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At least 253 records · Page 14

Explainable machine learning for hydrogen diffusion in metals and random binary alloys

Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen diffusion, they often lack accuracy when making quantitative predictions. Machine learning models are capable of making accurate predictions, but their inner workings are obscured, rendering it unclear which physical features are truly important. To develop interpretable machine learning models to predict the activation energies of hydrogen diffusion in metals and random binary alloys, we create a database for physical and chemical properties of the species and use it to fit six machine learning models. Our models achieve root-mean-squared errors between 98–119 meV on the testing data and accurately predict that elemental Ru has a large activation energy, while elemental Cr and Fe have small activation energies. By analyzing the feature importances of these fitted models, we identify relevant physical properties for predicting hydrogen diffusivity. While metrics for measuring the individual feature importances for machine learning models exist, correlations between the features lead to disagreement between models and limit the conclusions that can be drawn. Instead grouped feature importance, formed by combining the features via their correlations, agree across the six models and reveal that the two groups containing the packing factor and electronic specific heat are particularly significant for predicting hydrogen diffusion in metals and random binary alloys. In conclusion, this framework allows us to interpret machine learning models and enables rapid screening of new materials with the desired rates of hydrogen diffusion.

36 MATERIALS SCIENCE↗

Explaining Health Risk Behaviors in the U.S. with Social Deprivation at Local and Regional Levels

Health risk behaviors are precursors to many chronic health outcomes, and hence, they pose a challenge to public health. Social deprivation undoubtedly creates circumstances that limit access to healthy habits. Moreover, broad regional effects (weather patterns, political ideology, social norms), and local characteristics (cultural notions and barriers, urban places) also influence lifestyle choices and must be accounted for to truly understand the impact of social deprivation on risky behaviors. This research fills the knowledge gap in epidemiological modeling of health risk behaviors by leveraging machine learning to find associations between social deprivation and health risk behaviors, when adjusted by regional and local effects. Four health risk behaviors, namely, binge drinking, smoking, lack of sleep, and lack of physical activity from the CDC PLACES project are considered in a single framework to understand and compare the interplay between local/regional characteristics and seven measures of social deprivation. Our results indicate that local and/or regional factors rise to the top for three out of four risk behaviors (binge drinking, smoking and lack of sleep) out-competing social deprivation measures. Un-entangling the geographical effects reveals that poverty, educational attainment and non-employment are the three deprivation measures most significantly associated with all four health risk factors. The research thus indicates that public health policies to promote healthy lifestyle behaviors must seek to remedy social deprivation, but using socially and culturally sensitive interventions.

Gokhale, Swapna↗

How R Developers explain their Package Choice: A Survey

Background: Contemporary software development relies heavily on reusing already implemented functionality, usually in the form of packages. Aims: We aim to shed light on developers' preferences when selecting packages in R language. Method: To do that, we create and administer a survey to over 1000 developers who have added one of two common dataframe enhancement libraries in R to their projects: data.table or tidyr. We design a questionnaire using the Social Contagion Theory (SCT) following prior work on technology adoption and ensure that key dimensions affecting developer choice are considered. Results: Of the 1085 developers we contacted, 803 completed the survey asking them to prioritize various factors known to affect developer perceptions of package quality and to provide their background. Most developers self-identified as data scientists with two to five years of work experience. We found significant differences between the preferences of developers who chose data.table and tidyr. Surprisingly, package reputation based on easy-to-see measures, such as the number of stars on GitHub, was not an important factor for either group. Conclusions: Our findings demonstrate the inherently social nature of package adoption. They can help design future studies on how different populations of developers make decisions on which software packages to use in their projects. Finally, package developers and maintainers can benefit by better understanding the prime concerns of the users of their packages.

Malviya Thakur, Addi↗

Assessing Machine Learning as a Tool to Explain Variance in Deployed Photovoltaic (PV) System Degradation

Degradation remains a large uncertainty in forecasting production for PV plants, creating significant risk for developers and financiers. This study aims to quantify the distribution and drivers of degradation across 10,000 PV systems deployed for distributed or utility generation by training a machine learning model to predict year-over-year degradation rates from metadata characteristics. A combination of K-Means clustering and random forest regressor were found to associate multiple metadata features as potential drivers of degradation, including module characteristics, system design, and climate features. From this, it is inferred that if machine learning is able to find complex patterns between metadata features and system performance loss, such methods can be employed to help developers and financiers make data-informed decisions when estimating long-term energy production forecasts in financial models.

Dunn, Jimmy C.↗

Behavior of Single-Line-Ground Faults in Inverter-Based Resource Dominated Grids Explained

It has been observed by protection engineers that it is difficult for a protective relay to identify the faulted phase during a single-line-ground (SLG) fault in a power system with a high ingression of inverter-based resources (IBR) using currents (phase or sequence). Further studies using electromagnetic transient (EMT) simulation show that the initial operating conditions of the IBRs influence the response of phase currents during an SLG fault. In this letter, we conduct a quantitative analysis using sequence components. We find that the pre-fault condition determines the relative position of the current contributed by the grid versus that from the IBR, and further dictates which phase has the largest magnitude during an SLG condition. Finally, this finding is further verified by the EMT simulation results.

electromagnetic transient simulation↗

SigTime: Learning and Visually Explaining Time Series Signatures

Understanding and distinguishing temporal patterns in time series data is essential for scientific discovery and decision-making. For example, in biomedical research, uncovering meaningful patterns in physiological signals can improve diagnosis, risk assessment, and patient outcomes. However, existing methods for time series pattern discovery face major challenges, including high computational complexity, limited interpretability, and difficulty in capturing meaningful temporal structures. Here, to address these gaps, we introduce a novel learning framework that jointly trains two Transformer models using complementary time series representations: shapelet-based representations to capture localized temporal structures and traditional feature engineering to encode statistical properties. The learned shapelets serve as interpretable signatures that differentiate time series across classification labels. Additionally, we develop a visual analytics system—SigTime—with coordinated views to facilitate exploration of time series signatures from multiple perspectives, aiding in useful insights generation. We quantitatively evaluate our learning framework on eight publicly available datasets and one proprietary clinical dataset. Additionally, we demonstrate the effectiveness of our system through two usage scenarios along with the domain experts: one involving public ECG data and the other focused on preterm labor analysis.

97 MATHEMATICS AND COMPUTING↗

Bacterial community dynamics explain carbon mineralization and assimilation in soils of different land-use history

Soil dwelling microorganisms are key players in the terrestrial carbon cycle, driving both the degradation and stabilization of soil organic matter. Bacterial community structure and function vary with respect to land use; yet the ecological drivers of this variation remain poorly described and difficult to predict. For this work, we conducted a multi-substrate DNA-stable isotope probing experiment across cropland, old-field, and forest habitats to link carbon mineralization dynamics with the dynamics of bacterial growth and carbon assimilation. We tracked the movement of 13 C derived from five distinct carbon sources as it was assimilated into bacterial DNA over time. We show that carbon mineralization, community composition, and carbon assimilation dynamics all differed with respect to land use. We also show that microbial community dynamics affect carbon assimilation dynamics and are associated with soil DNA content. Soil DNA yield is easy to measure and may be useful in predicting microbial community dynamics linked to soil carbon cycling. Soil dwelling microorganisms are key players in the terrestrial carbon cycle, driving both the degradation and stabilization of soil organic matter. Microbial communities vary with respect to land use, but we still have an incomplete understanding of how variation in community structure links to variation in community function. DNA stable isotope probing (DNA-SIP) is a high-resolution method that can identify specific microbial taxa that assimilate carbon in situ. We conducted a large-scale multi-substrate DNA-SIP experiment to explore differences in bacterial activity across land-use regimes. We show that microbial community dynamics vary with land use, that these dynamics are linked to soil carbon cycling, and that they are associated with easily measured soil properties.

59 BASIC BIOLOGICAL SCIENCES↗

Forest Age Rivals Climate to Explain Reproductive Allocation Patterns in Forest Ecosystems Globally

ABSTRACT Forest allocation of net primary productivity (NPP) to reproduction (carbon required for flowers, fruits, and seeds) is poorly quantified globally, despite its critical role in forest regeneration and a well‐supported trade‐off with allocation to growth. Here, we present the first global synthesis of a biometric proxy for forest reproductive allocation (RA) across environmental and stand age gradients from a compiled dataset of 824 observations across 393 sites. We find that ecosystem‐scale RA increases ~60% from boreal to tropical forests. Climate shows important non‐linear relationships with RA, but is not the sole predictor. Forest age effects are comparable to climate in magnitude (MAT: ß = 0.24,p = 0.021; old growth forest: ß = 0.22,p < 0.001), while metrics of soil fertility show small but significant relationships with RA (soil pH: ß = 0.07,p = 0.001; soil N: ß = −0.07,p = 0.001). These results provide strong evidence that ecosystem‐scale RA is mediated by climate, forest age, and soil conditions, and is not a globally fixed fraction of positive NPP as assumed by most vegetation and ecosystem models. Our dataset and findings can be used by modellers to improve predictions of forest regeneration and carbon cycling.

Environmental Sciences & Ecology↗

Coupling plant litter quantity to a novel metric for litter quality explains C storage changes in a thawing permafrost peatland

Abstract Permafrost thaw is a major potential feedback source to climate change as it can drive the increased release of greenhouse gases carbon dioxide (CO 2 ) and methane (CH 4 ). This carbon release from the decomposition of thawing soil organic material can be mitigated by increased net primary productivity (NPP) caused by warming, increasing atmospheric CO 2 , and plant community transition. However, the net effect on C storage also depends on how these plant community changes alter plant litter quantity, quality, and decomposition rates. Predicting decomposition rates based on litter quality remains challenging, but a promising new way forward is to incorporate measures of the energetic favorability to soil microbes of plant biomass decomposition. We asked how the variation in one such measure, the nominal oxidation state of carbon (NOSC), interacts with changing quantities of plant material inputs to influence the net C balance of a thawing permafrost peatland. We found: (1) Plant productivity (NPP) increased post‐thaw, but instead of contributing to increased standing biomass, it increased plant biomass turnover via increased litter inputs to soil; (2) Plant litter thermodynamic favorability (NOSC) and decomposition rate both increased post‐thaw, despite limited changes in bulk C:N ratios; (3) these increases caused the higher NPP to cycle more rapidly through both plants and soil, contributing to higher CO 2 and CH 4 fluxes from decomposition. Thus, the increased C‐storage expected from higher productivity was limited and the high global warming potential of CH 4 contributed a net positive warming effect. Although post‐thaw peatlands are currently C sinks due to high NPP offsetting high CO 2 release, this status is very sensitive to the plant community's litter input rate and quality. Integration of novel bioavailability metrics based on litter chemistry, including NOSC, into studies of ecosystem dynamics, is needed to improve the understanding of controls on arctic C stocks under continued ecosystem transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evolutionary lineage explains trait variation among 75 coexisting grass species

Summary Evolutionary history plays a key role driving patterns of trait variation across plant species. For scaling and modeling purposes, grass species are typically organized into C 3 vs C 4 plant functional types (PFTs). Plant functional type groupings may obscure important functional differences among species. Rather, grouping grasses by evolutionary lineage may better represent grass functional diversity. We measured 11 structural and physiological traits in situ from 75 grass species within the North American tallgrass prairie. We tested whether traits differed significantly among photosynthetic pathways or lineages (tribe) in annual and perennial grass species. Critically, we found evidence that grass traits varied among lineages, including independent origins of C 4 photosynthesis. Using a rigorous model selection approach, tribe was included in the top models for five of nine traits for perennial species. Tribes were separable in a multivariate and phylogenetically controlled analysis of traits, owing to coordination of important structural and ecophysiological characteristics. Our findings suggest grouping grass species by photosynthetic pathway overlooks variation in several functional traits, particularly for C 4 species. These results indicate that further assessment of lineage‐based differences at other sites and across other grass species distributions may improve representation of C 4 species in trait comparison analyses and modeling investigations.

Donnelly, Ryan C.↗