech content recognition. To address this, we propose a Two-Mask Conformer-based Metric Generative Adversarial Network (CMGAN) to enhance the detected speech and improve recognition results. Our model compensates for oversubtracted FFR values with high-frequency information and long-term features and then de-noises the new spectrogram. In addition, we introduce an incremental processing method that allows semi-real-time audio processing with streaming input on a network trained on long fixed-length input. Evaluations of two datasets, including one with unseen noise, demonstrate significant improvements in recognition accuracy and the effectiveness of the proposed two-mask approach and incremental processing, enhancing the robustness of the proposed RESF pipeline in real-world HRI scenarios., Comment: 6 pages, 2 figures, submitted to 2025 IEEE ICASSP

While visual question-answering (VQA) benchmarks have catalyzed the development of reasoning techniques, they have focused on vertical thinking. Effective problem-solving also necessitates lateral thinking, which remains understudied in AI and has not been used to test visual perception systems. To bridge this gap, we formulate visual lateral thinking as a multiple-choice question-answering task and describe a three-step taxonomy-driven methodology for instantiating task examples. Then, we develop COLUMBUS, a synthetic benchmark that applies the task pipeline to create QA sets with text and icon rebus puzzles based on publicly available collections of compounds and common phrases. COLUMBUS comprises over 1,000 puzzles, each with four answer candidates. While the SotA vision-language models (VLMs) achieve decent performance, our evaluation demonstrates a substantial gap between humans and models. VLMs benefit from human-curated descriptions but struggle to self-generate such representations at the right level of abstraction., Comment: 15 pages, 10 figures, accepted to AAAI-25

Simulations of coronary hemodynamics have improved non-invasive clinical risk stratification and treatment outcomes for coronary artery disease, compared to relying on anatomical imaging alone. However, simulations typically use empirical approaches to distribute total coronary flow amongst the arteries in the coronary tree. This ignores patient variability, the presence of disease, and other clinical factors. Further, uncertainty in the clinical data often remains unaccounted for in the modeling pipeline. We present an end-to-end uncertainty-aware pipeline to (1) personalize coronary flow simulations by incorporating branch-specific coronary flows as well as cardiac function; and (2) predict clinical and biomechanical quantities of interest with improved precision, while accounting for uncertainty in the clinical data. We assimilate patient-specific measurements of myocardial blood flow from CT myocardial perfusion imaging to estimate branch-specific coronary flows. We use adaptive Markov Chain Monte Carlo sampling to estimate the joint posterior distributions of model parameters with simulated noise in the clinical data. Additionally, we determine the posterior predictive distribution for relevant quantities of interest using a new approach combining multi-fidelity Monte Carlo estimation with non-linear, data-driven dimensionality reduction. Our framework recapitulates clinically measured cardiac function as well as branch-specific coronary flows under measurement uncertainty. We substantially shrink the confidence intervals for estimated quantities of interest compared to single-fidelity and state-of-the-art multi-fidelity Monte Carlo methods. This is especially true for quantities that showed limited correlation between the low- and high-fidelity model predictions. Moreover, the proposed estimators are significantly cheaper to compute for a specified confidence level or variance.

The iron-based superconductor FeTe$_{0.55}$Se$_{0.45}$ is a peculiar material: it hosts a surface state with a Dirac dispersion, is a putative topological superconductor hosting Majorana modes in vortices, and has an unusually low Fermi energy. The superconducting state is generally thought to be characterized by three gaps in different bands, with the usual homogenous, spatially extended Bogoliubov excitations -- in this work, we uncover evidence that it is instead of a very different nature. Our scanning tunneling spectroscopy data shows several peaks in the density of states above a full gap, and by analyzing the spatial and junction-resistance dependence of the peaks, we conclude that the peaks above the first one are not coherence peaks from different bands. Instead, comparisons with our simulations indicate that they originate from generalized Shiba states that are spatially overlapping. This can lead to an amorphous state of Bogoliubov quasiparticles, reminiscent of impurity bands in semiconductors. We discuss the origin and implications of this new state., Comment: 6 pages, 4 figures

We revisit the problem of solving the one-dimensional wave equation on a domain with moving boundary. In J. Math. Phys. 11, 2679 (1970), Moore introduced an interesting method to do so. As only in rare cases, a closed analytical solution is possible, one must turn to perturbative expansions of Moore's method. We investigate the then made minimal assumption for convergence of the perturbation series, namely that the boundary position should be an analytic function of time. Though, we prove here that the latter requirement is not a sufficient condition for Moore's method to converge. We then introduce a novel numerical approach based on interpolation which also works for fast boundary dynamics. In comparison with other state-of-the-art numerical methods, our method offers greater speed if the wave solution needs to be evaluated at many points in time or space, whilst preserving accuracy. We discuss two variants of our method, either based on a conformal coordinate transformation or on the method of characteristics, together with interpolation., Comment: 18 pages

Reinforcement Learning (RL) training is predominantly conducted in cost-effective and controlled simulation environments. However, the transfer of these trained models to real-world tasks often presents unavoidable challenges. This research explores the direct training of RL algorithms in controlled yet realistic real-world settings for the execution of dexterous manipulation. The benchmarking results of three RL algorithms trained on intricate in-hand manipulation tasks within practical real-world contexts are presented. Our study not only demonstrates the practicality of RL training in authentic real-world scenarios, facilitating direct real-world applications, but also provides insights into the associated challenges and considerations. Additionally, our experiences with the employed experimental methods are shared, with the aim of empowering and engaging fellow researchers and practitioners in this dynamic field of robotics.

Machine learning potentials (MLPs) offer efficient and accurate material simulations, but constructing the reference ab initio database remains a significant challenge, particularly for catalyst-adsorbate systems. Training an MLP with a small dataset can lead to overfitting, thus limiting its practical applications. This study explores the feasibility of developing computationally cost-effective and accurate MLPs for catalyst-adsorbate systems with a limited number of ab initio references by leveraging a transfer learning strategy from subsets of a comprehensive public database. Using the Open Catalyst Project 2020 (OC20) -- a dataset closely related to our system of interest -- we pre-trained MLP models on OC20 subsets using the {\ae}net-PyTorch framework. We compared several strategies for database subset selection. Our findings indicate that MLPs constructed via transfer learning exhibit better generalizability than those constructed from scratch, as demonstrated by the consistency in the dynamics simulations. Remarkably, transfer learning enhances the stability and accuracy of MLPs for the CuAu/H2O system with approximately 600 reference data points. This approach achieved excellent extrapolation performance in molecular dynamics (MD) simulations for the larger CuAu/6H2O system, sustaining up to 250 ps, whereas MLPs without transfer learning lasted less than 50 ps. We also examine the potential limitations of this strategy. This work proposes an alternative, cost-effective approach for constructing MLPs for the challenging simulation of catalytic systems. Finally, we anticipate that this methodology will pave the way for broader applications in material science and catalysis research, facilitating more efficient and accurate simulations across various systems., Comment: 41 pages, 11 figures, 10 SI figures

Growing demands in the semiconductor industry necessitate increasingly stringent requirements on throughput and positioning accuracy of lithographic equipment. Meeting these demands involves employing highly aggressive motion profiles, which introduce position-dependent flexible dynamics, thus compromising achievable position tracking performance. This paper introduces a control approach enabling active compensation of position-dependent flexible dynamics by extending the conventional rigid-body control structure to include active control of flexible dynamics. To facilitate real-time implementation of the control algorithm, appropriate position-dependent weighting functions are introduced, ensuring computationally efficient execution of the proposed approach. The efficacy of the proposed control design approach is demonstrated through experiments conducted on a state-of-the-art extreme ultraviolet (EUV) wafer stage., Comment: 7 pages, 7 Figures

A central pillar of the UK's response to the SARS-CoV-2 pandemic was the provision of up-to-the moment nowcasts and short term projections to monitor current trends in transmission and associated healthcare burden. Here we present a detailed deconstruction of one of the 'real-time' models that was key contributor to this response, focussing on the model adaptations required over three pandemic years characterised by the imposition of lockdowns, mass vaccination campaigns and the emergence of new pandemic strains. The Bayesian model integrates an array of surveillance and other data sources including a novel approach to incorporating prevalence estimates from an unprecedented large-scale household survey. We present a full range of estimates of the epidemic history and the changing severity of the infection, quantify the impact of the vaccination programme and deconstruct contributing factors to the reproduction number. We further investigate the sensitivity of model-derived insights to the availability and timeliness of prevalence data, identifying its importance to the production of robust estimates., Comment: 35 pages, 7 figures, 3 tables

The transition to sustainable energy is a key challenge of our time, requiring modifications in the entire pipeline of energy production, storage, transmission, and consumption. At every stage, new sequential decision-making challenges emerge, ranging from the operation of wind farms to the management of electrical grids or the scheduling of electric vehicle charging stations. All such problems are well suited for reinforcement learning, the branch of machine learning that learns behavior from data. Therefore, numerous studies have explored the use of reinforcement learning for sustainable energy. This paper surveys this literature with the intention of bridging both the underlying research communities: energy and machine learning. After a brief introduction of both fields, we systematically list relevant sustainability challenges, how they can be modeled as a reinforcement learning problem, and what solution approaches currently exist in the literature. Afterwards, we zoom out and identify overarching reinforcement learning themes that appear throughout sustainability, such as multi-agent, offline, and safe reinforcement learning. Lastly, we also cover standardization of environments, which will be crucial for connecting both research fields, and highlight potential directions for future work. In summary, this survey provides an extensive overview of reinforcement learning methods for sustainable energy, which may play a vital role in the energy transition., Comment: 22 pages excluding references, 40 pages including references, 7 images

Pediatric central nervous system tumors are the leading cause of cancer-related deaths in children. The five-year survival rate for high-grade glioma in children is less than 20%. The development of new treatments is dependent upon multi-institutional collaborative clinical trials requiring reproducible and accurate centralized response assessment. We present the results of the BraTS-PEDs 2023 challenge, the first Brain Tumor Segmentation (BraTS) challenge focused on pediatric brain tumors. This challenge utilized data acquired from multiple international consortia dedicated to pediatric neuro-oncology and clinical trials. BraTS-PEDs 2023 aimed to evaluate volumetric segmentation algorithms for pediatric brain gliomas from magnetic resonance imaging using standardized quantitative performance evaluation metrics employed across the BraTS 2023 challenges. The top-performing AI approaches for pediatric tumor analysis included ensembles of nnU-Net and Swin UNETR, Auto3DSeg, or nnU-Net with a self-supervised framework. The BraTSPEDs 2023 challenge fostered collaboration between clinicians (neuro-oncologists, neuroradiologists) and AI/imaging scientists, promoting faster data sharing and the development of automated volumetric analysis techniques. These advancements could significantly benefit clinical trials and improve the care of children with brain tumors.

Hysteresis modeling is crucial to comprehend the behavior of magnetic devices, facilitating optimal designs. Hitherto, deep learning-based methods employed to model hysteresis, face challenges in generalizing to novel input magnetic fields. This paper addresses the generalization challenge by proposing neural operators for modeling constitutive laws that exhibit magnetic hysteresis by learning a mapping between magnetic fields. In particular, three neural operators-deep operator network, Fourier neural operator, and wavelet neural operator-are employed to predict novel first-order reversal curves and minor loops, where novel means they are not used to train the model. In addition, a rate-independent Fourier neural operator is proposed to predict material responses at sampling rates different from those used during training to incorporate the rate-independent characteristics of magnetic hysteresis. The presented numerical experiments demonstrate that neural operators efficiently model magnetic hysteresis, outperforming the traditional neural recurrent methods on various metrics and generalizing to novel magnetic fields. The findings emphasize the advantages of using neural operators for modeling hysteresis under varying magnetic conditions, underscoring their importance in characterizing magnetic material based devices. The codes related to this paper are at github.com/chandratue/magnetic_hysteresis_neural_operator., Comment: 11 pages, 6 figures