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At least 73 records · Page 4

Computationally Efficient Learning of Large Scale Dynamical Systems: A Koopman Theoretic Approach

In recent years there has been a considerable drive towards data-driven analysis, discovery and control of dynamical systems. To this end, operator theoretic methods, namely, Koopman operator methods have gained a lot of interest. In general, the Koopman operator is obtained as a solution to a least-squares problem, and as such, the Koopman operator can be expressed as a closed-form solution that involves the computation of Moore-Penrose inverse of a matrix. For high dimensional systems and also if the size of the obtained data-set is large, the computation of the Moore-Penrose inverse becomes computationally challenging. In this paper, we provide an algorithm for computing the Koopman operator for high dimensional systems in a time-efficient manner. We further demonstrate the efficacy of the proposed approach on two different systems, namely a network of coupled oscillators (with state-space dimension up to 2500) and IEEE 68 bus system (with state-space dimension 204 and up to 24,000 time-points).

Sinha, Subhrajit↗

Quantification of microtubule stutters: dynamic instability behaviors that are strongly associated with catastrophe

Microtubules (MTs) are cytoskeletal fibers that undergo dynamic instability (DI), a remarkable process involving phases of growth and shortening separated by stochastic transitions called catastrophe and rescue. Dissecting DI mechanism(s) requires first characterizing and quantifying these dynamics, a subjective process that often ignores complexity in MT behavior. We present a Statistical Tool for Automated Dynamic Instability Analysis (STADIA) that identifies and quantifies not only growth and shortening, but also a category of intermediate behaviors that we term “stutters.” During stutters, the rate of MT length change tends to be smaller in magnitude than during typical growth or shortening phases. Quantifying stutters and other behaviors with STADIA demonstrates that stutters precede most catastrophes in our in vitro experiments and dimer-scale MT simulations, suggesting that stutters are mechanistically involved in catastrophes. Related to this idea, we show that the anticatastrophe factor CLASP2γ works by promoting the return of stuttering MTs to growth. STADIA enables more comprehensive and data-driven analysis of MT dynamics compared with previous methods. The treatment of stutters as distinct and quantifiable DI behaviors provides new opportunities for analyzing mechanisms of MT dynamics and their regulation by binding proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Using Behavioral Science to Target LMI and High-Value Solar Installations (Final Technical Report)

This project is a data-driven analysis of approaches to facilitate solar adoption in LMI communities and areas with high potential benefits to the electric grid. The cornerstone of the project was two waves of randomized field experiments. The first wave involved novel approaches to reaching LMI communities based on insights from literature. The second wave involved areas of high potential of solar to the electricity grid, as determined in collaboration with the local utilities in Connecticut. Both waves were followed by surveys to develop insight into the effectiveness of different approaches. A third key element of the project is the development of new agent-based models of solar energy diffusion that explicitly incorporate the real spatial and temporal constraints that influence solar diffusion, based on real-world data on solar adoption. The project also involved outreach and dissemination of key findings to relevant stakeholders, including a guidebook on strategies to accelerate solar deployment to low and moderate income communities, multiple academic publications, and numerous presentations of the research findings.

14 SOLAR ENERGY↗

The physics potential of a reactor neutrino experiment with Skipper CCDs: Measuring the weak mixing angle

We analyze in detail the physics potential of an experiment like the one recently proposed by the vIOLETA collaboration: a kilogram-scale Skipper CCD detector deployed 12 meters away from a commercial nuclear reactor core. This experiment would be able to detect coherent elastic neutrino nucleus scattering from reactor neutrinos, capitalizing on the exceptionally low ionization energy threshold of Skipper CCDs. To estimate the physics reach, we elect the measurement of the weak mixing angle as a case study. We choose a realistic benchmark experimental setup and perform variations on this benchmark to understand the role of quenching factor and its systematic uncertainties, background rate and spectral shape, total exposure, and reactor antineutrino flux uncertainty. We take full advantage of the reactor flux measurement of the Daya Bay collaboration to perform a data driven analysis which is, up to a certain extent, independent of the theoretical un- certainties on the reactor antineutrino flux. We show that, under reasonable assumptions, this experimental setup may provide a competitive measurement of the weak mixing angle at few MeV scale with neutrino-nucleus scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Identification of pressure points in modern power systems using transfer entropy

Power shortages disrupt daily life, economic activity, and essential services. In modern power systems, weather is an increasingly important driver of reliability: high temperatures raise demand and limit transmission capacity, and calm or cloudy periods reduce wind and solar supply. Using a data-driven analysis, this study identifies grid infrastructure whose operating patterns help predict power shortages. The results show that reliability risks often emerge from interacting stresses across generation, transmission, and demand, rather than from single bottlenecks. By clarifying how system stress propagates through the grid, this diagnostic perspective helps explain why shortages occur under specific conditions and can complement traditional planning and operational tools to support adaptive reliability strategies, targeted monitoring, and coordinated infrastructure investments.

power systems↗

Photon counting with intensified charge coupled device (ICCD) – I. In-depth detector characterization

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Citizen science coupled with machine learning to quantify green-blue infrastructure cooling potential in Maricopa County, Arizona

Here, this study investigates the spatiotemporal cooling performance of green and blue infrastructure (GBI) in the Dobson Ranch urban neighborhood in Phoenix, Arizona. We leveraged citizen science near-surface (2 m) air temperature (Tair) measurements to train a highly accurate Tair predicting LightGBM machine learning model (R 2 : 0.986, MAE: 0.251 °C, RMSE: 0.585 °C). On June 16, 2024, the park area exhibited approximately 1 °C cooling effect (relative to the neighborhood mean) during both day and night. In contrast, the nearby artificial lake exhibited a stronger cooling effect of 2.4 °C during the day but a slight warming of 0.3 °C at night. At 00:00, locations 50 m downwind of the park were 0.3 °C warmer than the park, while locations 50 m upwind were 0.8 °C warmer. At 11:00, we observed that the downwind area is 0.8 °C cooler and the upwind area is 0.6 °C warmer—at the same 50 m distances relative to the park. We also observed 1 °C cooler and warmer effects respectively at the same 50 m downwind and upwind locations at 19:00 on June 17, 2024. Our data-driven analysis highlights potential limitations of car-traverse measurements, showing that failure to account for temporal variations during the traverse can lead to overestimation of Tair at night and underestimation during the day. Our analysis also showed only a weak correlation (coefficient: 0.48) between Landsat-derived land surface temperature (LST) and model predicted Tair at the time of the local Landsat overpass (∼11.00). This highlights the potential error of relying solely on LST for human thermal exposure analysis—particularly within the heterogenous built-environment.

54 ENVIRONMENTAL SCIENCES↗

Systematic computational study of oxide adsorption properties for applications in photocatalytic CO 2 reduction

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nuclear quantum effects in molecular liquids across chemical space

Abstract Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems-like water-and is rarely considered more broadly. Here we use path-integral molecular dynamics to systematically investigate NQEs on thermophysical properties of 92 organic liquids at ambient conditions. Depending on chemical constitution, we find substantial impact across thermal expansivity, compressibility, dielectric constant, enthalpy of vaporization, and notably molar volume, which shows consistent, positive quantum-classical differences up to 5%; similar, less pronounced trends manifest as isotope effects from deuteration. Using data-driven analysis, we identify three features-molar mass, classical hydrogen density, and classical thermal expansivity-that accurately predict NQEs and facilitate understanding of how characteristics like branching and heteroatom content influence behavior. This work highlights the broad relevance of NQEs in molecular liquids, while also providing a conceptual and practical framework to anticipate their impact.

Science & Technology - Other Topics↗

Computational investigation of the impact of metal–organic framework topology on hydrogen storage capacity

Metal–organic frameworks (MOFs) are promising, tunable materials for hydrogen storage. For application under cryogenic operating conditions, past work has run into a ceiling on performance due to a trade-off in the volumetric deliverable capacity (VDC) versus the gravimetric deliverable capacity (GDC). In this study, we computationally constructed and screened 105 230 MOF structures based on 529 nets to explore the effect of underlying topology on the hydrogen storage performance of the resulting materials. A machine learning model was developed based on simulated hydrogen uptake to facilitate screening of the entire dataset, and it successfully identified the top 10% of materials with a root-mean-square error of approximately 1 g L −1 as validated by subsequent grand canonical Monte Carlo simulations. We identified a promising structure based on the tsx topology that exhibits both VDC and GDC higher than the current benchmark material, MOF-5. Our data-driven analysis indicates that nets with higher net density yield MOFs with enhanced volumetric and gravimetric surface areas, thereby improving maximum VDC while shifting the capacity trade-off toward higher GDC.

36 MATERIALS SCIENCE↗

Data-driven reevaluation of f t values in superallowed β decays

We present a comprehensive reevaluation of the ft values in superallowed nuclear β decays crucial for the precise determination of V ud and low-energy tests of the electroweak standard model. It consists of the first, fully data-driven analysis of the nuclear β decay form factor, that utilizes isospin relations to connect the nuclear charged weak distribution to the measurable charge distributions. This prescription supersedes previous shell-model estimations, and allows for a rigorous quantification of theory uncertainties in f which is absent in the existing literature. Furthermore, our new evaluation shows an overall downward shift of the central values of f at the level of 0.01%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A New Track Trigger for Characterization of the Antiproton-Induced Background in the Mu2e Experiment

The Mu2e experiment at Fermilab will enable the search for the neutrinoless muon to electron conversion in the field of an Al nucleus, a charged lepton flavor violating process. If observed, there would be a clear indication of physics beyond the Standard Model. Mu2e aims to reach a single event sensitivity of $3 /times 10^{-17}$, improving from the previous limit by 4 orders of magnitude. This improvement relies on the development of trigger selection systems, designed to discard data from background-induced events by placing kinematic, topological cuts on a particle’s reconstructed track. One of the largest sources of background Mu2e faces is proton-antiproton annihilation. These annihilations produce a 2 GeV shower of particles, among which there could be an electron that mimics the conversion electron signal, with an expected number of 0.010 ± 0.010. The large uncertainty on this number is dominated by the systematic uncertainty associated with the theoretical production model. To better characterize this background, we have developed an antiproton trigger selection by taking advantage of the track multiplicity and topology of these events. We discuss the steps taken in this development and the first performance study of this trigger, evaluating the signal efficiency and background rate. This trigger is essential to enable a data-driven analysis targeting the reduction of the systematic uncertainty of the antiproton-induced background in the Mu2e experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Leveraging machine learning to enhance aerosol classification using Single-Particle Mass Spectrometry

Advancing automated classification of atmospheric aerosols from Single-Particle Mass Spectrometry (SPMS) data remains challenging due to overlapping ion signatures, compositional diversity, and limited labeled data. This study evaluates supervised and semi-supervised learning frameworks to enhance aerosol identification by jointly leveraging labeled and unlabeled spectra. Four models were compared: a supervised Support Vector Machine (SVM), a self-training SVM, a stacked autoencoder classifier, and a stacked autoencoder trained using a temporal-ensembling Mean Teacher approach. All models achieved high and stable accuracies (90.0 %–91.1 %), surpassing previous results on the same dataset (87 %) and matching the performance of state-of-the-art deep learning methods. Despite small global metric differences (≤ 1 %), semi-supervised variants yielded up to 5 %–10 % improvements for compositionally rare particle types – such as soot (0.77 % of spectra, F1-score: 0.93–0.97) and hazelnut pollen (0.98 % of spectra, F1-score: 0.97–1.00) – equating to roughly ∼ 187 additional correctly classified spectra. These gains are scientifically significant, as such rare particles exert disproportionate influence on radiative absorption and ice nucleation processes; their improved detection reduces modeled uncertainties in aerosol absorption optical depth and mixed-phase cloud ice nucleation rates. The models' residual misclassifications (≈ 9 %) largely arise from true spectral overlap among chemically adjacent species (e.g., Na- vs. K-feldspar, coated vs. uncoated feldspars), reflecting physical compositional continuity rather than algorithmic error. Collectively, these findings demonstrate that leveraging unlabeled data to learn robust spectral representations and refine classification enhances both fidelity and interpretability, bridging data-driven analysis with aerosol–climate process understanding.

54 ENVIRONMENTAL SCIENCES↗

A cross-dimensional analysis of data-driven short-term load forecasting methods with large-scale smart meter data

Electricity load forecasting is essential to utility operation and power grid stability. A wide spectrum of data-driven methods, ranging from linear regression models to more recent deep learning models have been adopted to forecast electric load over the years. However, there still lacks a holistic evaluation of the applicability of conventional statistical and machine learning based algorithms with respect to different temporal and spatial scopes, computational requirements, and sensitivity of model-tuning. Enabled by a large-scale electricity load profile dataset of over 40,000 residential customers in a utility region, we conducted a cross-dimensional analysis of data-driven load forecasting methods. Three regression-based and seven deep learning algorithms with different model configurations were evaluated in terms of their overall and peak load prediction accuracy, and training burdens, across spatial aggregation levels ranging from the transformer, feeder, substation, to neighborhood. We found, first, the load forecasting accuracy is constrained by a predictability boundary, influenced by the forecasting horizon and spatial aggregation level. Specifically, RandomForest, XGBoost, TFT, TSMixer, and TiDE models achieved less than 10 % prediction error for up to 96-h ahead forecasting for district, substation, and feeder levels, while other models struggle at long-horizon predictions; Second, for winter and summer peak load dates, most models were able to predict the peak demand timing within ± 1 h, but the prediction percentage error varied by models, with TFT and TiDE models being the top performers; Third, models with similar prediction accuracy can differ in training burden by an order of magnitude. Therefore, choosing model configurations that balance prediction performance and computational resource is an important practical consideration for large-scale deployment of the machine learning based load forecasting. The outcome of this study can guide researchers and practitioners to choose the proper load forecasting algorithms based on their problem scope, required accuracy, and available resources. The predictability boundary can serve as a benchmark for electricity load forecasting problems with new algorithms and datasets.

Li, Han↗

A Data-Driven Global Sensitivity Analysis Framework for Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution systems with respect to stochastic PV and load variations plays an important role in designing optimal voltage control schemes. This paper proposes a data-driven framework for GSA of distribution systems. In particular, two representative surrogate modeling-based approaches are developed, including the traditional Gaussian process-based and the analysis of variance (ANOVA) kernel ones. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol indices can be conveniently calculated through either the sampling-based method or the analytical method to assess the global sensitivity of voltage to variations of PV and load power injections. The sampling-based method approximates the Sobol indices using Monte Carlo simulations while the analytical method calculates them by resorting to the ANOVA expansion framework. Comparison results with other model-based GSA methods on the unbalanced three-phase IEEE 37-bus and 123-bus distribution systems show that the proposed framework can achieve much higher computational efficiency with negligible loss of accuracy. The results on a real 240-node distribution system using actual smart meter data further validate the feasibility and scalability of the proposed framework.

14 SOLAR ENERGY↗

Data-Driven Global Sensitivity Analysis of Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution system with respect to stochastic PV variations plays an important role in designing optimal voltage control schemes. This paper proposes a Kriging, i.e., Gaussian process modeling enabled data-driven GSA method. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol index can be conveniently calculated to assess the global sensitivity of voltage to various power injection variations. Comparison results with other model-based GSA methods on the IEEE 37-bus feeder, such as the polynomial chaos expansion and the Monte Carlo approaches demonstrate that the proposed method can achieve accurate GSA outcomes while maintaining high computational efficiency.

distribution system analysis↗

Techno-Economic Analysis of Data-Driven and Transactive Approaches for Resilience Enhancement

As extreme weather events lead to more frequent power outages, understanding and enhancing grid resilience is critical to mitigating economic losses and non-energy impacts from service disruptions. Here, this study introduces a novel techno-economic analysis framework for evaluating resilience enhancement mechanisms. The framework combines grid response modeling with a co-simulation approach and valuation methodology to provide a comprehensive assessment. We apply this framework to a realistic case study of the Texas grid during Winter Storm Uri in February 2021. Two advanced resilience strategies are analyzed: a data-driven rolling outage mechanism and a transactive energy (TE) based allocation scheme. The rolling outage scheme selectively serves customers based on real-time curtailment needs, while the TE scheme allows customers to trade energy allocations according to their preferences. Our findings show that both the rolling outage and TE schemes significantly outperform conventional methods (i.e. controlled outages) by reducing the amount of energy not supplied to customers by 41% and 64%, respectively. These approaches also enhance flexibility and customer satisfaction, while improving energy utilization for greater resilience. Additionally, they maintain thermal comfort about 3.5 times better and substantially lower customer risk exposure. A key contribution of this study is addressing both utility and customer perspectives while considering both energy and non-energy impacts. The techno-economic analysis indicates that implementing these resilience enhancement strategies would incur an additional 1.1Bto1.6B in utility costs but has the potential to avoid 17.3Bto18B of customer losses as compared to existing solutions, thereby underscoring the value of investing in advanced resilience, as it provides significant societal benefits to customers.

42 ENGINEERING↗

Convergence Analysis for an Online Data-Driven Feedback Control Algorithm

This paper presents convergence analysis of a novel data-driven feedback control algorithm designed for generating online controls based on partial noisy observational data. The algorithm comprises a particle filter-enabled state estimation component, estimating the controlled system’s state via indirect observations, alongside an efficient stochastic maximum principle-type optimal control solver. By integrating weak convergence techniques for the particle filter with convergence analysis for the stochastic maximum principle control solver, we derive a weak convergence result for the optimization procedure in search of optimal data-driven feedback control. Numerical experiments are performed to validate the theoretical findings.

97 MATHEMATICS AND COMPUTING↗