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At least 811 records · Page 45

A human-in-the-loop explanation framework for morphologically transparent AI predictions from whole-slide images

Deep learning models enable the prediction of clinical endpoints from whole-slide images (WSIs), but many such models function as “black boxes”, lacking transparency about whether and which histomorphological patterns drive their predictions, hindering interpretability and clinical adoption. Here we propose a human-in-the-loop explanation framework, MorphoXAI, which provides both local and global interpretability for deep learning models by incorporating human-expert interpretations. At the global level, it reveals the histomorphological patterns on which the model consistently relies to distinguish between classes of WSIs, as well as the patterns associated with confusion between classes. At the local level, it indicates which of these patterns are used in the prediction of an individual WSI and which regions within the slide correspond to such patterns. We validated our method across multiple deep learning–based WSI analysis tasks spanning different tissue types. The results show that our framework generates explanations that accurately reflect the histomorphology underlying the model’s predictions at both global and local levels. For interpretability and clinical utility in diagnostic contexts, human evaluation results showed that our explanations were easy to interpret, rich in diagnostic features, and directly helpful for diagnostic decision-making, thereby enhancing pathologist-AI collaboration. Our work highlights that unifying global and local explanations and grounding them in expert-interpreted morphology enhances the interpretability and verifiability of deep learning models, thereby facilitating the transparent deployment of such models in clinical practice.

Lou, Peiliang↗

Quantifying direct yield benefits of soil carbon increases from cover cropping

Cropland management practices that restore soil organic carbon (SOC) are increasingly presented as climate solutions that also enhance yields. But how often these benefits align at the farm level—the scale of farmers’ decision making—remains uncertain. Here we examined concurrent SOC and yield responses to cover cropping, including their direct connection, with a global meta-analysis. Cover cropping simultaneously increased yields and SOC in 59.7% of 434 paired observations. Increases in SOC directly increased crop yields in soils with initial SOC concentrations below 11.6 g kg-1; for example, a change from 5 g kg -1 to 6 g kg -1 increased yields by +2.4%. These yield benefits of SOC did not decline as nitrogen inputs increased or when legume cover crops were used, suggesting fertility inputs cannot substitute for SOC effects. Regardless of direct effects of SOC increases on yields, integrating legume cover crops into systems with simplified rotations or with nitrogen inputs < 157 kg ha -1 season -1 N led to the largest yield increases (up to +24.3%), with legumes also increasing SOC more than non-legumes (up to +1.5 g kg -1 ). By simultaneously increasing yields and SOC, cover cropping provides an opportunity to benefit both food security and climate, including via direct yield benefits from SOC increases on low carbon soils.

54 ENVIRONMENTAL SCIENCES↗

Deep Koopman operators for causal discovery

Causal discovery aims to identify cause-effect mechanisms for better scientific understanding, explainable decision-making, and more accurate modeling. Standard statistical frameworks, such as Granger causality, lack the ability to quantify causal relationships in nonlinear dynamics due to the presence of complex feedback mechanisms, timescale mixing, and nonstationarity. Thus, applying these methods to study causal dynamics in real-world systems, such as the Earth, is a major challenge. Addressing this shortcoming, we leverage deep learning and a Koopman operator-theoretic formalism to present a class of causal discovery algorithms. Kausal uses deep Koopman operator methods to approximate nonlinear dynamics in a linearized vector space in which traditional causal inference methods such as Granger causality can be more easily applied. Our idealized experiments demonstrate Kausal’s superior ability in discovering and characterizing causal signals compared to existing deep learning and non-deep learning state-of-the-art approaches. Finally, the successful identification of major El Niño and La Niña events in observations showcases Kausal’s skill to handle real-world applications.

54 ENVIRONMENTAL SCIENCES↗

Advancing equitable health and well-being across urban–rural sustainable infrastructure systems

Infrastructure systems have direct implications for how health and well-being evolve across urban–rural systems. Scientists, practitioners, and policy-makers use domain-specific methods and tools to characterize sectors of infrastructure, but these approaches do not capture the cascading effects across interrelated infrastructure and governance domains. We argue that the development and management of sustainable urban infrastructure must focus on interactions across urban and rural places to advance equitable health and well-being. We call for a research agenda that focuses on urban–rural infrastructure systems, addressing trade-offs and synergies, decision-making, institutional arrangements, and effective co-production of knowledge across the diverse places connected by infrastructure.

60 APPLIED LIFE SCIENCES↗

A simulation framework for evaluating electronic order workflows in integrated health records

Electronic health record (EHR) systems are critical to modern healthcare delivery, yet the dynamic workflows that govern electronic order processing remain underexplored. Inefficiencies in these digital pathways can cause delays in care, repetitive workloads, and even patient harm. This study presents a discrete-event simulation framework used to reconstruct and evaluate EHR-based order workflows in a large integrated healthcare system. Using real-world data extracted from the Veterans Health Administration’s Corporate Data Warehouse, the authors mapped order events to standardized state transitions and modeled their progression across different facilities of varying complexity levels. After being calibrated with empirical distributions of transition times and validated against observed time-in-system metrics, the simulation demonstrates close alignment with historical performance. Scenario analyses reveal that resource capacity constraints significantly amplify the impact of electronic order surges, which are reflected in the disproportionate growth in backlogs and processing delays. Adjustments in transition probabilities further increased recirculation and extended workflow paths. Network-based analysis identified Reserved, InProgress, and Completed as structurally critical states that function as hubs within the process network but the transitions in-between also act as major bottlenecks. These results showcased the effectiveness of simulation-based approaches in monitoring EHR order processing performance and evaluating consequences of workflow changes on healthcare network resources planning. The proposed simulation framework provides a scalable data-driven tool to support operational decision-making and improve the efficiency of electronic order management in complex healthcare environments.

Engineering↗

Uncertainty quantification for molecular property predictions with graph neural architecture search

Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This capability is crucial for ensuring the trustworthy use and deployment of models in downstream tasks. To that end, we introduce AutoGNNUQ, an automated uncertainty quantification (UQ) approach for molecular property prediction. AutoGNNUQ leverages architecture search to generate an ensemble of high-performing GNNs, enabling the estimation of predictive uncertainties. Our approach employs variance decomposition to separate data (aleatoric) and model (epistemic) uncertainties, providing valuable insights for reducing them. In our computational experiments, we demonstrate that AutoGNNUQ outperforms existing UQ methods in terms of both prediction accuracy and UQ performance on multiple benchmark datasets, and generalizes well to out-of-distribution datasets. Additionally, we utilize t-SNE visualization to explore correlations between molecular features and uncertainty, offering insight for dataset improvement. AutoGNNUQ has broad applicability in domains such as drug discovery and materials science, where accurate uncertainty quantification is crucial for decision-making.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Autonomous elemental characterization enabled by a low cost robotic platform built upon a generalized software architecture

Despite the rapidly growing applications of robots in industry, the use of robots to automate tasks in scientific laboratories is less prolific due to the lack of generalized methodologies and the high cost of hardware. This paper focuses on the automation of characterization tasks necessary for reducing cost while maintaining generalization and proposes a software architecture for building robotic systems in scientific laboratory environments. A dual-layer (Socket.IO and ROS) action server design is the basic building block, which facilitates the implementation of a web-based front end for user-friendly operation and the use of ROS Behavior Trees for convenient task planning and execution. A robotic platform for automating mineral and material sample characterization is built upon the architecture, with an open-source, low-cost three-axis computer numerical control gantry system serving as the main robot. A handheld laser induced breakdown spectroscopy (LIBS) analyzer is integrated with a 3D printed adapter, enabling (1) automated 2D chemical mapping and (2) autonomous sample measurement (with the support of an RGB-Depth camera). We demonstrate the utility of automated chemical mapping by scanning the surface of a spodumene-bearing pegmatite core sample with a 1071-point dense hyperspectral map acquired at a rate of 1520 bits per second. Furthermore, we showcase the autonomy of the platform in terms of perception, dynamic decision-making, and execution, through a case study of LIBS measurement of multiple mineral samples. The platform enables controlled and autonomous chemical quantification in the laboratory that complements field-based measurements acquired with the same handheld device, linking resource exploration and processing steps in the supply chain for lithium-based battery materials.

Cao, Xuan [Lawrence Berkeley National Laboratory (↗

Reassessment of caustic scrubbing for radioiodine capture during UNF processing

The effective removal of iodine-129 from gaseous emissions during used nuclear fuel processing is critical for minimizing environmental contamination and ensuring environmental regulatory compliance. Recent research has focused on optimizing process air, scrubber conditions, and integrating complementary techniques, such as solid sorbents as a polishing step, to improve iodine capture efficiency. The efficiency of a caustic scrubber is influenced by several factors, such as pH, temperature, gas–liquid contact time, and the presence of oxidants, yet the existing literature tends not to consider how these factors might interact or change in importance with process scaling. This perspective advocates for reconsidering how to mitigate many of these factors, especially in view of the transition from laboratory bench to pilot scale and beyond. This paper reviews the principles, operational parameters, and advancements in caustic aqueous scrubbing for radioiodine mitigation, aims to direct the next scientific pursuit of this technology, and inform environmental decision-making.

Ngelale, Randy [Oak Ridge National Laboratory (ORN↗

Material efficiency technologies in the food and beverage industry

The U.S. food and beverage (F&B) sector is a major contributor to manufacturing gross domestic product and supports substantial employment and economic activity, while exerting significant pressures on land and water resources. At the same time, the industry faces growing expectations to balance its resource-intensive operations without compromising cost competitiveness. Material inefficiencies across the F&B value chain, particularly in raw material use and product loss/waste, lead to substantial financial losses and resource depletion. Thus, the F&B sector requires adoption of solutions and measures to avoid food wastage, reduce raw material consumption and valorize waste to high-value added products. This work presents a comprehensive understanding of the various technology solutions available for the F&B sector. The following two research questions are addressed: “What are the mid-to-high Technology Readiness Level technologies or measures to reduce material use and enable waste valorization in the F&B sector? What are the barriers to their commercial deployment? Additionally, what targeted research and development efforts are needed to overcome these barriers and accelerate their scale-up?” The findings are intended to support evidence-based decision-making, guide strategic investment, and help stakeholders strengthen resilience and competitiveness across the F&B sector.

Nain, Preeti [ORNL] (ORCID:0000000258358959)↗

Are light curve classification metrics good proxies for SN Ia cosmological constraining power?

Context. When selecting a light curve classifier for use as part of a photometric supernova Ia (SN Ia) cosmological analysis, it is common to make decisions based on metrics of classification performance, such as the contamination within the photometrically classified SN Ia sample, rather than a measure of cosmological constraining power. If the former is an appropriate proxy for the latter, this practice would eliminate the computational expense of a full cosmology forecast in the analysis pipeline design process. Aims. This study tests the assumption that light curve classification metrics are an appropriate proxy for cosmology metrics. Methods. We emulated photometric SN Ia cosmology light curve samples with controlled contamination rates of individual contaminant classes and evaluated each of them under a set of classification metrics. We then derived cosmological parameter constraints from all samples under two common analysis approaches and quantified the impact of contamination by each contaminant class on the resulting cosmological parameter estimates. Results. We observe that cosmology metrics are sensitive to both the contamination rate and the class of the contaminating population, whereas the classification metrics are shown to be insensitive to the latter. Conclusions. Based on these findings, we discourage any exclusive reliance on light curve classification-based metrics for analysis design decisions, which (counterintuitively) include but are not limited to the classifier choice. Instead, we recommend optimising science analysis pipeline design choices using a metric of the information gained about the physical parameters of interest.

79 ASTRONOMY AND ASTROPHYSICS↗

EIC Software Overview

Development of the EIC project detector "ePIC" is now well underway and this includes the "single software stack" used for simulation and reconstruction. The stack combines several non-experiment-specific packages including ACTS, DD4hep, JANA2, and PODIO. The software stack aims to be forward looking in the era of AI/ML and heterogeneous hardware. A formal decision making process was implemented to choose the components that involved everyone in the collaboration that was interested. This talk will present an overview of the software stack currently used for development of the ePIC detector and on which we expect to execute the experiment.

Lawrence, David↗

Life Cycle Cost Analysis of Prestressed Concrete Poles Subjected to Wind, Surges, and Waves

Prestressed concrete (PC) poles are becoming popular choices to support coastal power transmission systems. However, the existing literature does not offer a detailed analysis of the effectiveness of PC poles in terms of long-term vulnerabilities and the direct and indirect costs. This is due to (1) lack of fragility models for PC poles and (2) lack of probabilistic wind, storm surge, and wave models in coastal settings. In this study, we address these gaps through a series of Monte Carlo simulations to estimate fragility of PC poles as a function of age and hazard (wind, surges, and waves) intensity, and the development of a probabilistic hazard model based on 10,000 years of synthetic tropical cyclone data. The probabilistic hazard model is used in conjunction with high-resolution hydrodynamic models to generate realizations of coastal wind, storm surges, and waves for the Louisiana and Mississippi coasts. A comprehensive life cycle cost analysis for a service life of 70 years considering direct and indirect losses is conducted to compare the performance of a transmission line located in Pascagoula, Mississippi, when wood poles are replaced by PC poles. Results showed that aging has a minor effect on the reliability of PC poles, highlighting the advantages of replacing wood poles with PC poles, especially in coastal areas. In addition, PC poles are significantly more cost-effective compared with wood poles over their life cycle, leading to an estimated saving of $11.55 million (68.17% reduction). The results of this study provide key insight to inform decision-making processes to keep the coastal power grids resilient and cost-effective against future storm hazards.

natural disasters↗

Cinema:Snap: Real-time tools for analysis of dynamic diamond anvil cell experiment data

We report we developed tools and a workflow for real-time analysis of data from dynamic diamond anvil cell experiments performed at user light sources. These tools allow users to determine the phases of matter observed during the compression of materials in order to make decisions during an experiment to improve the quality of experimental results and maximize the use of scarce experimental facility time. The tools fill a gap in dynamic compression data analysis tools that are real-time, are flexible to the needs of high-pressure scientists, connect to automated processing of results, can be easily incorporated into workflows with existing tools and data formats, and support remote experimental data analysis workflows. Specific analytics developed include novel automated two-peak analysis for overlapping peaks and multiple phases, coordinated views of pressure and temperature values, full-compression contour plots, and configurable views of integrated x-ray diffraction. We present an experimental use case to show how the tools produce real-time analytics that help the scientists revise parameters for the next compression

47 OTHER INSTRUMENTATION↗

Invariant discovery of features across multiple length scales: Applications in microscopy and autonomous materials characterization

Physical imaging is a foundational characterization method in areas from condensed matter physics and chemistry to astronomy and spans length scales from atomic to universe. Images encapsulate crucial data regarding atomic bonding, materials microstructures, and dynamic phenomena such as microstructural evolution and turbulence, among other phenomena. The challenge lies in effectively extracting and interpreting this information. Variational Autoencoders (VAEs) have emerged as powerful tools for identifying the underlying factors of variation in image data, providing a systematic approach to distilling meaningful patterns from complex data sets. However, a significant hurdle in their application is the definition and selection of appropriate descriptors reflecting local structures. Here, we introduce the scale-invariant VAE approach (SI-VAE) based on the progressive training of the VAE with the descriptors sampled at different length scales. The SI-VAE allows the discovery of the length scale-dependent factors of variation in the system. Here, we illustrate this approach using the ferroelectric domain images and generalize it to the movies of the electron-beam induced phenomena in graphene and topography evolution across combinatorial libraries. This approach can further be used to initialize the decision making in automated experiments including structure–property discovery and can be applied across a broad range of imaging methods. This approach is universal and can be applied to any spatially resolved data including both experimental imaging studies and simulations, and can be particularly useful for exploration of phenomena such as turbulence and scale-invariant transformation fronts.

36 MATERIALS SCIENCE↗

National population mapping from sparse survey data: A hierarchical Bayesian modeling framework to account for uncertainty

Population estimates are critical for government services, development projects, and public health campaigns. Such data are typically obtained through a national population and housing census. However, population estimates can quickly become inaccurate in localized areas, particularly where migration or displacement has occurred. Some conflict-affected and resource-poor countries have not conducted a census in over 10 y. We developed a hierarchical Bayesian model to estimate population numbers in small areas based on enumeration data from sample areas and nationwide information about administrative boundaries, building locations, settlement types, and other factors related to population density. We demonstrated this model by estimating population sizes in every 10- m grid cell in Nigeria with national coverage. These gridded population estimates and areal population totals derived from them are accompanied by estimates of uncertainty based on Bayesian posterior probabilities. The model had an overall error rate of 67 people per hectare (mean of absolute residuals) or 43% (using scaled residuals) for predictions in out-of-sample survey areas (approximately 3 ha each), with increased precision expected for aggregated population totals in larger areas. This statistical approach represents a significant step toward estimating populations at high resolution with national coverage in the absence of a complete and recent census, while also providing reliable estimates of uncertainty to support informed decision making.

99 GENERAL AND MISCELLANEOUS↗

Are humans still necessary? Expanding the discussion

The rise of automation, artificial intelligence (AI), and autonomous systems raises important questions about the future role of humans and the field of human factors/ergonomics in workplaces. This paper builds on Dr. Peter Hancock’s 2023 ‘Are Humans Still Necessary?’ article published in the Ergonomics journal. Using a multi-method approach that included a debate, opinion polling, roundtable discussions, and AI queries, the current effort examined the necessity of human involvement in future work environments. Debate team members presented arguments for and against the need for human workers, considering human factors, technology, and socioeconomic factors. Observations indicate that while AI may handle routine tasks, humans will likely remain essential for complex decision making, creativity, and ethical considerations. The paper advocates for viewing workplace dynamics as collaborative human-AI partnerships rather than competition, highlighting the need for a transdisciplinary approach in which human factors/ergonomics professionals play a vital role in enhancing these relationships.

99 - GENERAL AND MISCELLANEOUS↗