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DOE OSTI2025

Filtered Rayleigh-Ritz is all you need

Recent work has shown that the (block) Lanczos algorithm can be used to extract approximate energy spectra and matrix elements from (matrices of) correlation functions in quantum field theory, and identified exact coincidences between Lanczos analysis methods and others. In this work, we note another coincidence: the Lanczos algorithm is equivalent to the well-known Rayleigh-Ritz method applied to Krylov subspaces. Rayleigh-Ritz provides optimal eigenvalue approximations within subspaces; we find that spurious-state filtering allows these optimality guarantees to be retained in the presence of statistical noise. We explore the relation between Lanczos and Prony's method, their block generalizations, generalized pencil of functions (GPOF), and methods based on the generalized eigenvalue problem (GEVP), and find they all fall into a larger "Prony-Ritz equivalence class", identified as all methods which solve a finite-dimensional spectrum exactly given sufficient correlation function (matrix) data. This equivalence allows simpler and more numerically stable implementations of (block) Lanczos analyses.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Generative AI in Supply Chain Management: Applications, Challenges, and Future Directions

Supply chain management (SCM) is undergoing rapid transformation due to increasing global complexity, demand volatility, and operational disruptions. Generative Artificial Intelligence (GenAI) has emerged as a powerful paradigm capable of synthesizing data, simulating operational scenarios, and enabling adaptive decision-making across supply chain networks. This paper presents a survey of GenAI’s role in SCM, focusing on its applications in predictive analytics, autonomous logistics, and fraud detection. Unlike traditional AI systems that rely primarily on predictive analytics, GenAI models, including large language models, generative adversarial networks, and diffusion-based architectures, enable the creation of synthetic supply chain scenarios and autonomous optimization strategies. This survey provides (1) a taxonomy of GenAI techniques for supply chain applications, (2) a comparative analysis of generative AI approaches with traditional machine learning, reinforcement learning, and blockchain-based methods, and (3) a discussion of key challenges such as data privacy, interpretability, and integration with legacy enterprise systems. Furthermore, we outline open research problems and propose directions for future research toward autonomous, resilient, and sustainable AI-driven supply chains.

15 - GEOTHERMAL ENERGY↗

DOE OSTI2026

Towards Generalizable and Efficient Circuit Topology Design: A Graph-Transformer-based Surrogate Model with Curriculum Learning

Unlike circuit parameter and sizing optimizations, the automated design of analog circuit topologies poses significant challenges for learning-based approaches. One challenge arises from the combinatorial growth of the topology space with circuit size, which limits the topology optimization efficiency. Moreover, traditional circuit evaluation methods are time-consuming, while the presence of data discontinuity in the topology space makes the accurate prediction of circuit performance exceptionally difficult for unseen topologies. To tackle these challenges, we design a novel Graph-Transformer-based Network (GTN) as the surrogate model for circuit evaluation, offering a substantial acceleration in the speed of circuit topology optimization without sacrificing performance. Our GTN model architecture is designed to embed voltage changes in circuit loops and current flows in connected devices, enabling accurate performance predictions for circuits with unseen topologies. To address the cold start problem when scaling GTN to large-scale circuits, we further introduce a curriculum learning strategy that progressively trains GTN from small-scale to large-scale circuits. This approach enables the model to first learn fundamental physical principles from simpler topologies and gradually adapt to complex configurations, effectively bridging the circuit complexity gap and improving prediction accuracy. Taking the power converter circuit design as an experimental task, our GTN model significantly outperforms an analytical approach and baseline methods directly utilizing graph neural networks. Furthermore, GTN achieves less than 5% relative error and 196× speed-up compared with high-fidelity simulation. Notably, our GTN surrogate model empowers an automatic circuit design framework to discover circuits of comparable quality to those identified through high-fidelity simulation while reducing the time required by up to 98.2%. With curriculum learning, the enhanced GTN achieves a 51% improvement for performance prediction of large-scale circuits compared to the GTN model without this strategy. These advancements establish GTN as a scalable framework for automated analog circuit design across varying circuit complexity levels.

Lu, Haoshu [New Jersey Institute of Technology (NJ↗

DOE OSTI2024

FARM supervisory capabilities for thermal energy storage

The FARM (Feasible Actuator Range Modifier) module is a component of the RAVEN-based FORCE framework for the analysis of Integrated Energy Systems (IES). FARM aids HERON in the solution of the power dispatch problem by evaluating feasible set-point signals to be issued to the control systems of the different IES unit components. Set-points need to satisfy limits on both production variables (i.e., the variables to be optimized such as the electrical power, etc.) and process variables tied to the service life of equipment (e.g., steam flowrate, vessel pressure, turbine firing temperature, etc.). To enforce all these limits, a two-stage approach is adopted. First, the power dispatcher algorithm in HERON module estimates set-points that meet the constraints on the production variables, e.g., power levels and power ramp rate limits. These constraints are called explicit constraints. Then, if necessary, FARM adjusts these set-points to ensure the respect of the limits on the process variables of interest, given the knowledge of the system dynamics acquired through machine learning algorithms. These constraints are called implicit constraints. From this standpoint, FARM constitutes a bridge between the HERON power dispatcher that adopts a simplified description of the IES unit (low-resolution physics) and the HYBRID high-fidelity models (high-resolution physics). In this report, an overview of the major capabilities of the latest release of FARM is provided, along with a summary of the tool demonstration campaign conducted at the Dynamic Energy Technology and Integration Laboratory (DETAIL) facility. These results assess the performance of the control system architecture embedding FARM both as a Validator of the HERON power dispatcher and as a real time Supervisory control scheme. Additionally, the report outlines the areas that FARM might benefit from, along with proposed solutions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

To What Extent Will Decarbonization Deepen the Conversation Between Industry and the Grid?

Decarbonization - the transition away from un-mitigated fossil fuel combustion throughout the economy - requires big changes from both power and process systems. On the power system side, those changes are expected to include large increases in variable generation, e.g., from wind and solar, which has near-zero marginal costs and at large shares can produce infrequent but consequential energy droughts. On the process systems side, industries are investigating their options for direct and indirect electrification, the latter exemplified by replacing fossil fuel inputs with zero-carbon, energy-carrying chemicals like hydrogen and ammonia produced via electrochemical processes. The economic features of these changes within the larger context of power and process systems suggest that their realization could be accompanied by a paradigm shift in how industrial facilities interact with the grid. For example, the dominant type of demand participation in power markets could change from today's focus on load reductions at peak times to a new focus on shifting electricity use, enabled in part by large-scale product storage, to take advantage of renewable energy that would otherwise be curtailed and to avoid consumption during high-price energy droughts. This talk will describe these and other possible design and operational approaches from grid and industrial economic perspectives, culminating in an enumeration of open problems that lie at the interface of today and tomorrow's power and process systems.

co-design↗

DOE OSTI2025

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

The efficient storage of hydrogen is a critical challenge in the quest for sustainable energy solutions. Current adsorbent-based methods achieve satisfactory storage densities predominantly under cryogenic temperatures and/or high pressures, which imposes problems with cost-efficient and safe implementation of this technology. Materials that can bind hydrogen gas reversibly at ambient temperatures and more moderate pressures could play a pivotal role in enabling hydrogen-powered technologies. In this study, we use reliable computational modeling to investigate two synthetically feasible paths for tuning the enthalpy of H2 binding in MFU-4-type metal–organic frameworks (MOFs), aiming to maximize usable capacity. This study examines MIM4 IICl3(bta)6 (bta– = benzotriazolate) Kuratowski-type clusters as a model for strong binding sites in MFU-4l frameworks. We systematically evaluate the impact of separately tuning the central MII metal ion (which plays a structural role) and the peripheral MI metal ion (which binds the substrate) on the energetics of H2 binding. Our computational study reveals that H2 binding at an MI site mostly follows the trend AgI < CuI < NiI < CoI < AuI while a larger central MII site generally weakens the H2 binding at a MI site. Importantly, we have identified three new combinations of MI and MII to achieve high fractional usable capacities of the total H2 adsorbed under a pressure swing from 5 to 100 bar at room temperature. Additionally, we examine the nature of the binding interaction between the peripheral metal atom and the hydrogen molecule. While charge transfer predominantly induces this interaction, for several atom combinations, a change in the polarization (associated with variations in the ionic radius of the MI binding atom) is another important factor for adjusting the strength of the interaction. We suggest that the proposed compositions of Kuratowski-type clusters are highly desirable synthetic targets for future laboratory study.

Tkachenko, Nikolay V↗

DOE OSTI2024

Carbon-sequestration gradient insulation composites

The massive use of carbon-sequestration building materials promises a potential global carbon sink in decarbonizing the building industry. Renewable biogenic materials from abundant agriculture waste for building practice have been around over thousands of years. However, in addition to their flammability and moisture problems, addressing their low thermal and structural performance is also becoming indispensable and urgent when it comes to environmentally sustainable and energy-efficient buildings. Here, we report a nature-inspired biogenic gradient insulation composite with an optimized silica concentration of 30 wt %, a density of 0.246 g/cm 3 , and a porosity of 86%. The gradient hybrid composite exhibits a thermal conductivity of 28.2 mW m -1 K -1 , which is the lowest achieved under optimal preparation conditions. Here, it also shows a flexural modulus of 590 MPa for the aerogel-rich layer without surface modification, and it demonstrates superior fire retardancy and superhydrophobicity after surface treatment.

36 MATERIALS SCIENCE↗

DOE OSTI2025

CryoDRGN-AI: neural ab initio reconstruction of challenging cryo-EM and cryo-ET datasets

Proteins and other biomolecules form dynamic macromolecular machines that are tightly orchestrated to move, bind, and perform chemistry. Cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET) can access the intrinsic heterogeneity of these complexes and are therefore key tools for understanding their function. However, 3D reconstruction of the collected imaging data presents a challenging computational problem, especially without any starting information, a setting termed ab initio reconstruction. Here, in this study, we introduce cryoDRGN-AI, a method leveraging an expressive neural representation and combining an exhaustive search strategy with gradient-based optimization to process challenging heterogeneous datasets. Using cryoDRGN-AI, we reveal new conformational states in large datasets, reconstruct previously unresolved motions from unfiltered datasets, and demonstrate ab initio reconstruction of biomolecular complexes from in situ data. With this expressive and scalable model for structure determination, we hope to unlock the full potential of cryo-EM and cryo-ET as a high-throughput tool for structural biology and discovery.

Levy, Axel [Stanford Univ., CA (United States); SL↗

DOE OSTI2024

Reducing measurement costs by recycling the Hessian in adaptive variational quantum algorithms

Abstract Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea originated with Adaptive Derivative-Assembled Problem-Tailored variational quantum eigensolver (ADAPT-VQE), an algorithm that iteratively grows the state preparation circuit operator by operator, with each new operator accompanied by a new variational parameter, and where all parameters acquired thus far are optimized in each iteration. In ADAPT-VQE and other adaptive VQAs that followed it, it has been shown that initializing parameters to their optimal values from the previous iteration speeds up convergence and avoids shallow local traps in the parameter landscape. However, no other data from the optimization performed at one iteration is carried over to the next. In this work, we propose an improved quasi-Newton optimization protocol specifically tailored to adaptive VQAs. The distinctive feature in our proposal is that approximate second derivatives of the cost function are recycled across iterations in addition to optimal parameter values. We implement a quasi-Newton optimizer where an approximation to the inverse Hessian matrix is continuously built and grown across the iterations of an adaptive VQA. The resulting algorithm has the flavor of a continuous optimization where the dimension of the search space is augmented when the gradient norm falls below a given threshold. We show that this inter-optimization exchange of second-order information leads the approximate Hessian in the state of the optimizer to be consistently closer to the exact Hessian. As a result, our method achieves a superlinear convergence rate even in situations where the typical implementation of a quasi-Newton optimizer converges only linearly. Our protocol decreases the measurement costs in implementing adaptive VQAs on quantum hardware as well as the runtime of their classical simulation.

Ramôa, Mafalda (ORCID:0000000302187801)↗

DOE OSTI2026

Constant Overhead Entanglement Distillation via Scrambling

High-fidelity quantum entanglement enables key quantum networking capabilities such as secure communication and distributed quantum computing, but long-distance entanglement distribution is limited by noise and loss. Entanglement distillation protocols address this problem by extracting high-fidelity Bell pairs from multiple noisy ones. The primary objective is minimizing the resource overhead: the number of noisy input pairs needed to distill each high-fidelity output pair. While protocols achieving optimal overhead are known in theory, they often require complex decoding operations that make practical implementation challenging. We circumvent this challenge by introducing protocols that use quantum scrambling—the spreading of quantum information under chaotic dynamics—through random Clifford operations. Based on this scrambling mechanism, our protocol maintains asymptotically constant overhead, independent of the desired output error rate $\bar{𝜖}$ , and can be implemented with shallow quantum circuits of depth 𝑂⁡(poly log log⁡ $\bar{𝜖}$ −1 ) and memory 𝑂⁡(poly log⁡ $\bar{𝜖}$ −1 ). Our protocol remains effective even with noisy quantum gates. By incorporating error correction, our protocol achieves state-of-the-art performance: starting with pairs of 10% initial infidelity, we require only seven noisy inputs per output pair to distill a single Bell pair with infidelity $\bar{𝜖}$ =10 −12 , substantially outperforming existing schemes. We demonstrate the utility of our protocols for quantum repeater networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Patch2Self2: Self-supervised Denoising on Coresets via Matrix Sketching

Diffusion MRI (dMRI) non-invasively maps brain white matter yet necessitates denoising due to low signal-to-noise ratios. Patch2Self (P2S) employing self-supervised techniques and regression on a Casorati matrix effectively denoises dMRI images and has become the new de-facto standard in this field. P2S however is resource intensive both in terms of running time and memory usage as it uses all voxels (n) from all-but-one held-in volumes (d-1) to learn a linear mapping Phi : \mathbb R ^ n x(d-1) \mapsto \mathbb R ^ n for denoising the held-out volume. The increasing size and dimensionality of higher resolution dMRI acquisitions can make P2S infeasible for large-scale analyses. This work exploits the redundancy imposed by P2S to alleviate its performance issues and inspect regions that influence the noise disproportionately. Specifically this study makes a three-fold contribution: (1) We present Patch2Self2 (P2S2) a method that uses matrix sketching to perform self-supervised denoising. By solving a sub-problem on a smaller sub-space so called coreset we show how P2S2 can yield a significant speedup in training time while using less memory. (2) We present a theoretical analysis of P2S2 focusing on determining the optimal sketch size through rank estimation a key step in achieving a balance between denoising accuracy and computational efficiency. (3) We show how the so-called statistical leverage scores can be used to interpret the denoising of dMRI data a process that was traditionally treated as a black-box. Experimental results on both simulated and real data affirm that P2S2 maintains denoising quality while significantly enhancing speed and memory efficiency achieved by training on a reduced data subset.

Fadnavis, Shreyas↗

DOE OSTI2024

ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis

Abstract We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy‐to‐call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.

Johnson, Matthew S.↗

DOE OSTI2026

User Manual - HydraGNN v5.0: Distributed Implementation of Multi-Tasking Graph Neural Networks

This document serves as the user manual for HydraGNN v5.0, a scalable graph neural network (GNN) architecture for simultaneous prediction of multiple target properties using multi-task learning (MTL). This version of HydraGNN has been developed primarily to support the development, training, and deployment of predictive graph-based deep learning (DL) models for atomistic materials modeling. HydraGNN is templated over 13 message-passing policies, including invariant models (GIN, PNA, PNAPlus, GAT, MFC, CGCNN, SAGE, SchNet, DimeNet) and equivariant models (EGNN, PNAEq, PAINN, MACE), and supports distributed training via distributed data parallelism (DDP), DeepSpeed, and Fully Sharded Data Parallelism (FSDP) on leadership-class supercomputers. Although HydraGNN can be applied to problems beyond atomistic materials modeling, its current use is confined to homogeneous graphs. Additional capabilities include machine-learned interatomic potentials with energy-conserving forces, General, Powerful, and Scalable Graph Transformer (GraphGPS) global attention, periodic boundary conditions, hyperparameter optimization, mixed-precision training, and uncertainty quantification.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Physics-informed Deep Reinforcement Learning-based Control in Power systems

Incorporating physics information into the deep reinforcement learning (DRL) process is a promising approach for addressing the challenges faced in learning-based control design problems for physical systems. Power grid dynamics, being a physical system, adheres to specific physical laws, constraints, as well as operational and control rules. Therefore, consideration of such physics-based law improves the learning process drastically. In general, traditional grid control schemes rely on rule-based mechanisms that cannot adapt to changing operating conditions. To improve the adaptability and computation time, recent research has seen a surge of DRL-based applications in power grid control. A generic DRL-based control design imposes the system performance requirements through the design of reward functions. In some cases, some of the important physics information is injected through this reward function. However, due to the complex dynamics and large state-action space, learning an optimal DRL policy often becomes challenging. Inspired by the latest developments in general machine learning (ML) research, power system researchers have been investigating more direct ways of incorporating physics knowledge into DRL training. This chapter specifically focuses on these aspects of physics-informed DRL designs in grid control. It discusses the significance, applications, research gaps, and open problems that need to be addressed in future research.

artificial intelligence, machine learning↗

DOE OSTI2026

Learning to Trigger: Reinforcement Learning at the Large Hadron Collider

High-throughput scientific facilities such as the Large Hadron Collider depend on real-time event filtering (\textit{triggering}) under tight constraints on bandwidth, latency, and storage. In practice, trigger menus are largely static and hand-tuned and can become suboptimal as detector conditions, pileup, and background composition drift over time. We cast online threshold tuning as a sequential decision-making problem: a reinforcement learning agent ingests streaming summaries of recent rates and signal-sensitive features and updates trigger thresholds to maximize signal efficiency while tracking a target background rate within a tolerance band. We adapt Group-Filtered Policy Optimization (GFPO) to streaming control and introduce two variants (GFPO-F, GFPO-FR) that enforce background rate feasibility during training. On a benchmark that emulates realistic collider operation, we study two representative triggers: a total transverse energy ($H_{T}$) trigger sensitive to pileup variation, and an anomaly-detection (AD) trigger based on reconstruction loss for rare or non-standard signatures. On Monte Carlo streams, our agent increases the fraction of in-tolerance time intervals by 48% ($H_T$) and 28% (AD), with a cumulative gain of up to 2% in signal efficiency on those in-tolerance intervals. Transferring from simulation to \emph{real} collision data (CMS Run 283408), the same agent, without fine-tuning, achieves a 56% ($H_T$) and 28% (AD) in-tolerance improvement over baselines, with further signal-efficiency gain on both triggers. To our knowledge, this is the \emph{first} demonstration of RL-based trigger control on real Large Hadron Collider collision data. Code is available at https://github.com/Zixind/GFPO_LHC (see repo for details).

Ding, Zixin [Chicago U.]↗

DOE OSTI2025

A Reinforcement Learning Approach to Augment Conventional PID Control in Nuclear Power Plant Transient Operation

The ability of nuclear reactors to operate their power conversion cycles more flexibly will enhance their value to energy grids with variable pricing. Current nuclear control systems are typically classical controllers that are often based on proportional-integral-derivative (PID) control. This paper presents a method of augmenting the existing PID control for difficult transient operations in nuclear power plants using a reinforcement learning–derived feedforward signal applied in real time. The agents, which are trained on a test thermal load-following problem, are designed to improve steam generator outlet temperature control for a range of fast load-following scenarios covering ramp rates from 9%/min to 15%/min. Several reinforcement learning algorithms were initially investigated for the training of the feedforward agents with deep Q-learning (DQN) and proximal policy optimization (PPO) networks, which were found to be the most promising. The DQN controllers utilize discrete actions, giving them a better disturbance rejection at steady state but inconsistent response to initial temperature deviations. In contrast, PPO-trained agents, which take continuous actions except for a dead zone around zero, were shown to have the best combination of high disturbance rejection at steady state and good tracking of the desired temperature value. The ability of the PPO agent was also examined, with the average time of decision making found to be on the order of 1 ms. The fault properties of the controller under the loss of the reinforcement learning agent feedforward signal were also examined. The controller showed strong performance in situations of “no-signal” faults. but was less good at handling “stuck-at” faults, where the feedforward signal remains at a set value. In both cases, however, the PID was able to successfully maintain stability, eventually returning the system to a steady state. It is hoped that this work will allow for the proposed control architecture to be examined for more difficult control problems such that it may eventually be used to adapt existing nuclear plants for more aggressive load-following on grids of the future.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Bent Crystal Channeling for Optimized Beam Shadowing and Proton Extraction at Mu2e

The Mu2e experiment is designed to investigate the CLFV through the observation of a neutrinoless muon-to-electron conversion in the field of an Al nucleus. The observation of such a process would be clear evidence of physics beyond the standard model. Due to the rarity of this process, a cutting-edge, intense muon beam is required to achieve an improvement of the current single-event sensitivity by 4 orders of magnitude. To achieve this goal, a primary proton beam with 8 GeV is extracted from the Fermilab Delivery Ring using the slow resonant extraction technique. Mu2e requires ~3.6x10$^{20}$ protons-on-target to meet its goal; hence, it is crucial to minimize the extraction losses. An important source of such losses are the particles impacting on the electrostatic septum blade. A very promising solution to the problem lies in the beam shadowing scheme tested at CERN SPS. In this approach, a bent crystal is strategically placed upstream of the septum, deflecting particles from the blade at a precise angle via the phenomenon of channeling. As a result, a zone with reduced particle flux is created downstream of the crystal, safeguarding the septum anode by minimizing interactions with the beam. This work explores the optimization of beam shadowing design and the process in the manufacturing and characterization of the bent crystal sample. It emphasizes the promising role of channeling in bent crystals, and it underscores the significant potential of channeling in bent crystals to assist the Mu2e experiment.

Fedeli, Pierluigi [Ferrara U.; INFN, Ferrara] (ORC↗

DOE OSTI2025

Machine learning for reparameterization of multi-scale closures

Scientific machine learning (ML) is becoming increasingly useful in learning closure models for multi-scale physics problems; however, many ML approaches require a vast array of training data and can struggle with generalization and interpretability. Here, rather than learning an entire closure operator, we adopt an existing reduced-dimension model of the microphysics and learn an optimal re-parameterization of the solver. We demonstrate two approaches for training the reduced dimension closure model (1) an a priori method that optimizes the closure parameterization and the neural network parameters separately and (2) an a posteriori method that simultaneously optimizes both. Using the simulation of biomass pyrolysis as a motivating example, we show that the a posteriori method achieves better target losses and is less dependent on training dataset size for generalizability. We then demonstrate the impact that implementing this reparameterization has at the macroscale, showing improved predictive performance with no modification to the underlying macroscale solvers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗