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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper III: Cosmological Structure and Predictions

This paper develops the cosmological consequences of the replication-driven cosmogenesis framework introduced in Paper I and the emergent geometric structure established in Paper II. After the replication epoch freezes out, the coherent sector occupies a finite spectral band and contains a population of excited states. The relaxation of these excited coherent configurations does not produce coherent radiation; instead, all released energy flows into the incoherent substrate, where the randomizer acts as a rapid phase-scrambling mechanism. This process generates an effectively thermal radiation bath, providing a natural reheating mechanism that requires neither inflaton oscillations nor scalar-field potentials, and can be contrasted with standard scenarios of nonperturbative reheating dynamics. Subsequent symmetry-breaking transitions in the coherent vacuum inject additional radiation, yielding a multi-stage thermal history with well-defined energy transfers. We derive the effective equations of state for each component—the cosmological vacuum, the coherent vacuum, and the radiation bath—and show how their interplay produces an FRW-like expansion. The discrete sequence of coherent-state relaxations imprints a distinctive multi-peaked stochastic gravitational-wave background, whose spectral structure reflects the underlying hierarchy of coherent frequencies. Potential observational signatures in the LISA and mid-band frequency ranges are highlighted, providing concrete avenues to test this replication-based cosmological framework in the context of standard cosmological gravitational-wave backgrounds and LISA-oriented forecasts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper II: Local Geometry and Metric Structure

This paper develops the geometric sector of the replication-driven cosmogenesis framework introduced in Paper I. Starting from a pre-geometric spectral substrate and a minimal set of replication axioms, we show how coherent self-replicating units generate a spatial adjacency graph whose continuum limit acquires an effective Riemannian structure. The replication dynamics determines a characteristic correlation length that seeds the local metric, while overlap relations among coherent units produce an isotropic neighborhood geometry with an emergent dimensionality $d_{\rm eff}\simeq 3$ across a broad range of replication factors. As replication slows and causal order stabilizes, a limiting signal speed $c_\ast$ appears, providing the basis for the Lorentzian structure of spacetime without assuming a pre-existing light cone. We derive conditions under which the adjacency graph converges to a smooth three-dimensional manifold, describe the transition from Euclidean to Lorentzian propagation, and identify geometric invariants controlled by the replication parameters. This work establishes the geometric and causal layer of the replication cosmogenesis program, bridging the spectral axioms of Paper I to the cosmological dynamics explored in Paper III.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper I: Foundations and Replication Dynamics

We develop a pre-geometric cosmological framework in which existence is identified with a finite amount of unstructured energy possessing vibration as its only intrinsic property. This vibrational substrate occupies an open, bounded spectral interval $(\omega_{\min},\omega_{\max})$, ensuring finiteness of total energy and excluding infinitely stable configurations. The substrate evolves under two fundamental and competing tendencies---excitation, which amplifies coherence, and randomization, which scrambles it. Their balance produces a metastable unstructured regime in which rare fluctuations may form long-lived self-consistent spectral configurations. Because the substrate is finite and subject to competing order--disorder dynamics, no coherent configuration can be perpetually stable. We show that the only mechanism capable of sustaining long-lived organization is a replication instability: a coherent unit may reproduce into multiple offspring according to a general $1\!\to n$ rule. Replication consumes energy from the finite substrate, breaks the metastable symmetry, and induces a discrete notion of event time through the replication tick $\Delta\tau$. Temporal succession is defined through correlation ordering of spectral microstates, producing an intrinsic pre-causal structure. The compactness of the spectral domain imposes minimal and maximal timescales, bounds the internal coherence of emergent units, and limits their proliferation. These spectral constraints serve as precursors for the emergence of geometry, adjacency, and a limiting propagation speed, developed in subsequent papers of this series. Paper I provides the foundational axioms (PG1--PG9) governing the spectral substrate, its metastable dynamics, the formation of coherent units, and the necessity of replication, establishing a fully pre-geometric stage from which causal and geometric structure naturally emerge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

AI-assisted object condensation clustering for calorimeter shower reconstruction at CLAS12

Several nuclear physics studies using the CLAS12 detector rely on the accurate reconstruction of neutrons and photons from its forward angle calorimeter system. These studies often place restrictive cuts when measuring neutral particles due to an overabundance of false clusters created by the existing calorimeter reconstruction software. In this work, we present a new AI approach to clustering CLAS12 calorimeter hits based on the object condensation framework. The model learns a latent representation of the full detector topology using GravNet layers, serving as the positional encoding for an event’s calorimeter hits which are processed by a Transformer encoder. This unique structure allows the model to contextualize local and long range information, improving its performance. Evaluated on one million simulated $e^-$ $+$ $p$ collision events, our method significantly improves cluster trustworthiness: the fraction of reliable neutron clusters, increasing from 8.88% to 30.73%, and photon clusters, increasing from 51.07% to 64.73%. In conclusion, our study also marks the first application of AI clustering techniques for hodoscopic detectors, showing potential for usage in many other experiments.

Calorimeters↗
DOE OSTI2026

AI-assisted rapid crystal structure generation towards a target local environment

In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy minimization methods. Emerging artificial intelligence (AI) generative models have shown great promise in rapidly generating realistic crystals, but they typically handle only a few tens of atoms per unit cell. To overcome this limitation, we introduce a symmetry-informed approach, the Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal). Our method generates initial structures using AI models trained on an augmented dataset, and then optimizes them using structure descriptors rather than energy-based optimization. We demonstrate its effectiveness by expanding from 25 known low-energy sp2 carbon allotropes to over 1700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and battery materials.

Ridwan, Osman Goni [University of North Carolina a↗
DOE OSTI2026

Towards AI-assisted neutrino flavor theory design

Particle physics theories, such as those which explain neutrino flavor mixing, arise from a vast landscape of model-building possibilities. A model’s construction typically relies on the intuition of theorists. It also requires considerable effort to identify appropriate symmetry groups, assign field representations, and extract predictions for comparison with experimental data. We develop Autonomous Model Builder (AMBer), a framework in which a reinforcement learning agent interacts with a streamlined physics software pipeline to search these spaces efficiently. AMBer selects symmetry groups, particle content, and group representation assignments to construct models while minimizing the number of free parameters introduced. We validate our approach in well-studied regions of theory space and extend the exploration to a previously unexamined symmetry group. While demonstrated in the context of neutrino flavor theories, this approach of reinforcement learning with physics software feedback may be extended to other theoretical model-building problems in the future.

Baretz, Jason Benjamin↗
DOE OSTI2025

Executive Summary for the DOE Genesis Mission AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Framework

This document provides a concise overview of a research program developed in support of the DOE Genesis Mission, illustrating how a modern semantic AI system can accelerate conceptual exploration in fundamental physics. The work summarized here accompanies three Fermilab Technical Notes that present a speculative—yet rigorously structured—framework for a pre-geometric cosmology emerging from a finite spectral substrate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

The Perils of AI-Assisted Time Conversion Critical Errors in J2000 Time to UNIX/UTC Conversions Using AI Assistants (Technical Memorandum)

This memo addresses a critical issue encountered when using AI assistants for time system conversions, specifically converting data tagged with J2000 seconds through UNIX time to UTC. Initial AI responses to this common conversion task were fundamentally incorrect, with errors exceeding 37 seconds - enough to cause significant issues in many applications. This document demonstrates the problem, quantifies the error, and provides best practices for using AI tools safely in technical work. Both Claude 4.5 Sonnet and ChatGPT GPT-5.5 Thinking gave the same answer.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Artificial Intelligence in Nuclear Safeguards; Evaluating Safeguards and Security Risks and Benefits for Advanced and Small Modular Reactor Deployments

Rapidly growing interest in advanced and small modular reactor (A/SMR) technologies presents challenges as well as opportunities for implementing international safeguards and security. A/SMR deployments are expected to be more numerous, more geographically dispersed, and more varied in their designs, placing new demands on the data systems and analytical tools used to support oversight (Alberti et al., 2023; Canadian Nuclear Safety Commission et al., 2024). Because of this variability, the importance and reliance on data systems for A/SMR deployments is expected to be higher than for previous reactor generations. Artificial Intelligence and Machine Learning (AI/ML) offer potential capabilities to address the high variability inherent in A/SMR technology. The beneficiaries of AI-assisted tools include facility operators, government regulators, IAEA inspectors, and A/SMR vendors. This report analyzes how AI/ML-assisted technologies can strengthen the implementation of IAEA safeguards and security measures. It also identifies AI-assisted tools to strengthen operator, facility, and regulator knowledge management practices and examines the potential risks AI/ML-based tools may introduce to IAEA safeguards and security efforts. It concludes with a set of hypothetical, standards-style requirements for AI/ML systems used in safeguards contexts, grounded in an inspector-centric view of system verification. Despite the potential benefits of AI/ML systems, understanding potential intentional and unintentional failure modes is critical for ensuring adequate protection of nuclear materials and facilities. Unique features of A/SMRs including sealed cores, remote and novel paradigms of operation, off-site reactor fabrication, novel fuel forms, and varied refueling requirements, introduce challenges for traditional safeguards technological approaches (Pensado et al., 2024; Federation of American Scientists, 2025). AI/ML systems deployed to address these challenges may introduce new risks requiring systematic evaluation rooted in both AI-specific risk frameworks, such as the NIST AI Risk Management Framework (NIST AI RMF), and established cyber risk management standards such as NIST SP 800-30 (National Institute of Standards and Technology [NIST], 2023; NIST, 2012).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Agentic framework for programmatic crystal structure generation using a fine-tuned worker–supervisor large language model

Platinum group metals (PGMs) underpin many catalytic technologies but face severe supply constraints, motivating the search for alternative materials and computational methods to accelerate discovery. While atomistic simulation tools such as Pymatgen and ASE have streamlined structure manipulation, they require detailed inputs, limiting accessibility for experimentalists and slowing early-stage exploration. Here, in this study, we present an AI-driven agentic framework that orchestrates worker–supervisor large language models (LLMs). The worker translates natural-language prompts of varying abstraction into valid crystallographic structures using a compact LLM fine-tuned with low-rank adaptation on a curated text–code–CIF dataset, emphasizing energy-efficient training. Benchmarking against the baseline CodeGen-350M-mono model shows that fine-tuning reduces hallucination rates from 100% to as low as 5% and improves structural match accuracy to up to 82% for fully specified inputs. Accuracy declines with decreasing prompt detail but remains nontrivial even when only stoichiometry and space group are provided, underscoring the LLM’s capacity for crystallographic inference. The supervisor Claude LLM evaluates the outputs and triggers iterative refinement through the worker’s built-in structure manipulation capabilities (e.g., supercell scaling, strain, vacancy, and substitution operations). We further demonstrate use cases for technologically relevant catalysts, including IrO 2 , pyrochlore Pb 2 Ir 2 O 7 , Ni 2 FeO 4 , and Ni 3 Mo, where the framework generates physically consistent structures that can be refined via geometry optimization. This work introduces a low-energy, language-driven pathway for integrating human and machine intelligence in materials design, paving the way for AI-assisted synthesis planning and high-throughput screening of complex oxides.

AI agent↗
DOE OSTI2026

MCP-enabled agentic AI workflow for building energy modelling: framework and use cases

Traditional building energy modelling workflows remain labor-intensive and error-prone, requiring specialized expertise that limits broader adoption. This paper introduces a novel Model Context Protocol (MCP)-enabled framework that connects AI assistants to EnergyPlus through MCP, a standardized interface for tool invocation and context management. Two complementary integration paradigms are presented and compared: conversational integration, where users interact through natural language while an AI assistant orchestrates MCP tools on demand, and agentic workflow integration, where specialized agents coordinate autonomously to complete multi-step tasks. Using an experimental testbed for residential buildings, the end-to-end workflows are demonstrated. The conversational approach reduced typical inspection and modification tasks from 1-2 h to under 15 min, while maintaining full transparency through visible tool invocations. The agentic approach automated parametric analysis. These demonstrations establish MCP as a foundational layer for AI-assisted building energy modelling, enabling natural language interactions with simulation tools while preserving professional oversight and decision-making authority.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Dual Context: Leveraging Structured Application Context for Code Generation and Runtime Feature Activation via Chat Interfaces

Integrating artificial intelligence (AI) capabilities into software applications typically involves two common paths. For developers, AI assists in generating and documenting source code and other related software engineering efforts. For users, AI assists them through question-and-answer exchanges via chatbots. Both approaches have their value, but neither effectively leverages the modularity of component-based architectures that modern web application frameworks offer. We implement a proof of concept within a centralized suite of applications used for the Atmospheric Radiation Measurement (ARM) Data Center Operational Tools, where we introduce a third integration path through the ARM Context Engine (ACE). ACE is a context driven system that uses structured contextual specifications to enable Large Language Models (LLMs) to render interactive and feature-rich user interface (UI) components directly within chat responses, alongside or in place of conventional text outputs. These specifications serve two important purposes across what we call code context and UI context. Code context provides AI-assisted development tools with structured application knowledge beyond raw code, including component relationships, architectural patterns and schematic information, enabling the generation of consistent, well-structured code. UI context defines the rules for enabling and rendering component features at runtime based on the user's natural language input, allowing end users to activate capabilities such as data export, filtering, and pagination within chat responses, without requiring code changes or redeployment. We demonstrate, through a comparative evaluation against general-purpose AI chatbots, that context-driven component rendering provides interactive capabilities that text-based responses cannot replicate, including deterministic component behavior, application-consistent design language, and on-demand feature activation. A development effort comparison further shows that features that traditionally require multi-step development cycles can be activated with a single naturallanguage request. In this ongoing work, we present ACE as an emerging approach to AI integration that positions modular, well-documented software architecture as the foundation for AI-ready applications. ACE treats context as a shared resource across both development and user-facing AI, bringing cohesion to conventionally disconnected efforts, bridging developer tooling and end-user capabilities within a single framework.

Tadimeti, Vijay [ORNL]↗
DOE OSTI2026

iDDS: intelligent distributed dispatch and scheduling for workflow orchestration

The intelligent distributed dispatch and scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating data-aware execution, conditional logic, and programmable workflows, enabling automation of complex and dynamic processing pipelines. Originally developed for the ATLAS experiment at the large hadron collider, iDDS has evolved into an experiment-agnostic platform that supports both template-driven workflows and a Function-as-a-Task model for Python-based orchestration. This paper presents the architecture and core components of iDDS, highlighting its scalability, modular message-driven design, and integration with systems such as PanDA and Rucio. We demonstrate its versatility through real-world use cases: fine-grained tape resource optimization for ATLAS, orchestration of large Directed Acyclic Graph (DAG) workflows for the Rubin Observatory, distributed hyperparameter optimization for machine learning applications, active learning for physics analyses, and AI-assisted detector design at the electron–ion collider. By unifying workload scheduling, data movement, and adaptive decision-making, iDDS reduces operational overhead and enables reproducible, high-throughput workflows across heterogeneous infrastructures. We conclude with current challenges and future directions, including interactive, cloud-native, and serverless workflow support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

AstraAI v1

AstraAI is an open-source, structure-aware AI coding agent designed for large scientific and DOE-HPC codebases such as AMReX-based applications. Unlike general-purpose coding assistants, AstraAI combines retrieval-augmented generation (RAG) with compiler-level Abstract Syntax Tree (AST) analysis to perform precise, scope-constrained code modifications. It identifies exact function spans, enforces locality of edits, and maintains cross-file invariants, enabling deterministic and build-safe transformations in complex C++/GPU environments. AstraAI is intended for developers working on large, evolving HPC frameworks where correctness, reproducibility, and structural integrity are critical. Typical use cases include modifying physics kernels, updating GPU device lambdas, and performing multi-file refactors without breaking compilation or runtime semantics. Compared to conventional LLM-based coding agents - even those with repository access - AstraAI provides structural guarantees rather than free-form text patches. It minimizes unintended diffs, prevents scope drift, preserves formatting and build stability, and reduces structural hallucinations. By integrating compiler tooling directly into the generation loop, AstraAI transforms AI-assisted coding from probabilistic text editing into deterministic, structure-preserving program transformation suitable for mission-critical scientific software.

Natarajan, Mahesh [Lawrence Berkeley National Labo↗
DOE OSTI2026

TETA Autoresearch [SWR-26-089]

TETA Autoresearch is a template repository based on github.com/karpathy/autoresearch for AI-assisted research science in the TETA group in the Center for Integrated Mobility Sciences (CIMS) center at the National Laboratory of the Rockies. This software is a template for running autonomous research experiments that iteratively improve an ML model for a single optimization objective. Two execution modes share one harness: LLM mode - an agent (e.g. Claude Code) edits a scaffold train.py one change at a time, tagging each experiment, logging reasoning, and pushing results. Defined by program.md. Optimizer mode - an Optuna-backed driver (TPE / CMA-ES / Random) iterates over a domain-defined search space. Defined by optimizers/. RouteE (vehicle energy prediction) is the reference domain under domains/routee/. Adding a new domain is mechanical - see EXTENDING.md.

Reinicke, Nicholas [National Laboratory of the Roc↗
DOE OSTI2026

Hydrogen Education for a Decarbonized Global Economy (H 2 EDGE) (Final Technical Report)

The energy sector is undergoing rapid growth and transformation, creating urgent demand for a skilled workforce to support emerging technologies and resilient systems. Hydrogen is an emerging solution for “hard to abate” sectors, including heavy industry and transportation that also provides optionality for the electric system and enables long‑duration energy storage. As hydrogen scales from traditional industrial uses to new applications, success depends on knowledgeable engineers, technicians, planners, and operators safely deploying hydrogen technologies across the full value chain: production, delivery, storage, and end use. The H 2 EDGE initiative, funded by the U.S. Department of Energy’s Hydrogen and Fuel Cell Technologies Office from 2020 to 2025, was launched to prepare people for careers hydrogen and related technologies. Through its interactive approach, H 2 EDGE equipped stakeholders with knowledge and tools to build a reliable and sustainable energy future together. H 2 EDGE built a national network of academic and industry partners to deliver modular training, share open-access curricula, and engage diverse talent pipelines. The program leveraged EPRI’s extensive industry membership and expanded on the train-the-trainer model of the GridEd program to connect educators, employers, and community organizations across all regions of the U.S. New methods were introduced to more systematically map hydrogen competencies and assess curricula using traditional and AI-assisted approaches. Outcomes included delivery of professional short courses, developing university curriculum, sponsoring faculty and student projects, and engaging stakeholders through workshops, site tours, and webinars.

08 HYDROGEN↗