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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials. We highlight a misalignment between commonly used regression metrics and more task-relevant classification metrics for materials discovery. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV per atom above the convex hull. The benchmark results demonstrate that universal interatomic potentials have advanced sufficiently to effectively and cheaply pre-screen thermodynamic stable hypothetical materials in future expansions of high-throughput materials databases.

Riebesell, Janosh↗
DOE OSTI2026

Customized Bayesian optimization for efficient beam tuning at the facility for rare isotope beams

Bayesian optimization (BO) has recently emerged as a powerful approach for on-line beam tuning, and it is rapidly gaining adoption across accelerator facilities due to its flexibility and efficiency in handling complex optimization tasks. At the Facility for Rare Isotope Beams, rapid and reliable tuning is essential to support the delivery of diverse ion species. To improve the practicality of BO in this setting, we implemented several enhancements, including scalarized composite objective construction for multicriteria optimization, asynchronous evaluation for better resource utilization, prior-mean-assisted optimization to accelerate convergence, and a local search strategy for rapid completion of the task. We present the details of these methods, discuss challenges-encountered, and share our experience applying them to specific beam-tuning tasks.

Accelerators & storage rings↗
DOE OSTI2020

Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

Process optimization of photovoltaic devices is a time-intensive, trial-and-error endeavor, which lacks full transparency of the underlying physics and relies on user-imposed constraints that may or may not lead to a global optimum. Herein, we demonstrate that embedding physics domain knowledge into a Bayesian network enables an optimization approach for gallium arsenide (GaAs) solar cells that identifies the root cause(s) of underperformance with layer-by-layer resolution and reveals alternative optimal process windows beyond traditional black-box optimization. Our Bayesian network approach links a key GaAs process variable (growth temperature) to material descriptors (bulk and interface properties, e.g., bulk lifetime, doping, and surface recombination) and device performance parameters (e.g., cell efficiency). For this purpose, we combine a Bayesian inference framework with a neural network surrogate device-physics model that is 100× faster than numerical solvers. With the trained surrogate model and only a small number of experimental samples, our approach reduces significantly the time-consuming intervention and characterization required by the experimentalist. As a demonstration of our method, in only five metal organic chemical vapor depositions, we identify a superior growth temperature profile for the window, bulk, and back surface field layer of a GaAs solar cell, without any secondary measurements, and demonstrate a 6.5% relative AM1.5G efficiency improvement above traditional grid search methods.

14 SOLAR ENERGY↗
DOE OSTI2021

Adaptive hyperparameter updating for training restricted Boltzmann machines on quantum annealers

Restricted Boltzmann Machines (RBMs) have been proposed for developing neural networks for a variety of unsupervised machine learning applications such as image recognition, drug discovery, and materials design. The Boltzmann probability distribution is used as a model to identify network parameters by optimizing the likelihood of predicting an output given hidden states trained on available data. Training such networks often requires sampling over a large probability space that must be approximated during gradient based optimization. Quantum annealing has been proposed as a means to search this space more efficiently which has been experimentally investigated on D-Wave hardware. D-Wave implementation requires selection of an effective inverse temperature or hyperparameter (β) within the Boltzmann distribution which can strongly influence optimization. Here, we show how this parameter can be estimated as a hyperparameter applied to D-Wave hardware during neural network training by maximizing the likelihood or minimizing the Shannon entropy. We find both methods improve training RBMs based upon D-Wave hardware experimental validation on an image recognition problem. Neural network image reconstruction errors are evaluated using Bayesian uncertainty analysis which illustrate more than an order magnitude lower image reconstruction error using the maximum likelihood over manually optimizing the hyperparameter. The maximum likelihood method is also shown to out-perform minimizing the Shannon entropy for image reconstruction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The cosmic waltz of Coma Berenices and Latyshev 2 (Group X)

Context. Open clusters (OCs) are fundamental benchmarks where theories of star formation and stellar evolution can be tested and validated. Coma Berenices (Coma Ber) and Latyshev 2 (Group X) are the second and third OCs closest to the Sun, making them excellent targets to search for low-mass stars and ultra-cool dwarfs. In addition, this pair will experience a flyby in 10–16 Myr, making it a benchmark to test pair interactions of OCs. Aims. We aim to analyse the membership, luminosity, mass, phase-space (i.e. positions and velocities), and energy distributions for Coma Ber and Latyshev 2 and test the hypothesis of the mixing of their populations at the encounter time. Methods. We developed a new phase-space membership methodology and applied it to Gaia data. With the recovered members, we inferred the phase-space, luminosity, and mass distributions using publicly available Bayesian inference codes. Then, with a publicly available orbit integration code and members’ positions and velocities, we integrated their orbits 20 Myr into the future. Results. In Coma Ber, we identified 302 candidate members distributed in the core and tidal tails. The tails are dynamically cold and asymmetrically populated. The stellar system called Group X is made of two structures: the disrupted OC Latyshev 2 (186 candidate members) and a loose stellar association called Mecayotl 1 (146 candidate members), and both of them will fly by Coma Ber in 11.3 ± 0.5 Myr and 14.0 ± 0.6 Myr, respectively, and each other in 8.1 ± 1.3 Myr. Conclusions. We study the dynamical properties of the core and tails of Coma Ber and also confirm the existence of the OC Latyshev 2 and its neighbour stellar association Mecayotl 1. Although these three systems will experience encounters, we find no evidence supporting the mixing of their populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Identification of a new circulating recombinant form of human immunodeficiency virus type 1, CRF124_cpx involving subtypes A, G, H, and CRF27_cpx in Angola

Angola, located in Central Africa, has around 320,000 (270,000–380,000) people living with human immunodeficiency virus (HIV)/AIDS, equivalent to 1% of the country’s population at the end of 2021. A previous study conducted in 2012, using Angolan samples collected between 2008 and 2010 revealed a high prevalence of HIV-1 recombinants, around 42% of sequences, with 21% showing the same UH profile in partial pol region which were grouped into a monophyletic cluster with high bootstrap support. Thus, the objective of the present work was to obtain complete genomes of those sequences and characterize them, aiming at a description of a new circulating recombinant form (CRF). Whole blood from nine HIV-1 UH pol -infected individuals had their genomic DNA extracted, and nested PCR was used to amplify seven overlapping fragments targeting the full-length HIV-1 genome. The final classification was based on maximum likelihood trees, and recombination analyses were performed using a bootscan from the Simplot program. BLAST and Los Alamos Database inspections were used to search other similar H-like pol sequences. Complete genome amplification was possible for three samples, partial genomes were obtained for the other three, and only pol was available for the remaining three sequences. Bootscan analysis of the two whole-genome and three partial genome sequences retrieved from people living with HIV/AIDS (PLHIVA) without epidemiological linkage showed the same complex recombination profile involving HIV-1 subtypes A/G/H/CRF27_cpx, with a total of six recombinant breakpoints, aiming to classify a new HIV-1 CRF124_cpx. We found no other full-length HIV-1 genomes with the same mosaic profile; however, we identified 33 partial pol sequences, mainly sampled from Angola between 2001 to 2019, with the same H-like profile. Bayesian analysis of H and H-like pol sequences indicates that CRF124_cpx probably originated in Angola at mid-1970s, indicating that this CRF has been circulating in the country for a long time. In summary, our study describes a new CRF circulating principally in Angola and highlights the importance of continuing molecular surveillance studies, especially in countries with high molecular diversity of HIV.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Search for neutrinoless β-plus-EC decay of 120 Te with CUORE

The Cryogenic Underground Observatory for Rare Events (CUORE) is a large-scale cryogenic experiment searching for neutrinoless double-beta decay (0νββ) in 130 Te. The CUORE detector is made of natural tellurium, providing the possibility of rare event searches on isotopes other than 130 Te. In this work we describe a search for neutrinoless positron-emitting electron capture (β + EC ) decay in 120 Te with a total TeO 2 exposure of 355.7 kg yr, corresponding to 0.2405 kg yr of 120 Te. Albeit 0νββ with two final-state electrons represents the most promising channel, the emission of a positron and two 511-keV γ 's make 0νβ + EC decay signature extremely clear. To fully exploit the potential offered by the detector modularity we include events with different topology and perform a simultaneous fit of five selected signal signatures. Using blinded data we extract a median exclusion sensitivity of 3.4 × 10 22 yr at 90% credibility interval (C.I.). After unblinding we find no evidence of 0νβ + EC signal and set a 90% C.I. Bayesian lower limit of 2.9 × 10 22 yr on 120 Te half-life. This result improves by an order of magnitude the existing limit from the combined analysis of CUORE-0 and Cuoricino.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Robustness of Deep Learning Classification to Adversarial Input on GPUs: Asynchronous Parallel Accumulation Is a Source of Vulnerability

The ability of machine learning (ML) classification models to resist small, targeted input perturbations—known as adversarial attacks—is a key measure of their safety and reliability. We show that floating-point non associativity (FPNA) coupled with asynchronous parallel programming on GPUs is sufficient to result in misclassification, without any perturbation to the input. Additionally, we show that this misclassification is particularly significant for inputs close to the decision boundary and that standard adversarial robustness results may be overestimated up to 4.6 when not considering machine-level details. We first study a linear classifier, before focusing on standard Graph Neural Network (GNN) architectures and datasets used in robustness assessments. We develop a novel black-box attack using Bayesian optimization to discover external workloads that can change the instruction scheduling which bias the output of reductions on GPUs and reliably lead to misclassification. Motivated by these results, we present a new learnable permutation (LP) gradient-based approach to learning floating-point operation orderings that lead to misclassifications. The LP approach provides a worst-case estimate in a computationally efficient manner, avoiding the need to run identical experiments tens of thousands of times over a potentially large set of possible GPU states or architectures. Finally, using instrumentation-based testing, we investigate parallel reduction ordering across different GPU architectures under external background workloads, when utilizing multi-GPU virtualization, and when applying power capping. Our results demonstrate that parallel reduction ordering varies significantly across architectures under the first two conditions, substantially increasing the search space required to fully test the effects of this parallel scheduler-based vulnerability. These results and the methods developed here can help to include machine-level considerations into adversarial robustness assessments, which can make a difference in safety and mission critical applications.

Shanmugavelu, Sanjif [Maxeler Technologies, a Groq↗
DOE OSTI2023

Identifying native point defect configurations in α-alumina

Intimately intertwined atomic and electronic structures of point defects govern diffusion-limited corrosion and underpin the operation of optoelectronic devices. For some materials, complex energy landscapes containing metastable defect configurations challenge first-principles modeling efforts. Here, we thoroughly reevaluate native point defect geometries for the illustrative case of α-Al 2 O 3 by comparing three methods for sampling candidate geometries in density functional theory calculations: displacing atoms near a naively placed defect, initializing interstitials at high-symmetry points of a Voronoi decomposition, and Bayesian optimization. We find symmetry-breaking distortions for oxygen vacancies in some charge states, and we identify several distinct oxygen split-interstitial geometries that help explain literature discrepancies involving this defect. We also report a surprising and, to our knowledge, previously unknown trigonal geometry favored by aluminum interstitials in some charge states. Importantly, these new configurations may have transformative impacts on our understanding of defect migration pathways in aluminum-oxide scales protecting metal alloys from corrosion. Overall, the Voronoi scheme appears most effective for sampling candidate interstitial sites because it always succeeded in finding the lowest-energy geometry identified in this study, although no approach found every metastable configuration. Finally, we show that the position of defect levels within the band gap can depend strongly on the defect geometry, underscoring the need to conduct careful searches for ground-state geometries in defect calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The discovery of a radio galaxy of at least 5 Mpc

Context. Giant radio galaxies (GRGs, or colloquially ‘giants’) are the Universe’s largest structures generated by individual galaxies. They comprise synchrotron-radiating active galactic nucleus ejecta and attain cosmological (megaparsec-scale) lengths. However, the main mechanisms that drive their exceptional growth remain poorly understood. Aims. To deduce the main mechanisms that drive a phenomenon, it is usually instructive to study extreme examples. If there exist host galaxy characteristics that are an important cause for GRG growth, then the hosts of the largest GRGs are likely to possess them. Similarly, if there exist particular large-scale environments that are highly conducive to GRG growth, then the largest GRGs are likely to reside in them. For these reasons, we aim to perform a case study of the largest GRG available. Methods. We reprocessed the LOFAR Two-Metre Sky Survey DR2 by subtracting compact sources and performing multi-scale CLEAN de-convolutions at 60" and 90" resolution. The resulting images constitute the most sensitive survey yet for radio galaxy lobes, whose diffuse nature and steep synchrotron spectra have allowed them to evade previous detection attempts at higher resolution and shorter wavelengths. We visually searched these images for GRGs. Results. We have discovered Alcyoneus, a low-excitation radio galaxy with a projected proper length l p = 4.99 ± 0.04 Mpc. Both its jets and lobes are detected at very high significance, and the SDSS-based identification of the host, at spectroscopic redshift z spec = 0.24674 ± 6 × 10 -5 , is unambiguous. The total luminosity density at ν = 144 MHz is L ν = 8 ± 1 × 10 25 W Hz -1 , which is below average, though near median (percentile 45 ± 3%) for GRGs. The host is an elliptical galaxy with a stellar mass M* = 2.4 ± 0.4 × 10 11 M ⊙ and a super-massive black hole mass M• = 4 ± 2 × 10 8 M ⊙ , both of which tend towards the lower end of their respective GRG distributions (percentiles 25 ± 9% and 23 ± 11%). The host resides in a filament of the Cosmic Web. Through a new Bayesian model for radio galaxy lobes in three dimensions, we estimate the pressures in the megaparsec-cubed-scale northern and southern lobes to be P min,1 = 4.8 ± 0.3 × 10 -16 Pa and P min,2 = 4.9 ± 0.6 × 10 -16 Pa, respectively. The corresponding magnetic field strengths are B min,1 = 46 ± 1 pT and B min,2 = 46 ± 3 pT. Conclusions. We have discovered what is in projection the largest known structure made by a single galaxy – a GRG with a projected proper length l p = 4.99 ± 0.04 Mpc. The true proper length is at least l min = 5.04 ± 0.05 Mpc. Beyond geometry, Alcyoneus and its host are suspiciously ordinary: the total low-frequency luminosity density, stellar mass, and super-massive black hole mass are all lower than, though similar to, those of the medial GRG. Thus, very massive galaxies or central black holes are not necessary to grow large giants, and, if the observed state is representative of the source over its lifetime, neither is high radio power. A low-density environment remains a possible explanation. The source resides in a filament of the Cosmic Web, with which it might have significant thermodynamic interaction. The pressures in the lobes are the lowest hitherto found, and Alcyoneus therefore represents the most promising radio galaxy yet to probe the warm–hot inter-galactic medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Earthquake Phase Association Using a Bayesian Gaussian Mixture Model

Earthquake phase association algorithms aggregate picked seismic phases from a network of seismometers into individual seismic events and play an important role in earthquake monitoring and research. Dense seismic networks and improved phase picking methods produce massive seismic phase datasets, particularly for earthquake swarms and aftershocks occurring closely in time and space, making phase association a challenging problem. Here, we present a new association method, the Gaussian Mixture Model Association (GaMMA), that combines the Gaussian mixture model with earthquake location, origin time, and magnitude estimation. We treat earthquake phase association as an unsupervised clustering problem in a probabilistic framework, where each earthquake corresponds to a cluster of P and S phases with a hyperbolic moveout of arrival times and a decay of amplitude with distance. We use the multivariate Gaussian distribution to model the collection of phase picks of an event; and the mean of the multivariate Gaussian distribution is given by the predicted arrival time and amplitude from the causative event. We carry out the pick assignment to each earthquake and determine earthquake source parameters (i.e., earthquake location, origin time, and magnitude) under the maximum likelihood criterion using the Expectation-Maximization algorithm. The GaMMA method does not require typical association steps of other algorithms, such as grid-search or supervised training. The results for both synthetic tests and for the 2019 Ridgecrest earthquake sequence show that GaMMA effectively associates phases from a temporally and spatially dense earthquake sequence while producing useful estimates of earthquake location and magnitude.

58 GEOSCIENCES↗
DOE OSTI2025

Using Machine Learning to Generate a GISS ModelE Calibrated Physics Ensemble (CPE)

A neural network (NN) surrogate of the NASA GISS ModelE atmosphere (version E3) is trained on a perturbed parameter ensemble (PPE) spanning 45 physics parameters and 36 outputs. The NN is leveraged in a Markov Chain Monte Carlo (MCMC) Bayesian parameter inference framework to generate a second posterior constrained ensemble coined a “calibrated physics ensemble,” or CPE. The CPE members are characterized by diverse parameter combinations and are, by definition, close to top-of-atmosphere radiative balance, and must broadly agree with numerous hydrologic, energy cycle and radiative forcing metrics simultaneously. Global observations of numerous cloud, environment, and radiation properties (provided by global satellite products) are crucial for CPE generation. The inference framework explicitly accounts for discrepancies (or biases) in satellite products during CPE generation. We demonstrate that product discrepancies strongly impact calibration of important model parameter settings (e.g., convective plume entrainment rates; fall speed for cloud ice). Structural improvements new to E3 are retained across CPE members (e.g., stratocumulus simulation). Notably, the framework improved the simulation of shallow cumulus and Amazon rainfall while not degrading radiation fields, an upgrade that neither default parameters nor Latin Hypercube parameter searching achieved. Analyses of the initial PPE suggested several parameters were unimportant for output variation. However, many “unimportant” parameters were needed for CPE generation, a result that brings to the forefront how parameter importance should be determined in PPEs. From the CPE, two diverse 45-dimensional parameter configurations are retained to generate radiatively-balanced, auto-tuned atmospheres that were used in two E3 submissions to CMIP6.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Limiting masses and radii of neutron stars and their implications

We combine the equation of state of dense matter up to twice nuclear saturation density 𝑛 sat obtained using chiral effective field theory (𝜒⁢EFT) and recent observations of neutron stars to gain insights about the high-density matter encountered in their cores. A key element in our study is the recent Bayesian analysis of correlated EFT truncation errors based on order-by-order calculations up to next-to-next-to-next-to-leading order in the 𝜒⁢EFT expansion. We refine the bounds on the maximum mass imposed by causality at high densities and provide stringent limits on the maximum and minimum radii of ∼1.4M ⊙ and ∼2.0M ⊙ stars. Including 𝜒⁢EFT predictions from 𝑛sat to 2𝑛 sat reduces the permitted ranges of the radius of a ~1.4M ⊙ star, 𝑅 1.4 , by ∼3.5km. If observations indicate 𝑅 1.4 < 11.2km, then our study implies that either the squared speed of sound 𝑐$^{2}_{𝑠}$ > 1/2 for densities above 2𝑛 sat or that 𝜒⁢EFT breaks down below 2𝑛 sat . Here, we also comment on the nature of the secondary compact object in GW190814 with mass ≃ 2.6M ⊙ and discuss the implications of massive neutron stars > 2.1⁢M ⊙ ⁡(2.6M ⊙ ) in future radio and gravitational-wave searches. Some form of strongly interacting matter with 𝑐$^{2}_{𝑠}$ > 0.35⁢(0.55) must be realized in the cores of such massive neutron stars. In the absence of phase transitions below 2𝑛 sat , the small tidal deformability inferred from GW170817 lends support for the relatively small pressure predicted by 𝜒⁢EFT for the baryon density 𝑛 B in the range 1–2𝑛 sat . Together they imply that the rapid stiffening required to support a high maximum mass should occur only when 𝑛 B ≳ 1.5–1.8 𝑛 sat .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Adaptive learning-driven high-throughput synthesis of oxygen reduction reaction Fe–N–C electrocatalysts

Reducing human reliance on inefficient energy systems and fossil fuels has become more urgent due to the consequences of global climate change. However, traditional trial-and-error approaches have hampered our ability to accelerate the discovery and implementation of functional materials for efficient energy conversion devices, such as polymer electrolyte fuel cells (PEFCs). To address this, we develop an adaptive learning framework that integrates machine learning and state-of-the-art capabilities in high-throughput synthesis to achieve expedited optimization of iron-nitrogen-carbon PEFC oxygen reduction reaction (ORR) electrocatalysts. We use statistical inference, uncertainty quantification, and global optimization to build a computational design-of-experiment tool that identifies the optimum compositions to be investigated next to reduce the demands placed on experimental materials discovery. We benchmark the ability of the proposed strategy to discover optimum catalyst synthesis conditions in a six-dimensional search space when starting with a thirty-six-sample database. By following the adaptive learning strategy, we synthesize fourteen new catalysts from approximately ten billion unique compositions and discover four catalysts that outperform all original samples. The best machine learning-optimized catalyst is 33% more active than the highest-performing one in the initial database, showing an ORR activity seven times larger than those typically reported for the same class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ARES I: WASP-76 b, A Tale of Two HST Spectra

We analyze the transmission and emission spectra of the ultra-hot Jupiter WASP-76 b, observed with the G141 grism of the Hubble Space Telescope’s (HST) Wide Field Camera 3 (WFC3). We reduce and fit the raw data for each observation using the open-source software Iraclis before performing a fully Bayesian retrieval using the publicly available analysis suite TauREx 3. Previous studies of the WFC3 transmission spectra of WASP-76 b found hints of titanium oxide (TiO) and vanadium oxide (VO) or non-gray clouds. Accounting for a fainter stellar companion to WASP-76, we reanalyze this data and show that removing the effects of this background star changes the slope of the spectrum, resulting in these visible absorbers no longer being detected, eliminating the need for a non-gray cloud model to adequately fit the data but maintaining the strong water feature previously seen. However, our analysis of the emission spectrum suggests the presence of TiO and an atmospheric thermal inversion, along with a significant amount of water. Given the brightness of the host star and the size of the atmospheric features, WASP-76 b is an excellent target for further characterization with HST, or with future facilities, to better understand the nature of its atmosphere, to confirm the presence of TiO and to search for other optical absorbers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Benchtop Autonomous Electrochemical Characterization System for Combinatorial Thin-Film Solid Oxide Electrodes

The design of materials for electrochemical energy conversion is complicated by a vast search space of candidate materials and multifaceted property requirements: multicarrier conductivity, stability, and catalytic activity are all necessary but rarely intersect. Although self-driving laboratories are rapidly rising to address such material optimization problems, the required infrastructure for integrated, large-scale robotic facilities can be cost-prohibitive. Here we develop and evaluate a closed-loop measurement system for efficient screening of proton-conducting oxide electrodes for ceramic fuel cells and electrolyzers, building on top of an existing benchtop instrument and integrating techniques for rapid impedance measurement and automated analysis. This system exemplifies a “minimum viable” self-driving implementation that can deliver substantial benefits with relatively simple infrastructure. Combinatorial thin-film microelectrode libraries are characterized with a recently developed joint time-domain and frequency-domain impedance measurement technique, which provides an order-of-magnitude acceleration relative to conventional impedance spectroscopy. The distribution of relaxation times is extracted from impedance data and analyzed without human intervention. These results feed an active learning and Bayesian optimization process that learns to predict electrochemical impedance as a function of material composition, measurement temperature, oxygen partial pressure, and electrical bias, which further reduces the screening time by tenfold with optimized experimental sequences. We apply this system to Ba⁡(Co,Fe,Zr,Y)⁢O 3−𝛿 combinatorial libraries and evaluate its effectiveness for learning material property trends and optimizing expensive-to-evaluate properties such as activation energy. This offers insights into key methodological aspects of practical autonomous experimentation, including surrogate model validation, cost-aware acquisition functions, and high-throughput data interpretation. Our results demonstrate the efficacy of the system for rapidly gathering information, but also highlight real-world experimental challenges of thin-film degradation and numerical instability in surrogate models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Robustness of cosmic birefringence measurement against Galactic foreground emission and instrumental systematics

The polarization of the cosmic microwave background (CMB) can be used to search for parity-violating processes like that predicted by a Chern-Simons coupling to a light pseudoscalar field. Such an interaction rotates E modes into E modes in the observed CMB signal through an effect known as cosmic birefringence. Even though isotropic birefringence can be confused with the rotation produced by a miscalibration of the detectors' polarization angles, the degeneracy between both effects is broken when Galactic foreground emission is used as a calibrator. Here, in this work, we use realistic simulations of the High-Frequency Instrument of the Planck mission to test the impact that Galactic foreground emission and instrumental systematics have on the recent birefringence measurements obtained through this technique. Our results demonstrate the robustness of the methodology against the miscalibration of polarization angles and other systematic effects, like intensity-to-polarization leakage, beam leakage, or cross-polarization effects. However, our estimator is sensitive to the EB correlation of polarized foreground emission. Here we propose to correct the bias induced by dust EB by modeling the foreground signal with templates produced in Bayesian component-separation analyses that fit parametric models to CMB data. Acknowledging the limitations of currently available dust templates like that of the Commander sky model, high-precision CMB data and a characterization of dust beyond the modified blackbody paradigm are needed to obtain a definitive measurement of cosmic birefringence in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Searches for New Physics With Muon Conversion at Fermilab and Triboson Production at the LHC

We report on several efforts to search for physics beyond the standard model of particle physics at broad energy scales. The Mu2e experiment at Fermilab will search for charged lepton flavor violation via the muon to electron conversion process, which is suppressed in the Standard Model. Mu2e will be operated at a low energy, yet can probe New Physics at very high mass scales (O(1e3 - 1e4 ) TeV). At high energies, the CMS experiment at the CERN LHC continues to deliver an impressive suite of Standard Model measurements and limits on a variety of New Physics signatures. Mu2e is under construction and slated to collect its first physics data in the coming years. This thesis describes work done during the construction phase of Mu2e and focuses on two critical areas: magnetic field modeling and statistical analysis. We describe a novel method for field modeling which we validate using a simulated dataset representing the expected magnetic field in the Detector Solenoid. This method blends a standard least-squares fitting technique that utilizes physically motivated analytical model functions with a novel physics informed network that is constructed to obey Maxwell’s equations. We show the technique can model the field with an accuracy of 10−7 despite the presence of injected noise in the pseudo-measurements at the 10−5 level. We then present preliminary results of the calibration of 3D Hall probes at the sub-10−4 level. These probes will be used to directly measure the Mu2e Detector Solenoid magnetic field on a sparse grid; these measurements serve as the input to the field model fitting. Finally, we describe the first implementation of both an unbinned shape analysis and a Bayesian interpretation applied to Mu2e pseudo-data. Up to 20% tighter limits can be set by the shape analysis compared to a standard cut & count analysis. The AlCap experiment collected data at PSI in 2015 to measure several important quantities related to nuclear muon capture on an aluminum target, which is a significant background process for Mu2e. The neutron emission from muon capture can introduce background hits in the Mu2e detectors and can increase radiation damage in various elements of the apparatus. We present measurements of the neutron group fluence and mean neutron multiplicity for muon capture on aluminum nuclei. Finally, we discuss an analysis of triboson production at CMS using an Effective Field Theory framework. Standard Model triboson production, which was first observed at CMS in 2020, has a relatively small cross section and provides direct access to both anomalous triple gauge couplings and quartic gauge couplings. These couplings, interpreted in the Standard Model Effective Field Theory, are studied in the present work. We target the boosted regime where the background rate is low and yields are enhanced when dimension-6 and dimension-8 Wilson coefficients are non-zero. We do not observe an excess in the data and therefore set bounds on the Wilson coefficients. For dimension-6 coefficients the tightest observed (expected) bounds are set on cW /Λ2 where Λ is the mass scale of new physics; the bounds are [−0.13, 0.12] TeV−2 ([−0.12, 0.12] TeV−2 ) at 95% CL. The tightest bounds in dimension-8 are set on fT,0 / Λ4 ; the observed (expected) bounds at 95% CL are [−0.63, 0.69] TeV−4 ([−0.54, 0.62] TeV−4 ). Additional results are presented which include scenarios where multiple Wilson coefficients are non-zero, the application of signal model clipping to address unitarity violation in Effective Field Theories, and a novel template fit developed for easier reinterpretation of our results.

Kampa, Cole Erik [Northwestern U. (main)] (ORCID:0↗