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At least 1,027 records · Page 57

Substantial hysteresis in emergent temperature sensitivity of global wetland CH4 emissions

Abstract Wetland methane (CH 4 ) emissions ( $${F}_{{{CH}}_{4}}$$ F C H 4 ) are important in global carbon budgets and climate change assessments. Currently, $${F}_{{{CH}}_{4}}$$ F C H 4 projections rely on prescribed static temperature sensitivity that varies among biogeochemical models. Meta-analyses have proposed a consistent $${F}_{{{CH}}_{4}}$$ F C H 4 temperature dependence across spatial scales for use in models; however, site-level studies demonstrate that $${F}_{{{CH}}_{4}}$$ F C H 4 are often controlled by factors beyond temperature. Here, we evaluate the relationship between $${F}_{{{CH}}_{4}}$$ F C H 4 and temperature using observations from the FLUXNET-CH 4 database. Measurements collected across the globe show substantial seasonal hysteresis between $${F}_{{{CH}}_{4}}$$ F C H 4 and temperature, suggesting larger $${F}_{{{CH}}_{4}}$$ F C H 4 sensitivity to temperature later in the frost-free season (about 77% of site-years). Results derived from a machine-learning model and several regression models highlight the importance of representing the large spatial and temporal variability within site-years and ecosystem types. Mechanistic advancements in biogeochemical model parameterization and detailed measurements in factors modulating CH 4 production are thus needed to improve global CH 4 budget assessments.

54 ENVIRONMENTAL SCIENCES↗

Pathway Evolution Through a Bottlenecking-Debottlenecking Strategy and Machine Learning-Aided Flux Balancing

The evolution of pathway enzymes enhances the biosynthesis of high-value chemicals, crucial for pharmaceutical, and agrochemical applications. However, unpredictable evolutionary landscapes of pathway genes often hinder successful evolution. Here, the presence of complex epistasis is identifued within the representative naringenin biosynthetic pathway enzymes, hampering straightforward directed evolution. Subsequently, a biofoundry-assisted strategy is developed for pathway bottlenecking and debottlenecking, enabling the parallel evolution of all pathway enzymes along a predictable evolutionary trajectory in six weeks. This study then utilizes a machine learning model, ProEnsemble, to further balance the pathway by optimizing the transcription of individual genes. The broad applicability of this strategy is demonstrated by constructing an Escherichia coli chassis with evolved and balanced pathway genes, resulting in 3.65 g L -1 naringenin. The optimized naringenin chassis also demonstrates enhanced production of other flavonoids. This approach can be readily adapted for any given number of enzymes in the specific metabolic pathway, paving the way for automated chassis construction in contemporary biofoundries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data-Driven Tailoring Optimization of Thermoset Polymers Using Ultrasonics and Machine Learning

Thermoset polymers are highly demanded for their structural robustness, thermal stability, and chemical resistance. Tailoring the properties of these polymers for high-performance applications is often preferred to designing brand-new polymers. However, the traditional destructive techniques used to characterize their properties as a function of manufacturing parameters are expensive and time-consuming. A novel non-destructive, data-driven method leveraging ultrasonics and machine learning techniques to tailor the properties of thermosets as a function of the manufacturing parameters is demonstrated. Thermoset epoxy samples with varying curing temperatures (15–40 °C) and curing agent amounts (±40%) were manufactured and tested. Their curing kinetics were monitored by determining the sound speed in the material in real time, while the longitudinal modulus of the samples was determined post-cure. Machine learning models were developed using a k-nearest neighbors algorithm. These models were implemented to predict the curing and final elastic properties using the manufacturing parameters, i.e., stoichiometry and curing temperature, and vice versa. Understanding and modeling how these parameters affect the cure kinetics and final properties will allow for efficient and reliable optimization of thermoset tailoring and manufacturing.

36 MATERIALS SCIENCE↗

Cyclotron radiation emission spectroscopy signal classification with machine learning in project 8

The Cyclotron Radiation Emission Spectroscopy (CRES) technique pioneered by Project 8 measures cyclotron radiation from individual electrons in a background magnetic field to construct a highly precise energy spectrum for beta decay studies and other applications. The detector, magnetic trap geometry, and electron dynamics give rise to a multitude of complex electron signal structures which carry information about distinguishing physical traits. Here, we develop machine learning models to classify CRES signals with high accuracy based on these traits, improve the resultant frequency spectrum, and offer the potential for a sophisticated analysis which will help Project 8 achieve tritium endpoint measurement in the future.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Binding profiles for 961 Drosophila and C. elegans transcription factors reveal tissue-specific regulatory relationships

A catalog of transcription factor (TF) binding sites in the genome is critical for deciphering regulatory relationships. Here, we present the culmination of the efforts of the modENCODE (model organism Encyclopedia of DNA Elements) and modERN (model organism Encyclopedia of Regulatory Networks) consortia to systematically assay TF binding events in vivo in two major model organisms,Drosophila melanogaster(fly) andCaenorhabditis elegans(worm). These data sets comprise 605 TFs identifying 3.6 M sites in the fly and 356 TFs identifying 0.9 M sites in the worm, and represent the majority of the regulatory space in each genome. We demonstrate that TFs associate with chromatin in clusters termed “metapeaks,” that larger metapeaks have characteristics of high-occupancy target (HOT) regions, and that the importance of consensus sequence motifs bound by TFs depends on metapeak size and complexity. Combining ChIP-seq data with single-cell RNA-seq data in a machine-learning model identifies TFs with a prominent role in promoting target gene expression in specific cell types, even differentiating between parent–daughter cells during embryogenesis. These data are a rich resource for the community that should fuel and guide future investigations into TF function. To facilitate data accessibility and utility, all strains expressing green fluorescent protein (GFP)-tagged TFs are available at the stock centers for each organism. The chromatin immunoprecipitation sequencing data are available through the ENCODE Data Coordinating Center, GEO, and through a direct interface that provides rapid access to processed data sets and summary analyses, as well as widgets to probe the cell-type-specific TF–target relationships.

Biochemistry & Molecular Biology↗

Data to Accompany: PM2.5 is insufficient to explain personal PAH exposure

Fine particulate matter (PM2.5) air quality index (AQI) data from outdoor stationary monitors and Hazard Mapping System (HMS) smoke density data from satellites are often used as proxies for personal chemical exposure. Silicone wristbands can quantify more individualized exposure data than stationary air monitors or smoke satellites. However, it is not understood how these proxy measurements compare to chemical data measured from wristbands. We hypothesized that predictive models for personal chemical exposure would be significantly improved by expanding beyond stationary PM2.5 AQI data or satellite HMS data to also include environmental and behavioral information. In Eugene, Oregon, participants wore daily wristbands, carried a phone that recorded locations, and answered daily questionnaires for a seven-day period in multiple seasons. We gathered publicly available daily PM2.5 AQI data and HMS data. We analyzed wristbands for 94 organic chemicals, including 53 polycyclic aromatic hydrocarbons (PAHs). Wristband chemical detections and concentrations, behavioral variables (e.g., time spent indoors), and environmental conditions (e.g., PM2.5 AQI) significantly differed between seasons. Machine learning models were fit to predict personal chemical exposure using PM2.5 AQI only, HMS only, and a multivariate feature set including PM2.5 AQI, HMS, and other environmental and behavioral information. On average, the multivariate models increased predictive accuracy by approximately 70% compared to either the AQI model or the HMS model for all chemicals modeled. This study provides evidence that PM2.5 AQI data alone or HMS data alone is insufficient to explain personal chemical exposures. Our results identify additional key predictors of personal chemical exposure.

Bramer, Lisa M↗

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↗

Machine learning-based real-time kinetic profile reconstruction in DIII-D

Abstract Kinetic equilibrium reconstruction plays a vital role in the physical analysis of plasma stability and control in fusion tokamaks. However, the traditional approach is subjective and prone to human biases. To address this, the consistent automatic kinetic equilibrium reconstruction (CAKE) method was introduced, providing objective results. Nonetheless, its offline nature limits its application in real-time plasma control systems (PCSs). To address this limitation, we present RTCAKENN, a machine learning model that approximates 7 CAKE-level output profiles, namely pressure, inverse q , toroidal current density, electron temperature and density, carbon ion impurity temperature and rotation profiles, using real-time available inputs. The deep neural network consists of an encoder layer, where the scalars and interdependent inputs such as plasma boundary coordinates and motional Stark effect data are encoded using multi-layer perceptrons (MLPs), while profile inputs are encoded by 1D convolutional layers. The encoded data is passed through a MLP for latent feature extraction, before being decoded in the decoding layers, which consist of upsampling and convolutional layers. RTCAKENN has been implemented in the DIII-D PCS and our model achieves accuracy comparable to CAKE and surpasses existing real-time alternatives. Through clever dropout training, RTCAKENN exhibits robustness and can operate even in the absence of Thomson scattering data or charge exchange recombination data. It executes in under 8 ms in the real-time environment, enabling future application in real-time control and analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ionic Liquids for Direct Air Capture of CO 2 using Electric‐Field‐Mediated Moisture Gradient Process (Final Technical Report)

The final report provides executive summary, a list of publications, and information on training graduate students and postdoctoral researchers. We carried out computational and experimental research on understanding molecular-level mechanism of how CO 2 is absorbed in a solution containing ethylene glycol as the solvent and KOH as the salt in the presence of ionic liquids and under the influence of electric field. In doing so, we developed an automated high-throughput method which allowed us to measure the solubility of CO 2 in a large number of ionic liquids, considerably speeding up the CO 2 solubility measurement. We also demonstrated how varying the concentration of ionic liquids in ethylene glycol can result in a maximum in ionic conductivity. Reaction of CO 2 and subsequent release results in a 50% reduction when the process is operated at an ionic liquid-ethylene glycol concentration yielding maximum ionic conductivity amongst all the ionic liquid-ethylene glycol combinations studied as a part of this research. We utilized machine learning models to identify unique ionic liquid-solvent combinations with ionic conductivity much higher than that measured for ionic liquid-ethylene glycol combinations. We demonstrated that the rate of CO 2 reaction with KOH in ethylene glycol can be optimized with the type of ionic liquid and its concentration. Overall, the research led to publication of 10 peer-reviewed research articles and several presentations at national conferences. We are also in the process of developing additional manuscripts based on the research carried out as a part of this project. Two graduate students and two postdoctoral researchers were supported on the funding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PyCMG-based Simulation of Volumetric Concrete Microstructure

Concrete is a complex, heterogeneous material with a microstructure composed of aggregates, cement paste, and pores spanning multiple length scales. Understanding this microstructure is critical for advancing the performance, durability, and modeling of concrete-based systems. While experimental imaging such as X-ray computed tomography (XCT) provides valuable insights, generating large datasets with detailed ground truth annotations is both costly and labor-intensive due to challenges in segmenting similar phases, such as aggregates and cement paste, that often share similar attenuation properties. To address this, we developed a pipeline to simulate realistic 3D concrete microstructures using the open-source Python package PyCMG. This simulation effort focuses on generating high-fidelity, annotated microstructures that can serve as training or benchmarking datasets for image analysis, segmentation algorithms, and machine learning models, particularly in scenarios where experimental data is scarce.

Ziabari, Amir [Oak Ridge National Laboratory; ORNL↗

Design of Materials with Alchemite

Machine learning models that establish the relationships between materials processing and properties can enable inverse design of materials through active learning. Alchemite is a commercial software that can perform inverse materials design on sparse data. Here we evaluate Alchemite’s performance on a dataset of shape memory alloys and a dataset of heat exchangers compared to baseline random forest models. Alchemite had higher accuracy when making predictions on sparse data and was more accurate or nearly as accurate as random forests on complete datasets while also quantifying uncertainty. The software was also used to suggest processing steps and design parameters to optimize properties and performance; however, physical validation of the suggested design parameters was beyond the scope of this work. Several useful design insights were gained about the impact of the design parameters on properties and performance including the importance of dopant choice and amount for shape memory alloys and the importance of height and weight on the thermal resistance of heat exchangers.

Machine learning↗

Balanced k -means clustering on an adiabatic quantum computer

Adiabatic quantum computers are a promising platform for efficiently solving challenging optimization problems. Therefore, many are interested in using these computers to train computationally expensive machine learning models. We present a quantum approach to solving the balanced k-means clustering training problem on the D-Wave 2000Q adiabatic quantum computer. In order to do this, we formulate the training problem as a quadratic unconstrained binary optimization (QUBO) problem. Unlike existing classical algorithms, our QUBO formulation targets the global solution to the balanced k-means model. We test our approach on a number of small problems and observe that despite the theoretical benefits of the QUBO formulation, the clustering solution obtained by a modern quantum computer is usually inferior to the solution obtained by the best classical clustering algorithms. Nevertheless, the solutions provided by the quantum computer do exhibit some promising characteristics. We also perform a scalability study to estimate the run time of our approach on large problems using future quantum hardware. Finally, as a final proof of concept, we used the quantum approach to cluster random subsets of the Iris benchmark data set.

97 MATHEMATICS AND COMPUTING↗

Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane

The oncogene RAS, extensively studied for decades, presents persistent gaps in understanding, hindering the development of effective therapeutic strategies due to a lack of precise details on how RAS initiates MAPK signaling with RAF effector proteins at the plasma membrane. Recent advances in X-ray crystallography, cryo-EM, and super-resolution fluorescence microscopy offer structural and spatial insights, yet the molecular mechanisms involving protein-protein and protein-lipid interactions in RAS-mediated signaling require further characterization. This study utilizes single-molecule experimental techniques, nuclear magnetic resonance spectroscopy, and the computational Machine-Learned Modeling Infrastructure (MuMMI) to examine KRAS4b and RAF1 on a biologically relevant lipid bilayer. MuMMI captures long-timescale events while preserving detailed atomic descriptions, providing testable models for experimental validation. Both in vitro and computational studies reveal that RBDCRD binding alters KRAS lateral diffusion on the lipid bilayer, increasing cluster size and decreasing diffusion. RAS and membrane binding cause hydrophobic residues in the CRD region to penetrate the bilayer, stabilizing complexes through β-strand elongation. These cooperative interactions among lipids, KRAS4b, and RAF1 are proposed as essential for forming nanoclusters, potentially a critical step in MAP kinase signal activation.

59 BASIC BIOLOGICAL SCIENCES↗

Characterization and prediction of the electromechanical wear of contact tips during wire arc additive manufacturing of 316L stainless steel

Here, this study seeks to better understand the degradation of the contact tip with respect to WAAM for a 316L wire electrode as well as explore methods of monitoring the contact tip state from process data. The contact tip, a consumable component, positions the wire and serves as the electrical contact surface between the wire electrode and the welding power supply. The wear of the contact tip was characterized in terms of material loss and material contamination for a set of tips worn to discrete levels as measured by the amount of wire fed or arc time. Geometrical characterization found a 49% increase in the bore exit area at 180 meters of wire fed. Machine learning models were developed to predict the relative bore exit area of the contact tip from arc-based process data and a random forest classifier exhibited favorable performance with a cross-validated f1-score of 0.84. The regression architecture implemented a multi-layer perceptron with the ability to predict the relative exit area with an $R^2$ score of 0.75. Key features used in the prediction include the standard deviation of the voltage and the time between shorts.

Contact tip wear↗

Projected increases in tropical cyclone-induced U.S. electric power outage risk

Abstract While power outages caused by tropical cyclones (TCs) already pose a great threat to coastal communities, how—and why—these risks will change in a warming climate is poorly understood. To address this need, we develop a robust machine learning model to capture TC-induced power outage risk. When applied to 900 000 synthetic TCs downscaled from simulated historical and future climate conditions under a strong warming scenario, we find outage risk in the United States and Puerto Rico is expected to increase broadly by the end of the century, with some states seeing increases of 60% and higher. Further, we discover that rising rainfall rates will play an increasingly important role in TC-induced power outage risk as the climate changes, explaining more than 50% of the projected change in risk in some regions. These insights are important for guiding decision-makers in their future outage risk investment and mitigation plans.

Grid Resilience↗

Developing Open-Source Training Materials for AI/ML and Space Biological Sciences Using NASA Cloud-Based Data

Artificial Intelligence (AI) and Machine Learning (ML) has gained significant traction in the biological and biomedical research fields in the last two decades, in part thanks to an increasing culture of open data sharing and reuse. Due to its capability for identifying complex relationships and patterns, AI/ML methodology is particularly well suited to recognize and predict biological patterns from high-dimensional next-generation sequencing data (e.g. whole genome sequencing, transcriptomic sequencing), as well as from biological or medical imaging data (e.g. microscopy, computed tomography, ultrasound, magnetic resonance imaging, radiography). These methodologies hold particular promise for space biosciences research and automated space health monitoring systems. However, there are many key considerations for properly training, validating, and testing a machine learning model in biological research or clinical application. Even with the positive culture of Open Science and data sharing, inexperienced researchers working quickly without proper checks can produce models that perform poorly outside of the immediate training dataset. Lessons learned from biological AI/ML research indicate that Open Science principles such as data sharing and open-source code must go hand-in-hand with publicly available, high-quality training curricula in best practices, with modules centered on real-life scientific use cases and data so future AI/ML practitioners gain experience on real problems. Here we present the development of open-source training materials for AI/ML and space biosciences, as part of the NASA Transform to Open Science Training (TOPST) initiative. We develop 4 independent training programs, focused on the following topics: 1) Fundamentals of Machine Learning and Space Biosciences Domain, 2) Open Science, Artificial Intelligence, and Ethical Best Practices for Data Sharing and Analysis, 3) Using AI/ML Classification to Identify Gene Networks Affected By Space Exposure in Mouse Liver, and 4) Using Neural Networks to Find DNA Damage Patterns in Immune Cells after Radiation. All programs leverage cloud-based NASA biological datasets. The curriculum we present will enable worldwide access to training in AI/ML and scientific analysis.

James Andrew Casaletto↗

Learning and discovering multiple solutions using physics-informed neural networks with random initialization and deep ensemble

In this work we explore the capability of physics-informed neural networks (PINNs) to discover multiple solutions. Many real-world phenomena governed by nonlinear differential equations (DEs), such as fluid flow, exhibit multiple solutions under the same conditions, yet capturing this solution multiplicity remains a significant challenge. A key difficulty lies in providing appropriate initial conditions or guesses, as widely used time-marching schemes and Newton’s method are highly sensitive to these choices when solving complex computational problems. While machine learning models, particularly PINNs, have shown promise in solving DEs, their ability to capture multiple solutions remains underexplored. In this work, we propose a simple and practical approach using PINNs to learn and discover multiple solutions. We first demonstrate that PINNs, when combined with random initialization and deep ensemble method—originally developed for uncertainty quantification—can effectively uncover multiple solutions to nonlinear ordinary and partial DEs. Although training large ensembles of PINNs may appear computationally demanding, this can be done efficiently using vectorization techniques supported by modern deep learning frameworks, allowing many networks to be trained simultaneously. Our approach highlights the critical role of initialization in shaping solution diversity, addressing an often-overlooked aspect of machine learning for scientific computing. Furthermore, we propose utilizing PINN-generated solutions as initial conditions or initial guesses for conventional numerical solvers to enhance accuracy and efficiency in capturing multiple solutions. Extensive numerical experiments, including the Allen–Cahn equation and cavity flow, where our approach successfully identifies both stable and unstable solutions, validate the effectiveness of our method. These findings establish a general and efficient framework for addressing solution multiplicity in nonlinear DEs.

97 MATHEMATICS AND COMPUTING↗

Secondary organic aerosols derived from intermediate-volatility n-alkanes adopt low-viscous phase state

Abstract. Secondary organic aerosol (SOA) derived from n-alkanes, as emitted from vehicles and volatile chemical products, is a major component of anthropogenic particulate matter, yet the chemical composition and phase state are poorly understood and thus poorly constrained in aerosol models. Here we provide a comprehensive analysis of n-alkane SOA by explicit gas-phase chemistry modeling, machine learning, and laboratory experiments to show that n-alkane SOA adopts low-viscous semi-solid or liquid states. Our study underlines the complex interplay of molecular composition and SOA viscosity: n-alkane SOA with a higher carbon number mostly consists of less functionalized first-generation products with lower viscosity, while the SOA with a lower carbon number contains more functionalized multigenerational products with higher viscosity. This study opens up a new avenue for analysis of SOA processes, and the results indicate few kinetic limitations of mass accommodation in SOA formation, supporting the application of equilibrium partitioning for simulating n-alkane SOA formation in large-scale atmospheric models.

54 ENVIRONMENTAL SCIENCES↗