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At least 217 records · Page 12

Dynamical Mass Measurements of Contaminated Galaxy Clusters Using Machine Learning

We study dynamical mass measurements of galaxy clusters contaminated by interlopers and show that a modern machine learning algorithm can predict masses by better than a factor of two compared to a standard scaling relation approach. We create two mock catalogs from Multidark's publicly available N-body MDPL1 simulation, one with perfect galaxy cluster membership information and the other where a simple cylindrical cut around the cluster center allows interlopers to contaminate the clusters. In the standard approach, we use a power-law scaling relation to infer cluster mass from galaxy line-of-sight (LOS) velocity dispersion. Assuming perfect membership knowledge, this unrealistic case produces a wide fractional mass error distribution, with a width of ${\rm{\Delta }}\epsilon \approx 0.87$. Interlopers introduce additional scatter, significantly widening the error distribution further (${\rm{\Delta }}\epsilon \approx 2.13$). We employ the support distribution machine (SDM) class of algorithms to learn from distributions of data to predict single values. Applied to distributions of galaxy observables such as LOS velocity and projected distance from the cluster center, SDM yields better than a factor-of-two improvement (${\rm{\Delta }}\epsilon \approx 0.67$) for the contaminated case. Remarkably, SDM applied to contaminated clusters is better able to recover masses than even the scaling relation approach applied to uncontaminated clusters. We show that the SDM method more accurately reproduces the cluster mass function, making it a valuable tool for employing cluster observations to evaluate cosmological models.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine Learning Guided Synthesis of Flash Graphene

Advances in nanoscience have enabled the synthesis of nanomaterials, such as graphene, from low-value or waste materials through flash Joule heating. Though this capability is promising, the complex and entangled variables that govern nanocrystal formation in the Joule heating process remain poorly understood. In this work, machine learning (ML) models are constructed to explore the factors that drive the transformation of amorphous carbon into graphene nanocrystals during flash Joule heating. An XGBoost regression model of crystallinity achieves an r 2 score of 0.8051 ± 0.054. Feature importance assays and decision trees extracted from these models reveal key considerations in the selection of starting materials and the role of stochastic current fluctuations in flash Joule heating synthesis. Furthermore, partial dependence analyses demonstrate the importance of charge and current density as predictors of crystallinity, implying a progression from reaction-limited to diffusion-limited kinetics as flash Joule heating parameters change. Finally, a practical application of the ML models is shown by using Bayesian meta-learning algorithms to automatically improve bulk crystallinity over many Joule heating reactions. Furthermore, these results illustrate the power of ML as a tool to analyze complex nanomanufacturing processes and enable the synthesis of 2D crystals with desirable properties by flash Joule heating.

01 COAL, LIGNITE, AND PEAT↗

Randomized Algorithms for Symmetric Nonnegative Matrix Factorization

Symmetric Nonnegative Matrix Factorization (SymNMF) is a technique in data analysis and machine learning that approximates a matrix with a product of a nonnegative, low-rank matrix and it transpose. To design faster and more scalable algorithms for SymNMF we develop two randomized algorithms for its computation. The first method uses randomized matrix sketching to compute an initial low-rank approximation to the input matrix and proceeds to uses this as a low-rank input to rapidly compute a SymNMF. The second methods uses randomized leverage score sampling to approximately solve constrained least squares problems. Many successful methods for SymNMF rely on (approximately) solving sequences of constrained least squares problems. Here, we prove theoretically that leverage score sampling can approximately solve constrained least squares problems to e-accuracy. Finally we demonstrate both methods work in practice by applying them to graph clustering tasks on large real world data sets. These experiments show that our methods approximately maintain solution quality and achieve significant speed ups for both large dense and large sparse problems.

97 MATHEMATICS AND COMPUTING↗

Correlating processing variables to material properties in recycled polypropylene: A data‐driven approach

Abstract Polypropylene (PP) is one of the most widely used plastics, yet its recycling remains limited, with less than 1% of solid waste PP being reprocessed. Mechanical recycling through extrusion is the most practical method, but inconsistent reprocessing conditions introduce variability in material properties. While temperature, screw speed, and residence time influence the thermomechanical stress applied during reprocessing, there are no standardized guidelines for optimizing these parameters. This study examines how these factors shape the properties of recycled PP, using conditions designed to mimic post‐industrial recycled (PIR) scrap. Residence time was measured using colorimetric tracking and correlated with molecular weight, viscosity, and mechanical properties over multiple extrusion cycles. Data‐driven modeling, including response surface methodology, support vector machines, and artificial neural networks, identified processing temperature as the dominant factor in material degradation, followed by residence time. Mechanical properties remained stable, while viscosity decreased predictably with increasing residence time. By linking reprocessing conditions to property evolution, this study provides a method to optimize processing parameters and reduce variability in recycled PP. These findings help manufacturers improve process control, making recycled PP more predictable for reuse in manufacturing. Highlights Study of PIR‐quality PP without additives or compatibilizers. Residence time analysis shows processing temperature drives PP property changes. Mark‐Houwink enables quick molecular weight checks for quality control. Models predict mechanical and rheological shifts in reprocessing. Optimized processing parameters minimize property degradation in recycling.

Estela‐García, John E. [Polymer Engineering Center↗

Machine-learning from Pseudomonas putida KT2440 transcriptomes reveals its transcriptional regulatory network

Bacterial gene expression is orchestrated by numerous transcription factors (TFs). Elucidating how gene expression is regulated is fundamental to understanding bacterial physiology and engineering it for practical use. In this study, a machine-learning approach was applied to uncover the genome-scale transcriptional regulatory network (TRN) in Pseudomonas putida KT2440, an important organism for bioproduction. We performed independent component analysis of a compendium of 321 high-quality gene expression profiles, which were previously published or newly generated in this study. We identified 84 groups of independently modulated genes (iModulons) that explain 75.7% of the total variance in the compendium. With these iModulons, we (i) expand our understanding of the regulatory functions of 39 iModulon associated TFs (e.g., HexR, Zur) by systematic comparison with 1993 previously reported TF-gene interactions; (ii) outline transcriptional changes after the transition from the exponential growth to stationary phases; (iii) capture group of genes required for utilizing diverse carbon sources and increased stationary response with slower growth rates; (iv) unveil multiple evolutionary strategies of transcriptome reallocation to achieve fast growth rates; and (v) define an osmotic stimulon, which includes the Type VI secretion system, as coordination of multiple iModulon activity changes. Taken together, this study provides the first quantitative genome-scale TRN for P. putida KT2440 and a basis for a comprehensive understanding of its complex transcriptome changes in a variety of physiological states.

09 BIOMASS FUELS↗

Agricultural practices influence soil microbiome assembly and interactions at different depths identified by machine learning

Agricultural practices affect soil microbes which are critical to soil health and sustainable agriculture. To understand prokaryotic and fungal assembly under agricultural practices, we use machine learning-based methods. We show that fertility source is the most pronounced factor for microbial assembly especially for fungi, and its effect decreases with soil depths. Fertility source also shapes microbial co-occurrence patterns revealed by machine learning, leading to fungi-dominated modules sensitive to fertility down to 30 cm depth. Tillage affects soil microbiomes at 0-20 cm depth, enhancing dispersal and stochastic processes but potentially jeopardizing microbial interactions. Cover crop effects are less pronounced and lack depth-dependent patterns. Machine learning reveals that the impact of agricultural practices on microbial communities is multifaceted and highlights the role of fertility source over the soil depth. Machine learning overcomes the linear limitations of traditional methods and offers enhanced insights into the mechanisms underlying microbial assembly and distributions in agriculture soils.

60 APPLIED LIFE SCIENCES↗

Nonnegative tensor decomposition with custom clustering for microphase separation of block copolymers

High–dimensional datasets are becoming ubiquitous in many applications and therefore unsupervised tensor methods to interrogate them are needed. Here, we report a new unsupervised machine learning (ML) approach (NTFk) based on nonnegative tensor factorization integrated with a custom k–means clustering. We demonstrate the ability of NTFk to extracting temporal and spatial features of phase separation of copolymers as they are modeled by self–consistent field theory. Microphase separation of block copolymers has been extensively studied both experimentally and theoretically. However, the interpretation of computer simulations and/or experimental data, representing temporal and spatial changes of molecular species concentration is still a challenging task. Thus, extracting the phase diagram from simulations or experimental data as well as the interpretation of data requires discernment of the model/experimental parameters (such as, temperature, concentrations, the number of molecular species and the interaction between species) impact on the microphase separation process. An attractive and unique aspect of the introduced ML method is that it ensures the nonnegativity of the extracted latent features. Nonnegativity is an essential constraint needed to obtain interpretable and sparse latent features that are parts–based representation of the data. The custom clustering in NTFk serves to estimate the number of latent features in the data.

97 MATHEMATICS AND COMPUTING↗

RPC based tracking system at CERN GIF++ facility

With the HL-LHC upgrade of the LHC machine, an increase of the instantaneous luminosity by a factor of five is expected and the current detection systems need to be validated for such working conditions to ensure stable data taking. At the CERN Gamma Irradiation Facility (GIF++) many muon detectors undergo such studies, but the high gamma background can pose a challenge to the muon trigger system which is exposed to many fake hits from the gamma background. A tracking system using RPCs is implemented to clean the fake hits, taking profit of the high muon efficiency of these chambers. This work will present the tracking system configuration, used detector analysis algorithm and results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Universal Nuclear Accident Dosimeter

The Lawrence Livermore National Laboratory (LLNL) Universal Nuclear Accident Dosimetry (UNAD) project is a four-year initiative aimed at advancing nuclear accident dosimetry methods. This article presents an overview of the research, key findings, and the progress made throughout the project. The primary goals included a background into the history of nuclear accident dosimetry, consolidating current dosimetry techniques within the NNSA/DOE complex, fostering collaboration among subject matter experts, and exploring novel technologies for potential implementation. The technical focus centered on investigating new and novel technologies, instrumentation methods, and analysis methods to develop recommendations for a potential nuclear accident dosimeter (NAD) to be universally deployed through the DOE complex. A multilaboratory and multinational Usergroup was established, conducting periodic meetings to facilitate knowledge exchange. The UNAD team has participated in two international nuclear accident dosimetry intercomparison exercises and one characterization exercise, where the existing LLNL NAD and a prototype alanine electron paramagnetic dosimeter NAD were deployed. Ongoing improvements are being made to the prototype NAD based on results from the exercises, laboratory studies, and collaboration with other laboratories. A machine learning algorithm to optimize the geometry and conversion factors of the current LLNL NAD is being implemented, and the resulting design will be tested in the next exercise. In conclusion, key lessons learned and future directions for the project are discussed.

Electron paramagnetic resonance spectroscopy↗

Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning

When high-energy-density materials are subjected to thermal or mechanical insults at extreme conditions (shock loading), a coupled response between the thermo-mechanical and chemical behaviors is systematically induced. Herein we develop a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) at the mesoscopic scale, where the chemical behavior is determined by underlying microscopic reactive simulations. The slow carbon cluster formation is not discussed in the present work. All-atom reactive molecular dynamics (MD) simulations are performed with the ReaxFF potential, and a reduced-order chemical kinetics model for TATB is fitted to isothermal and adiabatic simulations of single crystal chemical decomposition. Unsupervised machine learning techniques based on non-negative matrix factorization are applied to MD trajectories to model the decomposition kinetics of TATB in terms of a four-component model. The associated heats of reaction are fit to the temperature evolution from adiabatic decomposition trajectories. Using a chemical species analysis, we show that non-negative matrix factorization captures the main chemical decomposition steps of TATB and provides an accurate estimation of their evolution with temperature. The final analytical formulation, coupled to a diffusion term, is incorporated into a continuum formalism, and simulation results are compared one-to-one against MD simulations of 1D reaction propagation along different crystallographic directions and with different initial temperatures. A good agreement is found for both the temporal and spatial evolution of the temperature field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Unsupervised Clustering of Microseismic Events and Focal Mechanism Analysis at the CO 2 Injection Site in Decatur, Illinois

Characterization of induced microseismicity at a carbon dioxide (CO 2 ) storage site is critical for preserving reservoir integrity and mitigating seismic hazards. We apply a multilevel machine learning (ML) approach that combines the nonnegative matrix factorization and hidden Markov model to extract spectral representations of microseismic events and cluster them to identify seismic patterns at the Illinois Basin-Decatur Project. Unlike traditional waveform correlation methods, this approach leverages spectral characteristics of first arrivals to improve event classification and detect previously undetected planes of weakness. By integrating ML-based clustering with focal mechanism analysis, we resolve small-scale fault structures that are below the detection limits of conventional seismic imaging. Our findings reveal temporal bursts of microseismicity associated with brittle failure, providing insights into the spatio-temporal evolution of fault reactivation during CO 2 injection. This approach enhances seismic monitoring capabilities at CO 2 injection sites by improving fault characterization beyond the resolution of standard geophysical surveys.

Willis, Rachel Marie [Sandia National Laboratories↗

A multi-scale pipeline linking drug transcriptomics with pharmacokinetics predicts in vivo interactions of tuberculosis drugs

Tuberculosis (TB) is the deadliest infectious disease worldwide. The design of new treatments for TB is hindered by the large number of candidate drugs, drug combinations, dosing choices, and complex pharmaco-kinetics/dynamics (PK/PD). Here we study the interplay of these factors in designing combination therapies by linking a machine-learning model, INDIGO-MTB, which predicts in vitro drug interactions using drug transcriptomics, with a multi-scale model of drug PK/PD and pathogen-immune interactions called GranSim. We calculate an in vivo drug interaction score (iDIS) from dynamics of drug diffusion, spatial distribution, and activity within lesions against various pathogen sub-populations. The iDIS of drug regimens evaluated against non-replicating bacteria significantly correlates with efficacy metrics from clinical trials. Our approach identifies mechanisms that can amplify synergistic or mitigate antagonistic drug interactions in vivo by modulating the relative distribution of drugs. Our mechanistic framework enables efficient evaluation of in vivo drug interactions and optimization of combination therapies.

59 BASIC BIOLOGICAL SCIENCES↗

Multi-mode technique for the determination of the biaxial Y{sub 2}SiO{sub 5} permittivity tensor from 300 to 6 K

The Y{sub 2}SiO{sub 5} (YSO) crystal is a dielectric material with biaxial anisotropy with known values of refractive index at optical frequencies. It is a well-known rare-earth (RE) host material for optical research and more recently has shown promising performance for quantum-engineered devices. In this paper, we report the first microwave characterization of the real permittivity tensor of a bulk YSO sample, as well as an investigation of the temperature dependence of the tensor components from 296 K down to 6 K. Estimated uncertainties were below 0.26%, limited by the precision of machining the cylindrical dielectric. Also, the electrical Q-factors of a few electromagnetic modes were recorded as a way to provide some information about the crystal losses over the temperature range. To solve the tensor components necessary for a biaxial crystal, we developed the multi-mode technique, which uses simultaneous measurement of low order whispering gallery modes. Knowledge of the permittivity tensor offers important data, essential for the design of technologies involving YSO, such as microwave coupling to electron and hyperfine transitions in RE doped samples at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SU-F-T-367: Using PRIMO, a PENELOPE-Based Software, to Improve the Small Field Dosimetry of Linear Accelerators

Purpose: To calculate output correction factors for Varian Clinac 2100iX beams for seven small field detectors and use the values to determine the small field output factors for the linacs at Karolinska university hospital. Methods: Phase space files (psf) for square fields between 0.25cm and 10cm were calculated using the PENELOPE-based PRIMO software. The linac MC-model was tuned by comparing PRIMO-estimated and experimentally determined depth doses and lateral dose-profiles for 40cmx40cm fields. The calculated psf were used as radiation sources to calculate the correction factors of IBA and PTW detectors with the code penEasy/PENELOPE. Results: The optimal tuning parameters of the MClinac model in PRIMO were 5.4 MeV incident electron energy and zero energy spread, focal spot size and beam divergence. Correction factors obtained for the liquid ion chamber (PTW-T31018) are within 1% down to 0.5 cm fields. For unshielded diodes (IBA-EFD, IBA-SFD, PTW-T60017 and PTW-T60018) the corrections are up to 2% at intermediate fields (>1cm side), becoming down to −11% for fields smaller than 1cm. The shielded diode (IBA-PFD and PTW-T60016) corrections vary with field size from 0 to −4%. Volume averaging effects are found for most detectors in the presence of 0.25cm fields. Conclusion: Good agreement was found between correction factors based on PRIMO-generated psf and those from other publications. The calculated factors will be implemented in output factor measurements (using several detectors) in the clinic. PRIMO is a userfriendly general code capable of generating small field psf and can be used without having to code own linac geometries. It can therefore be used to improve the clinical dosimetry, especially in the commissioning of linear accelerators. Important dosimetry data, such as dose-profiles and output factors can be determined more accurately for a specific machine, geometry and setup by using PRIMO and having a MC-model of the detector used.

43 PARTICLE ACCELERATORS↗

SU-E-T-554: Comparison of Electron Disequilibrium Factor in External Photon Beams for Different Models of Linear Accelerators

Purpose: The dose in the buildup region of a photon beam is usually determined by the transport of the primary secondary electrons and the contaminating electrons from accelerator head. This can be quantified by the electron disequilibrium factor, E, defined as the ratio between total dose and equilibrium dose (proportional to total kerma), E = 1 in regions beyond buildup region. Ecan be different among accelerators of different models and/or manufactures of the same machine. This study compares E in photon beams from different machine models/ Methods: Photon beam data such as fractional depth dose curve (FDD) and phantom scatter factors as a function of field size and phantom depth were measured for different Linac machines. E was extrapolated from these fractional depth dose data while taking into account inverse-square law. The ranges of secondary electron were chosen as 3 and 6 cm for 6 and 15 MV photon beams, respectively. The field sizes range from 2x2 to 40x40 cm{sup 2}. Results: The comparison indicates the standard deviations of electron contamination among different machines are about 2.4 - 3.3% at 5 mm depth for 6 MV and 1.2 - 3.9% at 1 cm depth for 15 MV for the same field size. The corresponding maximum deviations are 3.0 - 4.6% and 2 - 4% for 6 and 15 MV, respectively. Both standard and maximum deviations are independent of field sizes in the buildup region for 6 MV photons, and slightly decreasing with increasing field size at depths up to 1 cm for 15 MV photons. Conclusion: The deviations of electron disequilibrium factor for all studied Linacs are less than 3% beyond the depth of 0.5 cm for the photon beams for the full range of field sizes (2-40 cm) so long as they are from the same manufacturer.

07 ISOTOPE AND RADIATION SOURCES↗

A Methodology for Evaluating Operator Usage of Machine Learning Recommendations for Power Grid Contingency Analysis

This work presents the application of a methodology to measure domain expert trust and workload, elicit feedback, and understand the technological usability and impact when a machine learning assistant is introduced into contingency analysis for real-time power grid simulation. The goal of this framework is to rapidly collect and analyze a broad variety of human factors data in order to accelerate the development and evaluation loop for deploying machine learning applications. We describe our methodology and analysis, and we discuss insights gained from a pilot participant about the current usability state of an early technology readiness level (TRL) artificial neural network (ANN) recommender.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Exploration of Electrochemical Reactions at Organic–Inorganic Halide Perovskite Interfaces via Machine Learning in In Situ Time-of-Flight Secondary Ion Mass Spectrometry

The instability of hybrid organic–inorganic perovskite (HOIP) devices is one of the significant challenges preventing commercialization. Exploring these phenomena is severely limited by the complexity of the intrinsic electrochemistry of HOIPs, the presence of multiple volatile and mobile ionic species, and the possible role of environmentally induced reactions at surfaces and triple-phase junctions. Here, in situ studies of the electrochemistry of methylammonium lead bromide perovskite with the Au electrode interface are reported via light- and voltage-dependent time-of-flight secondary ion mass spectrometry (ToF-SIMS) imaging of lateral perovskite heterostructures. While ToF-SIMS allows for the visualization of the chemical composition along the surface and its evolution with light and electrical bias, the interpretation of the multidimensional data obtained is often limited due to strong correlations between chemical signatures and the need to track multiple peaks at once. Here, a machine learning workflow combining the Hough transform and non-negative matrix factorization and no-negative tensor decomposition is developed to avoid this limitation and extract salient features of associated chemical changes and to separate the light- and voltage-dependent dynamics. Finally, combining these in situ characterizations and the machine learning workflow provides comprehensive information on the chemical nature of moving species, ion accumulation, and interfacial electrochemical reactions in HOIP devices.

36 MATERIALS SCIENCE↗

Machine learning to discover mineral trapping signatures due to CO 2 injection

Mineral trapping is pursued as a geological CO 2 sequestration (GCS) mechanism because it permanently stores CO 2 in solid phases or minerals. However, CO 2 mineral-trapping mechanisms are poorly understood due to (1) lack of sufficient field and laboratory data characterizing these complex processes, and (2) challenges to develop site-specific reactive-transport models coupling fluid flow and geochemical reactions occurring at various temporal (from milliseconds to years) and spatial (from pore (millimeters) to field (kilometers)) scales. Reactive transport with additional complexities such as heterogeneity can make the simulation outputs even more difficult to interpret because of complex nonlinearity and multi-scale interdependencies. Furthermore, the values of model outputs such as concentrations can vary by several orders of magnitude, making it harder to correlate and characterize the impact of the variables via traditional data interpretation techniques such as exploratory data analyses. Recently, machine learning (ML) has shown promise in feature discovery and in highlighting hidden mechanisms that cannot be obtained by existing data-analytics and statistical methods. In this study, we applied an unsupervised ML approach, non-negative matrix factorization with custom -means clustering (NMF) to the data generated by reactive-transport simulations of GCS. The reactive-transport data consisted of 19 attributes, including four physio-chemical variables (pH, porosity, aqueous CO 2 , and sequestered CO 2 ), six chemical species (K + , Na + , HCO, Ca 2+ , Mg 2+ , Fe 2+ ), and four carbonate minerals (calcite, dolomite, siderite, and ankerite), a feldspar mineral (albite), and four clay minerals (illite, clinochlore, kaolinite, and smectite) over a period of 200 years of simulation time. Furthermore, the simulation data used was for Morrow B sandstone at the Farnsworth hydrocarbon unit in Texas. Data are sampled at two locations within the model domain: (1) at the injection well and (2) 200 m west of the injection well. The injection was performed for a period of 10 years. Using NMF, we estimated the temporal interdependencies among the 19 attributes over a span of 200 years. We found that NMF was able to identify four reaction stages and their dominant attributes; these cannot be directly discerned through traditional visualization (e.g., line plots, Pareto analysis, Glyph-based visualization methods) or exploratory data analysis tools of the simulation data. The four stages were: reactions in the injection phase followed by short-, mid-, and long-term reactions. The NMF analysis also revealed that 10 among the 19 attributes are dominant. These dominant attributes for mineral trapping include calcite, dolomite at injection well, siderite at 200 m away from the injection well, clinochlore, kaolinite, Na + , K + , Ca 2+ , Mg 2+ , pH, and aqeuous CO 2 . Finally, at late times (65–200 years), our results showed that calcite plays a major role in mineral trapping with insignificant contribution from siderite, ankerite, and clay minerals. These findings make the proposed unsupervised ML-model attractive for reactive-transport sensing towards real-time GCS monitoring.

54 ENVIRONMENTAL SCIENCES↗