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Nuclear Safety [Vol. 32, No. 4, October-December 1991]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 477 Report on the International Symposium on the Use of Probabilistic Safety Assessment for Operational Safety—PSA '91, S. Chakraborty and M. Khatib-Rahbar; 488 Good Relationships Are Pivotal in Nuclear Data Bases, A. S. Heger and B. V. Koen; 494 Technical Note: The Interagency Nuclear Safety Review Panel's Evaluation of the Ulysses Space Mission, J. A. Sholtis, Jr., D. A. Huff, L. B. Gray, N. P. Klug, and R. O. Winchester; ACCIDENT ANALYSIS: 502 The Severe Accident Analysis Program for the Savannah River Nuclear Production Reactors, M. L. Hyder; CONTROL AND INSTRUMENTATION: 511 A Framework for Selecting Suitable Control Technologies for Nuclear Power Plant Systems, R. A. Kisner; DESIGN FEATURES: 521 Containments for Gas-Cooled Power Reactors History and Status, P.W. Williams; ENVIRONMENTAL EFFECTS: 537 Indoor Radon: A Natural Risk, N. H. Harley and J.H. Harley; On the Importance of the Atmospheric Parameters in the Fission Products Distribution of a Severe Reactor Accident, M. C. Barla and A. R. Bayulken; Book Review: Health Effects of Exposure to Low Levels of Ionizing Radiation BEIR V, C. R. Richmond; WASTE AND SPENT FUEL MANAGEMENT: 555 Activities Related to Waste and Spent Fuel Management, M. D. Muhlheim and E. G. Silver OPERATING EXPERIENCES: 567 Effects of Component Aging on the Westhinghouse Control Rod Drive System, K. Sullivan and W. Gunther; 577 Reactor Shutdown Experience, Compiled by J. W. Cletcher, 580 Selected Safety-Related Events, Compiled by G. A. Murphy; 582 Operating U 8 Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver, RECENT DEVELOPMENTS: 596 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 610 Reports, Standards, and Safety Guides, D. S. Queener; 614 Proposed Rule Changes as of June 30, 1991; ANNOUNCEMENTS: 520 Workshop on PC PRAISE: A Probabilistic Fracture Mechanics Personal Computer Code for Nuclear Power Plant Piping Reliability Assessment; 536 Fifth Workshop on Nuclear Power Plant Containment Integrity; 624 New OECD "International Information System on Occupational Exposure (ISOE)"; 625 Harvard School of Public Health Announces Short Courses; 625 Eighth Power Plant Dynamics, Control and Testing Symposium; 626 Second Training Course on Off-Site Emergency Planning and Response for Nuclear Accidents; 618 The Authors; 622 Reviewers of Nuclear Safety, Vol 32.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nuclear Safety [Vol. 32, No. 4, October-December 1991]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 477 Report on the International Symposium on the Use of Probabilistic Safety Assessment for Operational Safety—PSA '91, S. Chakraborty and M. Khatib-Rahbar; 488 Good Relationships Are Pivotal in Nuclear Data Bases, A. S. Heger and B. V. Koen; 494 Technical Note: The Interagency Nuclear Safety Review Panel's Evaluation of the Ulysses Space Mission, J. A. Sholtis, Jr., D. A. Huff, L. B. Gray, N. P. Klug, and R. O. Winchester; ACCIDENT ANALYSIS: 502 The Severe Accident Analysis Program for the Savannah River Nuclear Production Reactors, M. L. Hyder; CONTROL AND INSTRUMENTATION: 511 A Framework for Selecting Suitable Control Technologies for Nuclear Power Plant Systems, R. A. Kisner; DESIGN FEATURES: 521 Containments for Gas-Cooled Power Reactors History and Status, P.W. Williams; ENVIRONMENTAL EFFECTS: 537 Indoor Radon: A Natural Risk, N. H. Harley and J.H. Harley; On the Importance of the Atmospheric Parameters in the Fission Products Distribution of a Severe Reactor Accident, M. C. Barla and A. R. Bayulken; Book Review: Health Effects of Exposure to Low Levels of Ionizing Radiation BEIR V, C. R. Richmond; WASTE AND SPENT FUEL MANAGEMENT: 555 Activities Related to Waste and Spent Fuel Management, M. D. Muhlheim and E. G. Silver OPERATING EXPERIENCES: 567 Effects of Component Aging on the Westhinghouse Control Rod Drive System, K. Sullivan and W. Gunther; 577 Reactor Shutdown Experience, Compiled by J. W. Cletcher, 580 Selected Safety-Related Events, Compiled by G. A. Murphy; 582 Operating U 8 Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver, RECENT DEVELOPMENTS: 596 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 610 Reports, Standards, and Safety Guides, D. S. Queener; 614 Proposed Rule Changes as of June 30, 1991; ANNOUNCEMENTS: 520 Workshop on PC PRAISE: A Probabilistic Fracture Mechanics Personal Computer Code for Nuclear Power Plant Piping Reliability Assessment; 536 Fifth Workshop on Nuclear Power Plant Containment Integrity; 624 New OECD "International Information System on Occupational Exposure (ISOE)"; 625 Harvard School of Public Health Announces Short Courses; 625 Eighth Power Plant Dynamics, Control and Testing Symposium; 626 Second Training Course on Off-Site Emergency Planning and Response for Nuclear Accidents; 618 The Authors; 622 Reviewers of Nuclear Safety, Vol 32.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Deep Learning-Based Dynamic Modeling of Three-Phase Voltage Source Inverters

Inverter-based resource (IBR) models are necessary to analyze modern power system stability and create effective control strategies. Modeling IBRs in converter-rich power systems is crucial, yet challenging due to the lack of commercial information on converter topologies and control parameters. This paper proposes novel convolutional neural network (CNN)–based data-driven techniques for modeling IBRs, addressing adaptability and proprietary concerns without requiring internal system physics knowledge. The proposed method is tested using real grid-tied commercial IBR transient data and demonstrates effectiveness and accuracy. Furthermore, the developed modeling approach is integrated and implemented in the open-source power distribution simulation and analysis tool, GridLAB-D, to illustrate the potentiality of dynamic analysis of large-scale power systems with high IBRs.

deep learning, artificial intelligence↗

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A reduced-order model for nonlinear radiative transfer problems based on moment equations and POD-Petrov-Galerkin projection of the normalized Boltzmann transport equation

A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor) equations for moments of the radiation intensity and (ii) the normalized Boltzmann transport equation (BTE). The multilevel system of moment equations is derived by projection of the BTE onto a sequence of subspaces which represent elements of the phase space of the problem. Exact closure for the moment equations is provided by the Eddington tensor. A Petrov-Galerkin (PG) projection of the normalized BTE is formulated using a proper orthogonal decomposition (POD) basis representing the normalized radiation intensity over the whole phase space and time. The Eddington tensor linearly depends on the solution of the normalized BTE. By linear superposition of the POD basis functions, a low-rank expansion of the Eddington tensor is constructed with coefficients defined by the PG projected normalized BTE. The material energy balance (MEB) equation is coupled with the effective gray low-order equations which exist on the same dimensional scale as the MEB equation. The resulting TRT ROM is structure and asymptotic preserving. A detailed analysis of the ROM is performed on the classical Fleck-Cummings (F-C) TRT multigroup test problem in 2D geometry. Numerical results are presented to demonstrate the ROM's effectiveness in the simulation of radiation wave phenomena. Importantly, the ROM is shown to produce solutions with sufficiently high accuracy while using low-rank approximation of the normalized BTE solution. Essential physical characteristics of supersonic radiation wave are preserved in the ROM solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

ECLEIRS: Exact conservation law embedded identification of reduced states for parameterized nonlinear conservation laws from sparse and noisy data

Multi-query applications such as parameter estimation, uncertainty quantification and design optimization for parameterized partial differential equation (PDE) systems are expensive. While reduced/latent state dynamics approaches for parameterized PDEs offer a viable alternative, these approaches rely on high-quality data and struggle with highly sparse spatiotemporal noisy measurements typically obtained from experiments. Furthermore, there is no guarantee that these models satisfy governing physical conservation laws. In this article, we propose a reduced state dynamics approach, referred to as ECLEIRS, that embeds exact conservation in the solution and flux representation by utilizing a space-time divergence-free neural network formulation. We compare ECLEIRS with other reduced state dynamics approaches, those that do not enforce any physical constraints and those with physics-informed loss functions, for three shock-propagation problems: 1-D advection, 1-D Burgers and 2-D Euler equations. In conclusion, the numerical experiments conducted in this study demonstrate that ECLEIRS provides the most accurate prediction of dynamics for unseen parameters even in the presence of highly sparse and noisy data.

97 MATHEMATICS AND COMPUTING↗

Exploring the Strong Interaction of Three-Body Systems at the LHC

Deuterons are atomic nuclei composed of a neutron and a proton held together by the strong interaction. Unbound ensembles composed of a deuteron and a third nucleon have been investigated in the past using scattering experiments, and they constitute a fundamental reference in nuclear physics to constrain nuclear interactions and the properties of nuclei. In this work, K + -d and p-d femtoscopic correlations measured by the ALICE Collaboration in proton-proton (pp) collisions at $\sqrt{s}$ = 13 TeV at the Large Hadron Collider (LHC) are presented. It is demonstrated that correlations in momentum space between deuterons and kaons or protons allow us to study three-hadron systems at distances comparable with the proton radius. The analysis of the K + -d correlation shows that the relative distances at which deuterons and protons or kaons are produced are around 2 fm. The analysis of the p-d correlation shows that only a full three-body calculation that accounts for the internal structure of the deuteron can explain the data. In particular, the sensitivity of the observable to the short-range part of the interaction is demonstrated. These results indicate that correlations involving light nuclei in pp collisions at the LHC will also provide access to any three-body system in the strange and charm sectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measuring Black Hole Light Echoes with Very Long Baseline Interferometry

Light passing near a black hole can follow multiple paths from an emission source to an observer due to strong gravitational lensing. Photons following different paths take different amounts of time to reach the observer, which produces an echo signature in the image. The characteristic echo delay is determined primarily by the mass of the black hole, but it is also influenced by the black hole spin and inclination to the observer. In the Kerr geometry, echo images are demagnified, rotated, and sheared copies of the direct image and lie within a restricted region of the image. Echo images have exponentially suppressed flux, and temporal correlations within the flow make it challenging to directly detect light echoes from the total light curve. In this Letter, we propose a novel method to search for light echoes by correlating the total light curve with the interferometric signal at high spatial frequencies, which is a proxy for indirect emission. We explore the viability of our method using numerical general relativistic magnetohydrodynamic simulations of a near-face-on accretion system scaled to M87-like parameters. We demonstrate that our method can be used to directly infer the echo delay period in simulated data. An echo detection would be clear evidence that we have captured photons that have circled the black hole, and a high-fidelity echo measurement would provide an independent measure of fundamental black hole parameters. Our results suggest that detecting echoes may be achievable through interferometric observations with a modest space-based very long baseline interferometry mission.

79 ASTRONOMY AND ASTROPHYSICS↗

Continuous snow depth and temperature measurements from dense network of above-ground distributed temperature profiling systems from 2021-09-23 to 2024-08-23, Seward Peninsula, Alaska

The dataset contains temperature measurements from distributed temperature profiling (DTP) systems (Dafflon et al., 2022; Wielandt et al., 2022; Wang et al., 2024a; Fiolleau et al., 2024) deployed vertically above the ground surface at a large number of locations from 2021 to 2024. The research is designed to improve understanding of the local heterogeneity in snow depth and snow thermal insulation dynamics, as well as their interactions in a discontinuous permafrost region (Wang et al., 2025). The DTP systems were deployed at 96 locations in a watershed along the Nome-Teller road at mile marker 27 (T27) and at 54 locations on a hillslope along the Kougarok road at mile marker 64 (K64) in the Seward Peninsula, Alaska. The probe location information is stored in Probe_locations_T27.csv and Probe_locations_K64.csv. Temperature measurements were recorded at 15-minute intervals using high-precision digital sensors (accuracy: ±0.1°C, resolution: 0.0078°C). The temperature probes, either 1.4 m or 1.6 m long, contain sensors spaced every 5 cm or 10 cm along their length. The temperature data are stored in compressed files following the format: DTP_snow_air_temperature_(site)_(start)_(end).zip, where site is either T27 or K64, and start and end represent the time series period. Within each ZIP file, individual CSV files are named by probe ID and contain temperature records at different heights above the ground surface.This dataset also includes derived snow depth time series over three snow seasons, estimated from temperature measurements. Snow depth was estimated by identifying the consecutive sensor pair that exhibited the largest drop in high-frequency temperature fluctuations (detailed in the methods). These data are stored in: Snow_depths_flags_(site)_(start)_(end).csv, which includes snow depth time series and corresponding quality flags (defined in the methods) from different probes. Additionally, the dataset includes derived metrics and supporting measurements at selected locations over two snow seasons, contributing to the manuscript of Wang et al., 2025. These locations were chosen based on the availability of high-quality snow depth time series during both seasons. The additional data include: (1) Air temperature proxies measured from the top sensors on the pole when they were not buried by snow, stored in Air_temperature_proxies_(site)_(start)_(end).csv (2) Ground interface temperature, recorded at 3 cm above the ground, stored in Ground_interface_temperature_(site)_(start)_(end).csv (3) Site characteristics, including vegetation height, elevation, and the topographic position index (TPI) within a 50 m radius, stored in Selected_probe_locations_gps_vegheight_tpi_elevation_(site).csv. These metrics were derived from 1 m resolution summer LiDAR-based digital elevation models and digital surface models from Singhania et al., 2023, DOI:10.5440/1832016. Metadata files include data descriptions (_dd.csv) for tabular data. All included files are listed and described in xxxx_flmd.csv.This dataset is an updated version of a previous archive (Wang et al., 2024b, DOI: 10.15485/2475020), incorporating multiple seasons and improved snow depth estimation. Please note that due to large amount of information present in this dataset, many specificities associated with the acquisition of snow temperature, air temperature proxy and estimation of snow depth, and the future archiving of additional datasets on the soil temperature, thaw depth and soil characteristics at these locations, the author would welcome being contacted by people planning to use this dataset.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

CCDC 2376631: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

catena-((mu-1,5-dihydro[1,2,3]triazolo[4,5-f]benzo↗

Auger@TA: In-situ Cross-Calibration of the World's Largest Cosmic Ray Observatories

The Pierre Auger Observatory (Auger) and the Telescope Array (TA) are the world's two largest ultra-high-energy cosmic ray (UHECR) observatories. They operate in the Southern and Northern hemispheres, respectively, at similar latitudes but with distinct surface detector (SD) designs. A significant challenge in studying UHECR physics across the full sky is the apparent discrepancy in flux measurements between the two experiments. This discrepancy could arise from astrophysical differences and/or systematic effects related to their detector designs and sensitivities to extensive air shower components. To address this, the Auger@TA working group aims to cross-calibrate the two observatories with a self-triggering micro-Auger array within the TA array. This micro-array consists of eight Auger Surface Detector (SD) stations equipped with Water Cherenkov Detectors (WCDs) and AugerPrime Surface Scintillator Detectors. Seven SD stations, configured with a centered-1-PMT design, are arranged in a hexagonal pattern with one station in the center, with 1.5 km spacing, mirroring the Auger layout. The eighth station, which features a standard 3-PMT Auger station, is located in conjunction with a TA detector at the center of the hexagon, forming a triplet for high-statistics and low-uncertainty cross-calibration. A custom communication system that uses readily available components enables seamless communication between stations and remote access to each station through a central computer. The micro-array is now fully deployed, and initial data-taking is about to start. This presentation will detail the instrumentation, communication systems, central data acquisition system, expected performance of the micro-array, and preliminary results as appropriate.

Mocellin, Adriel G.B. [Colorado School of Mines]↗

Integrated Transmission-Distribution Multi-Period Switching for Wildfire Risk Mitigation: Improving Speed and Scalability with Distributed Optimization: Preprint

With increasingly severe wildfire conditions driven by climate change, utilities must manage the risk of wildfire ignitions from electric power lines. During "public safety power shutoff'" events, utilities de-energize power lines to reduce wildfire ignition risk, which may result in load shedding. Distributed energy resources provide flexibility that can help support the system to reduce load shedding when lines are de-energized. We investigate a coordinated transmission-distribution optimization problem that balances wildfire risk mitigation and load shedding. We model distribution systems that include battery energy storage systems which may support loads when transmission lines are de-energized. This multi-period integrated transmission-distribution optimal switching problem jointly optimizes line switching decisions, the generators' setpoints, load shedding, and the batteries' states of charge, resulting in significant computational challenges. To improve scalability, we decompose the problem over both space and time and apply a distributed optimization algorithm. Using a large-scale synthetic California test case with realistic distribution models and real wildfire risk data, we show that distributed optimization can solve large-scale multi-period switching problems that are otherwise intractable for centralized solvers. We also discuss challenges and future directions for improving the distributed algorithm's convergence performance as the number of time periods increases.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Ab Initio-Based Bond Order Potential for Arsenene Polymorphs Developed via Hierarchical Reinforcement Learning

Arsenene, a less-explored two-dimensional material, holds the potential for applications in wearable electronics, memory devices, and quantum systems. This study introduces a bond-order potential model with Tersoff formalism, the ML-Tersoff, which leverages multireward hierarchical reinforcement learning (RL), trained on an ab initio data set. This data set covers a spectrum of properties for arsenene polymorphs, enhancing our understanding of its mechanical and thermal behaviors without the complexities of traditional models requiring multiple parameter sets. Our RL strategy utilizes decision trees coupled with a hierarchical reward strategy to accelerate convergence in high-dimensional continuous search spaces. Unlike the Stillinger-Weber approach, which demands separate formalisms for buckled and puckered forms, the ML-Tersoff model concurrently captures multiple properties of the two polymorphs by effectively representing the local environment, thereby avoiding the need for different atomic types. Here, we apply the ML model to understand the mechanical and thermal properties of the arsenene polymorphs and nanostructures. We observe an inverse relationship between the critical strain and temperature in arsenene. Thermal conductivity calculations in nanosheets show good agreement with ab initio data, reflecting a decrease in thermal conductivity attributable to increased anharmonic effects at higher temperatures. We also apply the model to predict the thermal behavior of arsenene nanotubes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cell-free bioelectrocatalytic platform for carbon dioxide reduction (Final Technical Report)

The University of Minnesota (UMN) EcoSynBio Team aimed to develop a cell-free, enzyme-based platform for the electro- biocatalytic conversion of CO2 into formate as a platform chemical for further upgrading. This type of bio electrocatalytic process delivers a clean product stream without the need for extensive separation from the electrolyte as in electrochemical synthesis and microbial processes. The reduction reaction is catalyzed by metal-dependent formate dehydrogenases (mFDHs) that are capable of efficient electrocatalytic CO2 reduction without the need of costly co-factors. The development of an efficient, scalable electrobiocatalytic process with high total turnover numbers and viable space time yields, however, was not without its challenges. The UM team has developed a protein-based scaffolding system that facilitates enzyme stabilization and attachment to electrodes along with electron transfer. Yet, although FDHs are highly promising enzymes for cell-free, electrobiochemical CO2 reduction, they are also greatly understudied and especially for applications in electrocatalysis. The UM team used the best described mFDH from Clostridium as its benchmark system and spent significant time and effort in attempting to replicate published data and finally, redesigned a recombinant production system for proper metal co-factor incorporation. The UM team has also identified a small set of new enzyme homologs from extreme microorganisms with superior stabilities that have yielded initial structural data for further engineering. In addition, a new bioelectrocatalytic reactor system has been developed that can be 3D printed and used for enzyme attachment to electrodes. In summary the project has generated critical basic information for the further development of this class of enzymes for the electricity driven reduction of CO2 into formate as platform chemical for upgrading into various other chemicals, including fuels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DiffLense: a conditional diffusion model for super-resolution of gravitational lensing data

Abstract Gravitational lensing data is frequently collected at low resolution due to instrumental limitations and observing conditions. Machine learning-based super-resolution techniques offer a method to enhance the resolution of these images, enabling more precise measurements of lensing effects and a better understanding of the matter distribution in the lensing system. This enhancement can significantly improve our knowledge of the distribution of mass within the lensing galaxy and its environment, as well as the properties of the background source being lensed. Traditional super-resolution techniques typically learn a mapping function from lower-resolution to higher-resolution samples. However, these methods are often constrained by their dependence on optimizing a fixed distance function, which can result in the loss of intricate details crucial for astrophysical analysis. In this work, we introduce DiffLense , a novel super-resolution pipeline based on a conditional diffusion model specifically designed to enhance the resolution of gravitational lensing images obtained from the Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP). Our approach adopts a generative model, leveraging the detailed structural information present in Hubble space telescope (HST) counterparts. The diffusion model, trained to generate HST data, is conditioned on HSC data pre-processed with denoising techniques and thresholding to significantly reduce noise and background interference. This process leads to a more distinct and less overlapping conditional distribution during the model’s training phase. We demonstrate that DiffLense outperforms existing state-of-the-art single-image super-resolution techniques, particularly in retaining the fine details necessary for astrophysical analyses.

Computer Science↗

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Recurrent convolutional neural networks for modeling nonadiabatic dynamics of quantum-classical systems

Recurrent neural networks (RNNs) have recently been extensively applied to model the time evolution in fluid dynamics, weather predictions, and even chaotic systems due to their ability to capture temporal dependencies and sequential patterns in data. Here we present an RNN model based on convolutional neural networks for modeling the nonlinear nonadiabatic dynamics of hybrid quantum-classical systems. The dynamical evolution of the hybrid systems is governed by equations of motion for classical degrees of freedom and von Neumann equation for electrons. The Physics-Aware Recurrent Convolution (PARC) neural network structure incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. Here, we apply our RNN approach to learn the space-time evolution of a one-dimensional semiclassical Holstein model after an interaction quench. For shallow quenches (small changes in electron-lattice coupling), the deterministic dynamics can be accurately captured using a single-CNN-based recurrent network. In contrast, deep quenches induce chaotic evolution, making long-term trajectory prediction significantly more challenging. Nonetheless, we demonstrate that the PARC-CNN architecture can effectively learn the statistical climate of the Holstein model under deep-quench conditions.

Holstein model↗

ON THE LANGUAGE OF RELIABILITY: A SYSTEM ENGINEER PERSPECTIVE

In its classical definition, risk is defined by three elements: what can go wrong, what are its consequences and how likely is it to occur. While this definition makes sense in a regulatory based framework to estimate risk associated to power plants (in terms of core damage frequency and large early release frequency), this approach does not provide a useful snapshot of the health of the plant. A possible alternate path can start by redefining the word “risk” to a broader meaning that better reflects the needs of a system health and asset management decision making process. Rather than asking how likely an event can occur (in probabilistic terms), we can ask how far this event is from occurring. We will show how, given the data available from plant equipment reliability and monitoring/diagnostic/prognostic centers, a margin can be described and determined for all type of maintenance approaches (e.g., corrective or predictive maintenance). We will show how to link SSC margin-based reliability models to system reliability models (i.e., fault trees) in order to assess system/plant health and how to perform margin-based system calculations. These calculations are not solved using classical probabilistic calculations applied to sets (as performed by any PRA code) but, instead, through metric spaces operations (i.e., distance/margin based approach).

97 - MATHEMATICS AND COMPUTING↗