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At least 397 records · Page 22

Comparison of Uncertainty of Two Precipitation Prediction Models at Los Alamos National Lab Technical Area 54

Meteorological inputs are an important part of subsurface flow and transport modeling. The choice of source for meteorological data used as inputs has significant impacts on the results of subsurface flow and transport studies. One method to obtain the meteorological data required for flow and transport studies is the use of weather generating models. This paper compares the difference in performance of two weather generating models at Technical Area 54 of Los Alamos National Lab. Technical Area 54 is contains several waste pits for low-level radioactive waste and is the site for subsurface flow and transport studies. This makes the comparison of the performance of the two weather generators at this site particularly valuable.

54 ENVIRONMENTAL SCIENCES↗

Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes

Chlamydia trachomatis is a medically important pathogen that encodes a relatively high percentage of proteins with unknown function. The three-dimensional structure of a protein can be very informative regarding the protein's functional characteristics; however, determining protein structures experimentally can be very challenging. Computational methods that model protein structures with sufficient accuracy to facilitate functional studies have had notable successes. To evaluate the accuracy and potential impact of computational protein structure modeling of hypothetical proteins encoded by Chlamydia, a successful computational method termed I-TASSER was utilized to model the three-dimensional structure of a hypothetical protein encoded by open reading frame (ORF) CT296. CT296 has been reported to exhibit functional properties of a divalent cation transcription repressor (DcrA), with similarity to the Escherichia coli iron-responsive transcriptional repressor, Fur. Unexpectedly, the I-TASSER model of CT296 exhibited no structural similarity to any DNA-interacting proteins or motifs. To validate the I-TASSER-generated model, the structure of CT296 was solved experimentally using X-ray crystallography. Impressively, the ab initio I-TASSER-generated model closely matched (2.72-{angstrom} C{alpha} root mean square deviation [RMSD]) the high-resolution (1.8-{angstrom}) crystal structure of CT296. Modeled and experimentally determined structures of CT296 share structural characteristics of non-heme Fe(II) 2-oxoglutarate-dependent enzymes, although key enzymatic residues are not conserved, suggesting a unique biochemical process is likely associated with CT296 function. Additionally, functional analyses did not support prior reports that CT296 has properties shared with divalent cation repressors such as Fur.

59 BASIC BIOLOGICAL SCIENCES↗

Solver for hardware based computing

Full-AC load flow constitutes a core computation in power system analysis. A performance gain with a hardware implementation of a sparse-linear solver using a Field Programmable Gate Array (FPGA) is achieved by use of a DC network emulation of the power system bus. Analog Behavioral Models (ABMs) are used in an efficient strategy for designing analog emulation engines for large-scale power system computation. A generator model is also developed using analog circuits for load flow emulation for power system analysis to reduce computation time. The generator model includes reconfigurable parameters using operational transconductance amplifiers (OTAs). The circuit module is used with other reconfigurable circuits, i.e., transmission lines and loads.

97 MATHEMATICS AND COMPUTING↗

Stability of a tachyon braneworld

Within the braneworld paradigm the tachyonic scalar field has been used to generate models that attempt to solve some of the open problems that physics faces nowadays, both in cosmology and high energy physics as well. When these field configurations are produced by the interplay of higher dimensional warped gravity with some matter content, braneworld models must prove to be stable under the whole set of small fluctuations of the gravitational and matter fields background, among other consistency tests. Here we present a complete proof of the stability under scalar perturbations of tachyonic thick braneworlds with an embedded maximally symmetric 4D space-time, revealing its physical consistency. This family of models contains a recently reported tachyonic de Sitter thick braneworld which possesses a series of appealing properties. These features encompass complete regularity, asymptotic flatness (instead of being asymptotically dS or AdS) even when it contains a negative bulk cosmological constant, a relevant 3-brane with dS metric which naturally arises from the full set of field equations of the 5D background (it is not imposed), qualitatively describing the inflationary epochs of our Universe, and a graviton spectrum with a single zero mode bound state that accounts for the 4D graviton localised on the brane and is separated from the continuum of Kaluza-Klein massive graviton excitations by a mass gap. The presence of this mass gap in the graviton spectrum makes the extra-dimensional corrections to Newton’s law decay exponentially. Gauge vector fields with a single massless bound state in its mass spectrum are also localised on this braneworld model a fact that allows us to recover the Coulomb’s law of our 4D world. All these properties of the above referred tachyonic braneworld together with the positive stability analysis provided in this work, constitute a firm step towards the construction of realistic cosmological models within the braneworld paradigm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-F-18C-08: A Validation Study of a Commercially Available Software Package's Absorbed Dose Estimates in a Physical Phantom

Purpose: This study assesses the accuracy of the absorbed dose estimates from CT scans generated by Monte Carlo (MC) simulation using a commercially available radiation dose monitoring software program. Methods: Axial CT studies of an anthropomorphic abdomen phantom with dose bores at a central location and 4 peripheral locations were conducted using a fixed tube current at 120 kV. A 100 mm ion chamber and a 0.6 cc ion chamber calibrated at diagnostic energy levels were used to measure dose in the phantom at each of the 5 dose bore locations. Simulations using the software program's Monte Carlo engine were run using a mathematical model of the anthropomorphic phantom to determine conversion coefficients between the CTDIvol used for the study and the dose at the location of the dose bores. Simulations were conducted using both the software's generic CT beam model and a refined model generated using HVL and bow tie filter profile measurements made on the scanner used for the study. Results: Monte Carlo simulations completed using the generalized beam model differed from the measured conversion factors by an absolute value average of 13.0% and 13.8% for the 100 mm and 0.6 cc ion chamber studies, respectively. The MC simulations using the scanner specific beam model generated conversion coefficients that differed from the CTDIvol to measured dose conversion coefficients by an absolute value average of 7.3% and 7.8% for the 100 mm and 0.6 cc ion chamber cases, respectively. Conclusion: A scanner specific beam model used in MC simulations generates more accurate dose conversion coefficients in an anthropomorphic phantom than those generated with a generalized beam model. Agreement between measured conversion coefficients and simulated values were less than 20% for all positions using the universal beam model.

07 ISOTOPE AND RADIATION SOURCES↗

A Tool for Model-Based Generation of Scenario-driven Electric Power Load Profiles

Power consumption during all phases of spacecraft flight is of great interest to the aerospace community. As a result, significant analysis effort is exerted to understand the rates of electrical energy generation and consumption under many operational scenarios of the system. Previously, no standard tool existed for creating and maintaining a power equipment list (PEL) of spacecraft components that consume power, and no standard tool existed for generating power load profiles based on this PEL information during mission design phases. This paper presents the Scenario Power Load Analysis Tool (SPLAT) as a model-based systems engineering tool aiming to solve those problems. SPLAT is a plugin for MagicDraw (No Magic, Inc.) that aids in creating and maintaining a PEL, and also generates a power and temporal variable constraint set, in Maple language syntax, based on specified operational scenarios. The constraint set can be solved in Maple to show electric load profiles (i.e. power consumption from loads over time). SPLAT creates these load profiles from three modeled inputs: 1) a list of system components and their respective power modes, 2) a decomposition hierarchy of the system into these components, and 3) the specification of at least one scenario, which consists of temporal constraints on component power modes. In order to demonstrate how this information is represented in a system model, a notional example of a spacecraft planetary flyby is introduced. This example is also used to explain the overall functionality of SPLAT, and how this is used to generate electric power load profiles. Lastly, a cursory review of the usage of SPLAT on the Cold Atom Laboratory project is presented to show how the tool was used in an actual space hardware design application.

power load profile↗

Hierarchical semi-Markov models with duration-aware dynamics for activity sequences

Residential electricity demand at granular scales is driven by what people do and for how long. Accurately forecasting this demand for applications like microgrid management and demand response therefore requires generative models for activities that can produce realistic daily activity sequences, capturing both the timing and duration of human behavior. This paper develops a generative model of human activity sequences using nationally representative time-use diaries at a 10-min resolution. We use this model to quantify which demographic factors are most critical for improving predictive performance. We propose a hierarchical semi-Markov framework that addresses two key modeling challenges. First, a time-inhomogeneous Markov router learns the patterns of “which activity comes next.” Second, a semi-Markov hazard component explicitly models activity durations, capturing “how long” activities realistically last. To ensure statistical stability when data are sparse, the model pools information across related demographic groups and time blocks. The entire framework is trained and evaluated using survey design weights to ensure our findings are representative of the U.S. population. On a held-out test set, we demonstrate that explicitly modeling durations with the hazard component provides a substantial and statistically significant improvement over purely Markovian models. Furthermore, our analysis reveals a clear hierarchy of demographic factors: Sex, Day-Type, and Household Size provide the largest predictive gains, while Region and Season, though important for energy calculations, contribute little to predicting the activity sequence itself. The result is an interpretable and robust generator of synthetic activity traces, providing a high-fidelity foundation for downstream energy systems modeling.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Targeting tissues via dynamic human systems modeling in generative design

Drug discovery is a complex, costly process with high failure rates. A successful drug should bind to a target, be deliverable to an intended site of activity, and promote a desired pharmacological effect without causing toxicity. Typically, these factors are evaluated in series over the course of a pipeline where the number of candidates is sequentially whittled down from a very large initial pool. One promise of AI-driven discovery is the opportunity to evaluate multiple facets of drug performance in parallel. However, despite ML-driven advancements, current models for pharmacological property prediction are exclusively trained to predict molecular properties, ignoring important, dynamic biodistribution and bioactivity effects. Here, we present our progress towards incorporating quantitative systems physiology models into an AI-enabled drug design and molecular generation pipeline. Within a genetic algorithm, we include human-relevant physiologically based pharmacokinetic (PBPK) models. These PBPK models leverage properties that are predicted by a fine-tuned molecular language model. Together, these models will aid in capturing the mapping between molecules and therapeutic outcomes that is necessary to accelerate the drug discovery process.

Fox, Zach↗

MENT-Flow: maximum-entropy phase space tomography using normalizing flows

Generative models can be trained to reproduce low-dimensional projections of high-dimensional phase space distributions. Normalizing flows are generative models that parameterize invertible transformations, allowing exact probability density evaluation and sampling. Consequently, flows are unbiased entropy estimators and could be used to solve the high-dimensional maximum-entropy tomography (MENT) problem. In this work, we evaluate a flow-based MENT solver (MENT-Flow) against exact maximum-entropy solutions and Minerbo's iterative MENT algorithm in two dimensions.

Hoover, Austin↗

A Comparison of Model- and Satellite-Derived Aerosol Optical Depth and Reflectivity

The determination of an accurate quantitative understanding of the role of tropospheric aerosols in the earth's radiation budget is extremely important because forcing by anthropogenic aerosols presently represents one of the most uncertain aspects of climate models. Here the authors present a systematic comparison of three different analyses of satellite-retrieved aerosol optical depth based on the Advanced Very High Resolution Radiometer (AVHRR)- measured radiances with optical depths derived from six different models. Also compared are the model-derived clear-sky reflected shortwave radiation with satellite-measured reflectivities derived from the Earth Radiation Budget Experiment (ERBE) satellite. The three different satellite-derived optical depths differ by between -0.10 and 0.07 optical depth units in comparison to the average of the three analyses depending on latitude and month, but the general features of the retrievals are similar. The models differ by between -0.09 and +0.16 optical depth units from the average of the models. Differences between the average of the models and the average of the satellite analyses range over -0.11 to +0.05 optical depth units. These differences are significant since the annual average clear-sky radiative forcing associated with the difference between the average of the models and the average of the satellite analyses ranges between -3.9 and 0.7 W m(exp -2) depending on latitude and is -1.7 W m (exp -2) on a global average annual basis. Variations in the source strengths of dimethylsulfide (DMS)-derived aerosols and sea salt aerosols can explain differences between the models, and between the models and satellite retrievals of up to 0.2 optical depth units. The comparison of model-generated reflected shortwave radiation and ERBE-measured shortwave radiation is similar in character as a function of latitude to the analysis of modeled and satellite-retrieved optical depths, but the differences between the modeled clear-sky reflected flux and the ERBE clear-sky reflected flux is generally larger than that inferred from the difference between the models and the AVHRR optical depths, especially at high latitudes. The difference between the mean of the models and the ERBE-analyzed clear-sky flux is 1.6 W m(exp -2). The overall comparison indicates that the model-generated aerosol optical depth is systematically lower than that inferred from measurements between the latitudes of 10 and 30 deg S. It is not likely that the shortfall is due to small values of the sea salt optical depth because increases in this component would create modeled optical depths that are larger than those from satellites in the region north of 30 deg N and near 50 deg S. Instead, the source strengths for DMS and biomass aerosols in the models may be too low. Firm conclusions, however, will require better retrieval procedures for the satellites, including better cloud screening procedures, further improvement of the model's treatment of aerosol transport and removal, and a better determination of aerosol source strengths.

Penner, Joyce E.↗

Comparison of Computational, Model and Experimental, Example Trained Neural Networks for Processing Speckled Fringe Patterns

The responses of artificial neural networks to experimental and model-generated inputs are compared for detection of damage in twisted fan blades using electronic holography. The training-set inputs, for this work, are experimentally generated characteristic patterns of the vibrating blades. The outputs are damage-flag indicators or second derivatives of the sensitivity-vector-projected displacement vectors from a finite element model. Artificial neural networks have been trained in the past with computational-model- generated training sets. This approach avoids the difficult inverse calculations traditionally used to compare interference fringes with the models. But the high modeling standards are hard to achieve, even with fan-blade finite-element models.

Decker, A. J.↗

Comparison of Computational-Model and Experimental-Example Trained Neural Networks for Processing Speckled Fringe Patterns

The responses of artificial neural networks to experimental and model-generated inputs are compared for detection of damage in twisted fan blades using electronic holography. The training-set inputs, for this work, are experimentally generated characteristic patterns of the vibrating blades. The outputs are damage-flag indicators or second derivatives of the sensitivity-vector-projected displacement vectors from a finite element model. Artificial neural networks have been trained in the past with computational-model-generated training sets. This approach avoids the difficult inverse calculations traditionally used to compare interference fringes with the models. But the high modeling standards are hard to achieve, even with fan-blade finite-element models.

Decker, A. J.↗

Experimental comparison of residual stresses for a thermomechanical model for the simulation of selective laser melting

Selective laser melting (SLM) is an additive manufacturing process in which multiple, successive layers of metal powders are heated via laser in order to build a part. Modeling of SLM requires consideration of the complex interaction between heat transfer and solid mechanics. Here, the present work describes the authors initial efforts to validate their first generation model. In particular, the comparison of model-generated solid mechanics results, including both deformation and stresses, is presented. Additionally, results of various perturbations of the process parameters and modeling strategies are discussed.

42 ENGINEERING↗

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screenings and enhanced structural exploration. Several generative models have been developed for MCG, but many struggle to consistently produce high-quality conformers for meaningful downstream applications. To address these issues, we introduce CoarsenConf, which coarse-grains molecular graphs based on torsional angles and integrates them into an SE(3)-equivariant hierarchical variational autoencoder. Through equivariant coarse-graining, we aggregate the fine-grained atomic coordinates of subgraphs connected via rotatable bonds, creating a variable-length coarse-grained latent representation. Our model uses a novel aggregated attention mechanism to restore fine-grained coordinates from the coarse-grained latent representation, enabling efficient generation of accurate conformers. Furthermore, we evaluate the chemical and biochemical quality of our generated conformers on multiple downstream applications, including property prediction and large-scale oracle-based protein docking. Overall, CoarsenConf generates more accurate conformer ensembles compared to prior generative models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling Electric Generation Capital Costs with Uncertain Future CO 2 Pricing

As new environmental regulations are reevaluated and various tax subsidies begin to expire, the outlook for investors in power generation may be more uncertain than ever. There are many electric power generation studies and forecasts published by a wide array of entities from private consulting firms to government agencies and national labs. These studies show which power generation technologies are favored to be constructed under the assumptions within each future scenario, and many people in businesses and government use these studies for planning purposes and decision-making. One common need for assumptions in these studies is the rate of return investors will require for constructing new generation. It is shown in this paper that for each one percent added to the cost of capital (CoC) above a base level, the levelized cost of electricity (LCOE) increases by 1-to-4 percent for generation with a 30-year life and debt term, a length commonly used for conventional generation. Therefore, if analysts make a distinction in the CoC for different technologies without quantitative support, it could result in misleading technologies being chosen as favored when facing regulatory uncertainty. The practice of adding a penalty (percentage adder) to the CoC was initially discovered in the Annual Energy Outlook, published by the U.S. Energy Information Administration (EIA). This paper presents the framework typically used in scenario analysis for selecting a CoC, consistent with the practice in long-range planning models that seek to identify the best future generation technologies for meeting electricity demand. Examples are provided on why full specification and consistency is necessary to obtain accurate results for any scenario. It is also shown in this paper how the mischaracterization of regulatory uncertainty to address the uncertainty about CO2 mitigation in a scenario can lead to a misleading outcome when applying a risk penalty to the CoC. The analysis presented shows that applying a 3-percentage penalty to the CoC for fossil generation implies a different price per ton for each generation technology, which suggests the uncertainty about CO2 regulations would best be addressed through pricing sensitivity analyses rather than penalties added to the CoC.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

AIMSim : An accessible cheminformatics platform for similarity operations on chemicals datasets

The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery applications to assess how new molecules differ from existing ones. Further, most tools target advanced users and lack general implementations accessible to the larger community. In this work, we introduce Artificial Intelligence Molecular Similarity (AIMSim), an accessible cheminformatics platform for performing similarity operations on collections of molecules called molecular datasets. AIMSim provides a unified platform to perform similarity-based tasks on molecular datasets, such as diversity quantification, outlier and novelty analysis, clustering, dimensionality reduction, and inter-molecular comparisons. AIMSim implements all major binary similarity metrics and molecular fingerprints and is provided as a Python package that includes support for command-line use as well as a Graphical User Interface for code-free utilization with fully interactive plots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Unifying simulation and inference with normalizing flows

There have been many applications of deep neural networks to detector calibrations and a growing number of studies that propose deep generative models as automated fast detector simulators. We show that these two tasks can be unified by using maximum likelihood estimation (MLE) from conditional generative models for energy regression. Unlike direct regression techniques, the MLE approach is prior independent and non-Gaussian resolutions can be determined from the shape of the likelihood near the maximum. Using an ATLAS-like calorimeter simulation, we demonstrate this concept in the context of calorimeter energy calibration. Published by the American Physical Society 2025

Hadronic calorimiters↗