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DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗

DOE OSTI2024

The safety of magnetic resonance imaging contrast agents

Gadolinium-based contrast agents are increasingly used in clinical practice. While these pharmaceuticals are verified causal agents in nephrogenic systemic fibrosis, there is a growing body of literature supporting their role as causal agents in symptoms associated with gadolinium exposure after intravenous use and encephalopathy following intrathecal administration. Gadolinium-based contrast agents are multidentate organic ligands that strongly bind the metal ion to reduce the toxicity of the metal. The notion that cationic gadolinium dissociates from these chelates and causes the disease is prevalent among patients and providers. We hypothesize that non-ligand-bound (soluble) gadolinium will be exceedingly low in patients. Soluble, ionic gadolinium is not likely to be the initial step in mediating any disease. The Kidney Institute of New Mexico was the first to identify gadolinium-rich nanoparticles in skin and kidney tissues from magnetic resonance imaging contrast agents in rodents. In 2023, they found similar nanoparticles in the kidney cells of humans with normal renal function, likely from contrast agents. We suspect these nanoparticles are the mediators of chronic toxicity from magnetic resonance imaging contrast agents. This article explores associations between gadolinium contrast and adverse health outcomes supported by clinical reports and rodent models.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1993

Agent oriented programming: An overview of the framework and summary of recent research

This is a short overview of the agent-oriented programming (AOP) framework. AOP can be viewed as an specialization of object-oriented programming. The state of an agent consists of components called beliefs, choices, capabilities, commitments, and possibly others; for this reason the state of an agent is called its mental state. The mental state of agents is captured formally in an extension of standard epistemic logics: beside temporalizing the knowledge and belief operators, AOP introduces operators for commitment, choice and capability. Agents are controlled by agent programs, which include primitives for communicating with other agents. In the spirit of speech-act theory, each communication primitive is of a certain type: informing, requesting, offering, etc. This document describes these features in more detail and summarizes recent results and ongoing AOP-related work.

Shoham, Yoav↗

NASA NTRS1994

Instructable autonomous agents

In contrast to current intelligent systems, which must be laboriously programmed for each task they are meant to perform, instructable agents can be taught new tasks and associated knowledge. This thesis presents a general theory of learning from tutorial instruction and its use to produce an instructable agent. Tutorial instruction is a particularly powerful form of instruction, because it allows the instructor to communicate whatever kind of knowledge a student needs at whatever point it is needed. To exploit this broad flexibility, however, a tutorable agent must support a full range of interaction with its instructor to learn a full range of knowledge. Thus, unlike most machine learning tasks, which target deep learning of a single kind of knowledge from a single kind of input, tutorability requires a breadth of learning from a broad range of instructional interactions. The theory of learning from tutorial instruction presented here has two parts. First, a computational model of an intelligent agent, the problem space computational model, indicates the types of knowledge that determine an agent's performance, and thus, that should be acquirable via instruction. Second, a learning technique, called situated explanation specifies how the agent learns general knowledge from instruction. The theory is embodied by an implemented agent, Instructo-Soar, built within the Soar architecture. Instructo-Soar is able to learn hierarchies of completely new tasks, to extend task knowledge to apply in new situations, and in fact to acquire every type of knowledge it uses during task performance - control knowledge, knowledge of operators' effects, state inferences, etc. - from interactive natural language instructions. This variety of learning occurs by applying the situated explanation technique to a variety of instructional interactions involving a variety of types of instructions (commands, statements, conditionals, etc.). By taking seriously the requirements of flexible tutorial instruction, Instructo-Soar demonstrates a breadth of interaction and learning capabilities that goes beyond previous instructable systems, such as learning apprentice systems. Instructo-Soar's techniques could form the basis for future 'instructable technologies' that come equipped with basic capabilities, and can be taught by novice users to perform any number of desired tasks.

Huffman, Scott Bradley↗

NASA NTRS2000

A Cybernetic Approach to the Modeling of Agent Communities

In an earlier paper [1] examples of agent technology in a NASA context were presented. Both groundbased and space-based applications were addressed. This paper continues the discussion of one aspect of the Goddard Space Flight Center's continuing efforts to develop a community of agents that can support both ground-based and space-based systems autonomy. The paper focuses on an approach to agent-community modeling based on the theory of viable systems developed by Stafford Beer. It gives the status of an initial attempt to capture some of the agent-community behaviors in a viable system context. This paper is expository in nature and focuses on a discussion of the modeling of some of the underlying concepts and infrastructure that will serve as the basis of more detailed investigative work into the behavior of agent communities. The paper is organized as follows. First, a general introduction to agent community requirements is presented. Secondly, a brief introduction to the cybernetic concept of a viable system is given. This concept forms the foundation of the modeling approach. Then the concept of an agent community is modeled in the cybernetic context.

Truszkowski, Walt↗

NASA NTRS2002

Brahms Mobile Agents: Architecture and Field Tests

We have developed a model-based, distributed architecture that integrates diverse components in a system designed for lunar and planetary surface operations: an astronaut's space suit, cameras, rover/All-Terrain Vehicle (ATV), robotic assistant, other personnel in a local habitat, and a remote mission support team (with time delay). Software processes, called agents, implemented in the Brahms language, run on multiple, mobile platforms. These mobile agents interpret and transform available data to help people and robotic systems coordinate their actions to make operations more safe and efficient. The Brahms-based mobile agent architecture (MAA) uses a novel combination of agent types so the software agents may understand and facilitate communications between people and between system components. A state-of-the-art spoken dialogue interface is integrated with Brahms models, supporting a speech-driven field observation record and rover command system (e.g., return here later and bring this back to the habitat ). This combination of agents, rover, and model-based spoken dialogue interface constitutes a personal assistant. An important aspect of the methodology involves first simulating the entire system in Brahms, then configuring the agents into a run-time system.

Clancey, William J.↗

NASA NTRS2003

Scoping Planning Agents With Shared Models

In this paper we provide a formal framework to define the scope of planning agents based on a single declarative model. Having multiple agents sharing a single model provides numerous advantages that lead to reduced development costs and increase reliability of the system. We formally define planning in terms of extensions of an initial partial plan, and a set of flaws that make the plan unacceptable. A Flaw Filter (FF) allows us to identify those flaws relevant to an agent. Flaw filters motivate the Plan Identification Function (PIF), which specifies when an agent is is ready hand control to another agent for further work. PIFs define a set of plan extensions that can be generated from a model and a plan request. FFs and PIFs can be used to define the scope of agents without changing the model. We describe an implementation of PIFsand FFswithin the context of EUROPA, a constraint-based planning architecture, and show how it can be used to easily design many different agents.

Bedrax-Weiss, Tania↗

NASA NTRS2004

Time-Extended Policies in Mult-Agent Reinforcement Learning

Reinforcement learning methods perform well in many domains where a single agent needs to take a sequence of actions to perform a task. These methods use sequences of single-time-step rewards to create a policy that tries to maximize a time-extended utility, which is a (possibly discounted) sum of these rewards. In this paper we build on our previous work showing how these methods can be extended to a multi-agent environment where each agent creates its own policy that works towards maximizing a time-extended global utility over all agents actions. We show improved methods for creating time-extended utilities for the agents that are both "aligned" with the global utility and "learnable." We then show how to crate single-time-step rewards while avoiding the pi fall of having rewards aligned with the global reward leading to utilities not aligned with the global utility. Finally, we apply these reward functions to the multi-agent Gridworld problem. We explicitly quantify a utility's learnability and alignment, and show that reinforcement learning agents using the prescribed reward functions successfully tradeoff learnability and alignment. As a result they outperform both global (e.g., team games ) and local (e.g., "perfectly learnable" ) reinforcement learning solutions by as much as an order of magnitude.

Tumer, Kagan↗

NASA NTRS2005

Multi Agent Reward Analysis for Learning in Noisy Domains

In many multi agent learning problems, it is difficult to determine, a priori, the agent reward structure that will lead to good performance. This problem is particularly pronounced in continuous, noisy domains ill-suited to simple table backup schemes commonly used in TD(lambda)/Q-learning. In this paper, we present a new reward evaluation method that allows the tradeoff between coordination among the agents and the difficulty of the learning problem each agent faces to be visualized. This method is independent of the learning algorithm and is only a function of the problem domain and the agents reward structure. We then use this reward efficiency visualization method to determine an effective reward without performing extensive simulations. We test this method in both a static and a dynamic multi-rover learning domain where the agents have continuous state spaces and where their actions are noisy (e.g., the agents movement decisions are not always carried out properly). Our results show that in the more difficult dynamic domain, the reward efficiency visualization method provides a two order of magnitude speedup in selecting a good reward. Most importantly it allows one to quickly create and verify rewards tailored to the observational limitations of the domain.

Tumer, Kagan↗

NASA NTRS2005

Decision Facilitator for Launch Operations using Intelligent Agents

Launch operations require millions of micro-decisions which contribute to the macro decision of 'Go/No-Go' for a launch. Knowledge workers"(such as managers and technical professionals) need information in a timely precise manner as it can greatly affect mission success. The intelligent agent (web search agent) uses the words of a hypertext markup language document which is connected through the internet. The intelligent agent's actions are to determine if its goal of seeking a website containing a specified target (e.g., keyword or phrase), has been met. There are few parameters that should be defined for the keyword search like "Go" and "No-Go". Instead of visiting launch and range decision making servers individually, the decision facilitator constantly connects to all servers, accumulating decisions so the final decision can be decided in a timely manner. The facilitator agent uses the singleton design pattern, which ensures that only a single instance of the facilitator agent exists at one time. Negotiations could proceed between many agents resulting in a final decision. This paper describes details of intelligent agents and their interaction to derive an unified decision support system.

Thirumalainambi, Rajkumar↗

NASA NTRS2009

Biomorphic Multi-Agent Architecture for Persistent Computing

A multi-agent software/hardware architecture, inspired by the multicellular nature of living organisms, has been proposed as the basis of design of a robust, reliable, persistent computing system. Just as a multicellular organism can adapt to changing environmental conditions and can survive despite the failure of individual cells, a multi-agent computing system, as envisioned, could adapt to changing hardware, software, and environmental conditions. In particular, the computing system could continue to function (perhaps at a reduced but still reasonable level of performance) if one or more component( s) of the system were to fail. One of the defining characteristics of a multicellular organism is unity of purpose. In biology, the purpose is survival of the organism. The purpose of the proposed multi-agent architecture is to provide a persistent computing environment in harsh conditions in which repair is difficult or impossible. A multi-agent, organism-like computing system would be a single entity built from agents or cells. Each agent or cell would be a discrete hardware processing unit that would include a data processor with local memory, an internal clock, and a suite of communication equipment capable of both local line-of-sight communications and global broadcast communications. Some cells, denoted specialist cells, could contain such additional hardware as sensors and emitters. Each cell would be independent in the sense that there would be no global clock, no global (shared) memory, no pre-assigned cell identifiers, no pre-defined network topology, and no centralized brain or control structure. Like each cell in a living organism, each agent or cell of the computing system would contain a full description of the system encoded as genes, but in this case, the genes would be components of a software genome.

Lodding, Kenneth N.↗

NASA NTRS2003

Agent-Supported Mission Operations Teamwork

This slide presentation reviews the development of software agents to support of mission operations teamwork. The goals of the work was to make automation by agents easy to use, supervise and direct, manage information and communication to decrease distraction, interruptions, workload and errors, reduce mission impact of off-nominal situations and increase morale and decrease turnover. The accomplishments or the project are: 1. Collaborative agents - mixed initiative and creation of instructions for mediating agent 2. Methods for prototyping, evaluating and evolving socio-technical systems 3. Technology infusion: teamwork tools in mISSIons 4. Demonstrations in simulation testbed An example of the use of agent is given, the use of an agent to monitor a N2 tank leak. An incomplete instruction to the agent is handled with mediating assistants, or Intelligent Briefing and Response Assistant (IBRA). The IBRA Engine also watches data stream for triggers and executes Act-Whenever actions. There is also a Briefing and Response Instruction (BRI) which is easy for a discipline specialist to create through a BRI editor.

Malin, Jane T.↗

NASA NTRS2005

Monitoring Agents for Assisting NASA Engineers with Shuttle Ground Processing

The Spaceport Processing Systems Branch at NASA Kennedy Space Center has designed, developed, and deployed a rule-based agent to monitor the Space Shuttle's ground processing telemetry stream. The NASA Engineering Shuttle Telemetry Agent increases situational awareness for system and hardware engineers during ground processing of the Shuttle's subsystems. The agent provides autonomous monitoring of the telemetry stream and automatically alerts system engineers when user defined conditions are satisfied. Efficiency and safety are improved through increased automation. Sandia National Labs' Java Expert System Shell is employed as the agent's rule engine. The shell's predicate logic lends itself well to capturing the heuristics and specifying the engineering rules within this domain. The declarative paradigm of the rule-based agent yields a highly modular and scalable design spanning multiple subsystems of the Shuttle. Several hundred monitoring rules have been written thus far with corresponding notifications sent to Shuttle engineers. This chapter discusses the rule-based telemetry agent used for Space Shuttle ground processing. We present the problem domain along with design and development considerations such as information modeling, knowledge capture, and the deployment of the product. We also present ongoing work with other condition monitoring agents.

Semmel, Glenn S.↗

NASA NTRS2012

Optimal Routing and Control of Multiple Agents Moving in a Transportation Network and Subject to an Arrival Schedule and Separation Constraints

We address the problem of navigating a set of moving agents, e.g. automated guided vehicles, through a transportation network so as to bring each agent to its destination at a specified time. Each pair of agents is required to be separated by a minimal distance, generally agent-dependent, at all times. The speed range, initial position, required destination, and required time of arrival at destination for each agent are assumed provided. The movement of each agent is governed by a controlled differential equation (state equation). The problem consists in choosing for each agent a path and a control strategy so as to meet the constraints and reach the destination at the required time. This problem arises in various fields of transportation, including Air Traffic Management and train coordination, and in robotics. The main contribution of the paper is a model that allows to recast this problem as a decoupled collection of problems in classical optimal control and is easily generalized to the case when inertia cannot be neglected. Some qualitative insight into solution behavior is obtained using the Pontryagin Maximum Principle. Sample numerical solutions are computed using a numerical optimal control solver.

Sadovsky, A. V.↗

DOE OSTI2023

A Novel Multi-Agent Deep Reinforcement Learning-enabled Distributed Power Allocation Scheme for mmWave Cellular Networks

We consider the power allocation problem over shared spectrum for millimeter-Wave (mmWave) cellular downlink. Existing approaches usually find sub-optimal solutions by solving a non-convex optimization which leads to scalability issues due to centralized control. Therefore, distributed and adaptive approaches are desirable. Recently, model-free Deep Reinforcement Learning (DRL) has achieved success in such wireless resource management tasks. By modeling the radio environment as a Markov Decision Process (MDP) with the base stations (BSs) being the agents, power allocation can be automated at the agent level with comparable throughput performance to conventional centralized schemes. The multi-agent setting presents new challenges as the radio environment is impacted by the joint actions of the agents and is no longer stationary from any individual agent’s perspective. Existing literature bypasses this non-stationarity violation by ignoring it which may cause performance degradation. To tackle this issue, we propose a distributed continuous power allocation scheme based on a modified version of multi-agent Deep Deterministic Policy Gradient (MADDPG) that is tailored for the distributed multiple-agent setting. The proposed scheme employs a centralized-training distributed-execution framework where Q-functions are trained over subsets of BSs while each BS determines its transmit power based only on its own local observation. It admits constant per-BS communication and computation complexity and is thus scalable to large networks. Numerical evaluation shows that the proposed scheme adapts well to a wide range of interference conditions and can achieve comparable or better performance than several state-of-the-art non-learning approaches.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Automatic building energy model development and debugging using large language models agentic workflow

Building energy modeling (BEM) is a complex process that demands significant time and expertise, limiting its broader application in building design and operations. While Large Language Models (LLMs) agentic workflow have facilitated complex engineering processes, their application in BEM has not been specifically explored. This paper investigates the feasibility of automating BEM using LLM agentic workflow. Here, we developed a generic LLM-planning-based workflow that takes a building description as input and generates an error-free EnergyPlus building energy model. Our robust workflow includes four core agents: 1) Building Description Pre-Processing, 2) IDF Object Information Extraction, 3) Single IDF Object Generator Suite, and 4) IDF Debugging Agent. These agents divide the complex tasks into manageable sub-steps, enabling LLMs to generate accurate and reliable results at each stage. The case study demonstrates the successful translation of a building description into an error-free EnergyPlus model for the iUnit modular building at the National Renewable Energy Laboratory. The effectiveness of our workflow surpasses: 1) naive prompt engineering, 2) other LLM-based workflows, and 3) manual modeling, in terms of accuracy, reliability, and time efficiency. The paper concludes with a discussion on the interplay between foundational models and LLM agent planning design, advocating for the use of fine-tuned, specialized models to advance this field.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS2026

Multi-Agent Swarm State of the Art Report

The Next-Generation Multi-Agent Swarm (NGS) Study conducted by NASA’s Ames Research Center for NASA’s Space Technology Mission Directorate (STMD) will develop a comprehensive understanding of emerging multi-agent swarm capabilities. The study aims to identify existing swarm capabilities and asses their potential for persistent lunar space situational awareness, surface monitoring, and distributed autonomy demonstrations. A key objective is to inform the design of a next-generation multi-agent swarm that can perform autonomous distributed remote sensing, position, navigation, and timing (PNT) services, automated deployment that leverages autonomy, edge computing, and interoperable networking to enable cooperative operations without the need for immediate human operation. This study will address specific shortfalls identified by STMD, including intelligent multi-agent constellations, autonomy, edge computation, position, navigation, and timing for small spacecraft, small spacecraft propulsion, and space situational awareness (1625, 1438, 1433, 1557, 1431, 1430, 1589). The NASA Ames Mission Design Center (MDC) will provide subject matter expertise to support systems engineering trades, while experts in autonomy and spacecraft swarms in NASA’s Intelligent Systems Division will lead the study and focus on identifying emerging next-generation swarm capabilities. The study objectives include: capturing the current state-of-the-art for multi-agent swarm capabilities, evaluating technologies and creating technology roadmaps, and developing at least one new technology demonstration mission concept. This initial NGS study report surveys the current state of the art in technology areas relevant for the next-generation multi-agent swarm design. Our primary focus is on surveying relevant deployed space systems1, supplemented with selective analysis of relevant proposed missions and technology developments that have yet to fly.

agent↗