Introducing “Identification Probability” for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies
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Big Area Additive Manufacturing (BAAM) of composites requires significant time, energy, and material, so it is critical to reduce production inefficiencies to make functional parts without multiple iterations. Statistical process control coupled with Principal Component Analysis (PCA) is a powerful technique that provides a quick, computationally inexpensive, and intuitive way for operators to detect defects that form in a manufacturing process without massive datasets. Recently, a combined index that is a weighted sum of the Hotelling's T 2 and squared residual error statistics has been proposed that can be monitored in one chart, improving interpretation accuracy and simplicity. However, the literature does not offer a formal method to optimise the weights. Here, we introduce two new approaches to the traditional weight selection approach using simulated and BAAM image data. Approach 1 uses a theoretically motivated optimum inspired by probabilistic principal component analysis. Approach 2 systematically varies the ratio of the weights to find the optimum. We show that approach 1 delivers optimal anomaly detection performance in select cases while approach 2 fares better in practice. Surprisingly, we also show that choosing a more complex PCA model has a minimal negative impact on anomaly detection performance compared to a more simplistic model.
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The project investigated biogeochemical processes at terrestrial-aquatic interfaces (TAIs), focusing on soil microsite heterogeneity and its impact on greenhouse gas (GHG) fluxes. Using laboratory experiments, modeling, and data integration, researchers explored redox-driven microbial processes under fluctuating hydrological conditions. Key advancements included modifying the DAMM-GHG model to incorporateelectron acceptor availability and enhancing the AquaMEND model for improved microbial metabolism representation. Results highlighted microsite redox variability as a key driver of GHG fluxes, informing Earth system models. The project fostered interdisciplinary collaborations, student training, and the development of novel modeling frameworks to improve Earth'senergy budget.
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With the rapid development of advanced reactors and numerous companies requesting pre-application engagements with the Nuclear Regulatory Commission (NRC), there is need for the NRC to best prepare themselves for new challenges presented by advanced technologies. One specific reactor type of interest is the molten salt reactor (MSR) that uses liquid salt as the fuel for the reactor. Liquid salt fuel reactors have specific challenges with regards to performing material control and accounting (MC&A). The challenges result from the fuel form being a continuous fissile material form rather than discrete units like is found with fuel assemblies in traditional light water reactors (LWRs). The goal of this document is to provide the NRC with guidance on the different approaches and technologies that may be proposed by reactor designers to address these problems to prepare staff for regulatory reviews.
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Poster for presentation at 2025 Photovoltaics Reliability Workshop, hosted by NREL. Poster serves as a review requirement for project.
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Despite state-of-the-art technologies like artificial intelligence, human judgment is critically essential in cooperative systems, such as the multi-agent system (MAS), which collect information among agents based on multiple-cue judgment. Human agents can prevent impaired situational awareness of automated agents by confirming situations under environmental uncertainty. System error caused by uncertainty can result in an unreliable system environment, and this environment affects the human agent, resulting in non-optimal decision-making in MAS. Thus, it is necessary to know how human behavior is changed to capture system reliability under uncertainty. Another issue affecting MAS is time delay, which can delay agent information transfer, resulting in low performance and instability. However, it is difficult to find studies on the influence of time delay on human agents. This study is about understanding the human decision-making process under a specific system reliability environment by uncertainty with time delay. We used concepts of expected and unexpected uncertainty to implement reliability of the system usage environment with three types of time delay conditions: no time delay, regular time delay, and irregular time delay conditions. We used electroencephalogram (EEG) for human cognitive neural mechanisms in multiple-cue judgment systems to understand human decision-making. In the reliability of system usage environment, the unreliable system environment significantly creates less memory load by less utilization of system rules for decision-making. In terms of time delay, delayed information delivery does not significantly affect memory load for decision-making.
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Our current favored cosmological theories allow for the striking and controversial possibility that the observable universe is just a small part of a much larger universe in which parameters that describe the effective, low-energy laws of physics vary from one region to another. The controversy is largely driven by the fact that such a “very large universe” is mostly observationally inaccessible to us, so the issue arises of how we can reasonably assess a theory that describes such a universe. In this paper, we propose a Bayesian method for theory assessment based on theory-generated probability distributions for our observations. We focus on the principles that define this method, leaving aside concerns about how, in practice, one would carry out the required calculations. (One important issue that we set aside is the measure problem.) We argue that cosmological theories can be tested by the standard method of Bayesian updating, but we need to use theoretical predictions for “first-person” probabilities—that is, probabilities that we should use for our observations, taking into account all relevant selection effects. These selection effects can vary from one observer to another and can vary with time, so, in principle, first-person probabilities are defined for each observer instant—an observer at a specific instant of time. Calculations of first-person probabilities should take into account everything that the observer believes about herself and her surroundings, which we refer to as her subjective state. If the universe is very large, a theory might predict that there are many observer instants in the same subjective state; we argue that first-person probabilities should be calculated using a principle of self-locating indifference (PSLI), the assumption that any real observer should make predictions for her future as if she were chosen randomly and uniformly from the theoretically predicted observer instants that share her subjective state. We believe the PSLI is intuitively very reasonable, but we also argue that, if the theory is correct, the use of this principle maximizes the expected fraction of observers who will make correct predictions. A further complication is that cosmological theories are not expected to fully predict the detailed properties of the universe, but rather will predict a set of possible universes, each with a probability. Different possible universes will generically have different numbers of observers. We argue that, in the calculation of first-person probabilities, the probability for each possible universe should be weighted by the number of observer instants in the specified subjective state that it contains. These issues have been controversial in the literature, so we also provide a rebuttal to the claim that principles like the PSLI involve a “selection fallacy”; a rebuttal to what we dub the principle of required certainty; an argument rejecting theories that predict a preponderance of Boltzmann brains; a rebuttal to a parable about humans and Jovians used by Hartle and Srednicki to argue that assumptions of typicality can lead to absurd consequences; and, finally, a discussion about how the use of “old evidence” can be fit into a Bayesian mold.
We reply to a comment that Paul G. Richards (Richards, 2026) directed to an article by Carmichael et al. (2025). Richards expressed concern over two issues. The first issue relates to the size of the explosions discussed in the article. The second relates to the probability that earthquakes and explosions sourced near the same location coincide in time, by chance. We do not address the first issue because the original article does not assign significance to the size of the explosions from the point of view of an experimental party. We do respond to Richards’ comment on the second issue and claim that it can be explained through a clarification about conditional versus joint probabilities. Our present discussion, therefore, describes the difference between the conditional probability that a correlator fails, given that an explosion and earthquake coincidently occur in the same place, and the joint probability that a correlator fails while an earthquake and explosion also coincidentally occur in the same place. This latter, joint probability appears to be rare. We clarify that our original article did not treat the joint probability, only the conditional probability.
Cosmological analyses using galaxy clusters in optical/near-infrared photometric surveys require robust characterization of their galaxy content. Precisely determining which galaxies belong to a cluster is crucial. In this paper, we present the COlor Probabilistic Assignment of Clusters And BAyesiaN Analysis (Copacabana) algorithm. Copacabana computes membership probabilities for all galaxies within an aperture centred on the cluster using photometric redshifts, colours, and projected radial probability density functions. We use simulations to validate Copacabana and we show that it achieves up to 89 per cent membership accuracy with a mild dependence on photometric redshift uncertainties and choice of aperture size. We find that the precision of the photometric redshifts has the largest impact on the determination of the membership probabilities followed by the choice of the cluster aperture size. We also quantify how much these uncertainties in the membership probabilities affect the stellar mass–cluster mass scaling relation, a relation that directly impacts cosmology. Using the sum of the stellar masses weighted by membership probabilities (μ * ) as the observable, we find that Copacabana can reach an accuracy of 0.06 dex in the measurement of the scaling relation at low redshift for a Legacy Survey of Space and Time type survey. These results indicate the potential of Copacabana and μ * to be used in cosmological analyses of optically selected clusters in the future.
Recent advances in probabilistic programming languages (PPLs) have provided the capability for exact inference: computing a closed-form probability distribution for a given probabilistic program. In particular, the new language Roulette uses a language oriented programming (LOP) approach, wherein analysts build new programming languages on top of a set of primitives provided by Roulette, which then translates these structures into a weighted model counting problem which can be solved by automated reasoning tools. However, because Roulette provides few convenience features, developing these new languages is challenging even for expert users. We developed a standard library of common probability functions for Roulette with the goal of improved usability. This included approximation of continuous probability density functions using discrete probability mass functions. We demonstrated this approach by modeling a cosmic ray striking a RAM controller. We found that Roulette provides a powerful interface for highly expressive probabilistic programs to be generated. In collaboration with the NNSA Advanced Simulation and Computing program, which resulted in development of a tool called Circulette, we were able to model complex circuits expressed in Verilog using probabilistic programs with an expressivity not previously possible. Our research question that motivated the development of a Roulette standard library was to determine whether non-experts could use a PPL to model relevant problems regarding radiation effects on microelectronics. This standard library improved the expressivity of Roulette by implementing common probability density functions, mathematical operators on distributions, and support for empirical distributions. While Roulette is a powerful modeling language, the untyped, LOP approach makes error messages difficult to understand and requires expert aid. We recommend further research on Roulette, especially with its error messages, to enable improved usability. At the same time, this project demonstrated that for users familiar with Roulette and the LOP approach, Roulette provides powerful new capabilities that can be integrated with other Sandia modeling capabilities.
Recent data sets for three meteorological phenomena with the potential to inflict damage on SRS facilities – tornadoes, straight-line winds, and heavy precipitation – are analyzed using appropriate statistical techniques to estimate the occurrence probabilities for these events in the future. Summaries of the results for DOE-mandated return periods and comparisons to similar calculations performed in 2013 by Werth et al. (W2013) are given. Using tornado statistics for i) the combined states of Georgia and South Carolina, and ii) a 2⁰ square area surrounding SRS, we calculated the probability per year of any location at SRS being struck by a tornado (the ‘strike’ probability) and the probability that any point will experience winds above set thresholds. The strike probability was calculated to be 7.04E-4 (1 chance in 1420) per year and tornadic wind speeds for DOE mandated return periods of 50,000 years (corresponding to wind design category 3 (WDC-3), and 125,000 years (meeting WDC-4) (USDOE, 2016) were estimated to be 132 mph and 147 mph, respectively. By contrast, default tornado wind speeds taken from ANSI/ANS-2.3-2011 are somewhat higher: 161 mph for return periods of 50,000 years and 173 mph every 125,000 years (ANS, 2011). Although the ANS and the SRS evaluation used the same basic model (Ramsdell and Rishel, 2007), the region defined in ANS 2.3 that encompasses the SRS also includes areas of the Great Plains and lower Midwest, regions with much higher occurrence frequencies of strong tornadoes. The SRS straight-line wind values associated with various return periods were calculated by fitting existing wind data to a GEV1 distribution and extrapolating the values for any return period from the tail of that function. For the DOE mandated return periods, we expect straight-line winds of 117 mph every 2500 years (the required WDC-3 standard) and 125 mph every 6250 years (WDC-4) at any point within the SRS. These values are similar to those from the ANS-2.3-2011 report, which has wind speeds of 125mph and 133 mph for return periods of 2500 years and 6250 years, respectively. For extreme precipitation, we compared the fits of two different theoretical extreme-value distributions and applied the one that fit the data best for each of several accumulation periods. The DOE mandated 6-hr accumulated rainfall for return periods of 10,000 years (corresponding to precipitation design category 3 (PDC-3) and 25,000 years (PDC-4) were estimated as 9.1 inches and 10.1 inches, respectively. For the 24-hr rainfall return periods of 10,000 years and 25,000 years, total rainfall estimates were 12.02 inches and 13.17 inches, respectively, higher than comparable values provided in the W2013 report.