Researcher profile

James Saal

James Saal contributes to research discovery and scholarly infrastructure.

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Published work

3 published item(s)

preprint2026arXiv

HUGO-CS: A Hybrid-Labeled, Uncertainty-Aware, General-Purpose, Observational Dataset for Cold Spray

Cold spraying is an increasingly common approach for repairing and manufacturing components due to its solid-state manufacturing capabilities. However, process optimization remains difficult due to many interdependent parameters and the lack of large-scale, machine-readable data to support modeling. While the scientific literature contains many relevant experiments, results are inconsistently reported (often in tables and figures) and use non-uniform units, limiting utilization at scale. To address these limitations, this work presents HUGO-CS, a literature-derived dataset of 4,383 cold-spray experiments with 144 features from 1,124 sources, exceeding the previous largest dataset (137 samples) by 30x. With completely manual extraction requiring an average of 91 minutes per document, this work designs and leverages a Hybrid-labeled, Uncertainty-aware, General-purpose, Observational extraction framework, called HUGO, to support this extraction. HUGO combines automated LLM-based labeling with targeted manual label refinement to handle this experimental result extraction process from scientific literature. To balance labeling efficiency with extraction accuracy, HUGO introduces a Hierarchical Risk Mitigation (HRM) to route LLM outputs with a high risk of potential errors for manual review, while retaining low-risk records as auto-labeled. Lastly, HUGO post-processing consolidates categorical descriptors, maps reported feedstock chemistries into structured continuous compositions, and normalizes units across sources. Of the 4,383 reported experiments, 1,765 are hand-labeled, providing a high-quality labeled subset for benchmarking, error analysis, and higher-fidelity data points. All code to replicate this work, along with the complete HUGO-CS dataset, are released under a CC-BY license at https://github.com/sprice134/HUGO.

preprint2022arXiv

AutoMat: Accelerated Computational Electrochemical systems Discovery

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. We present an automated workflow, AutoMat, that accelerates these computational steps by introducing both automated input generation and management of simulations across scales from first principles to continuum device modeling. Furthermore, we show how to seamlessly integrate multi-fidelity predictions such as machine learning surrogates or automated robotic experiments "in-the-loop". The automated framework is implemented with design space search techniques to dramatically accelerate the overall materials discovery pipeline by implicitly learning design features that optimize device performance across several metrics. We discuss the benefits of AutoMat using examples in electrocatalysis and energy storage and highlight lessons learned.

preprint2022arXiv

Mapping Thermoelectric Transport in a Multicomponent Alloy Space

Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity $κ\sub{L}$ through large compositional disorder. However, here we show that for a given mechanism, such as mass contrast phonon scattering, $κ\sub{L}$ will be minimized along the binary alloy with the highest mass contrast, such that adding an intermediate-mass atom to increase atomic disorder can increase thermal conductivity. Only when each component adds an independent scattering mechanism (such as adding strain fluctuation to an existing mass fluctuation) is there a benefit. In addition, both charge carriers and heat-carrying phonons are known to experience scattering due to alloying effects, leading to a trade-off in thermoelectric performance. We apply analytic transport models, based on perturbation and effective medium theories, to predict how alloy scattering will affect the thermal and electronic transport across the full compositional range of several pseudo-ternary and pseudo-quaternary alloy systems. To do so, we demonstrate a multicomponent extension to both thermal and electronic binary alloy scattering models based on the virtual crystal approximation. Finally, we show that common functional forms used in computational thermodynamics can be applied to this problem to further generalize the scattering behavior that is modeled.