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DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗

NASA NTRSDate not supplied

Move to Talk, Talk to Move: Tightly Integrated Communication and Control for Coordinated Swarms of Small Spacecraft

The Move to Talk, Talk to Move: Tightly Integrated Communication and Control for Coordinated Swarms of Small Spacecraft project will build on existing research on collaborative autonomy of multi-agent systems and design techniques that will enable coordinated communication and control of spacecraft. The success of many space exploration and science missions hinges on real-time monitoring of time-varying and/or geographically distributed phenomena. This monitoring can be achieved using a swarm of small spacecraft, which collect data about the environment and share information within the swarm of spacecraft. Current space exploration missions typically issue commands to control each spacecraft individually from Earth, and the data gathered by each spacecraft is also transmitted to Earth separately via X-band communication over the Deep Space Network (DSN). This approach is expensive, slow, and unreliable. Many coordinated tasks amongst a swarm of autonomous agents (or, specifically, small spacecraft) rely on communication. Existing control, estimation, and decision algorithms often assume that mostly reliable communications are available; however, this is often not the case in actual environments and thus is a barrier to operating swarms of small spacecraft.

Qi Han↗

DOE OSTI2024

Multi-Agent Graph-Attention Deep Reinforcement Learning for Post-Contingency Grid Emergency Voltage Control

Grid emergency voltage control (GEVC) is paramount in electric power systems to improve voltage stability and prevent cascading outages and blackouts in case of contingencies. While most deep reinforcement learning (DRL)-based paradigms perform single agents in a static environment, real-world agents for GEVC are expected to cooperate in a dynamically shifting grid. Moreover, due to high uncertainties from combinatory natures of various contingencies and load consumption, along with the complexity of dynamic grid operation, the data efficiency and control performance of the existing DRL-based methods are challenged. To address these limitations, we propose a multi-agent graph-attention (GATT)-based DRL algorithm for GEVC in multi-area power systems. Here, we develop graph convolutional network (GCN)-based agents for feature representation of the graph-structured voltages to improve the decision accuracy in a data-efficient manner. Furthermore, a cutting-edge attention mechanism concentrates on effective information sharing among multiple agents, synergizing different-sized subnetworks in the grid for cooperative learning. We address several key challenges in the existing DRL-based GEVC approaches, including low scalability and poor stability against high uncertainties. Test results in the IEEE benchmark system verify the advantages of the proposed method over several recent multi-agent DRL-based algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2020

Distributed Spacecraft Autonomy (DSA): Development of Swarm Autonomy Capability and Scalability for Spacecraft

The Distributed Spacecraft Autonomy project is developing a suite of software tools that enable an operator to command and receive data from a swarm as a single entity, enable a swarm to autonomously coordinate its actions via distributed decision making and reactive closed-loop control, and model swarm behavior in the presence of anomalies or failures. Our use case is the mapping of the electron density of the ionosphere using radio tomography by coordinating the selection of appropriate GPS channels, and by recording Total Electron Count (TEC)measurements. DSA will be demonstrated on board the NASA Ames Starling mission a swarm of four small, LEO spacecraft, scheduled to launch in 2021. We will also perform a ground demonstration with simulated and hardware-in-the-loop elements, to validate the tools for controlling swarms of up to 100 assets.The capability to communicate autonomously between the swarm satellites is demonstrated via a sophisticated simulation architecture. Historical Plasma sphere TEC data obtained via dual-band Novatel GPS Receivers are utilized as a representative input data set for the swarm. The representative TEC data and GPS satellite observability information is fed to the autonomous software package in place of a true real-time ground data collection process. The swarm satellites actively share status updates amongst one another and utilize multi-agent decision making to optimally identify regions of interest in the TEC distribution. The software,aware of the bandwidth limitations of the swarm satellites, prioritizes explorative measurements,which define the range of observability for the satellites, as well as exploitative measurements,which focus on maximizing the observance potential of regions with prolonged, elevated TEC density. The science of this study can ultimately be used to determine the dynamics and coupling of Earth's magnetosphere, ionosphere, and atmosphere and their response to solar and terrestrial inputs. The findings can be applied to the imaging of critical, transient phenomena in the magnetosphere in later missions. Meanwhile, the swarm autonomy capabilities have far reaching potential in future satellite missions.As an experimental demonstration of the autonomous capabilities of the network, a message is first printed within a core Flight Executive (cFE) application. Two cFE applications that communicate with one another within the same core Flight System (cFS) are shown.Communication between mission applications on the internal cFE bus is extended to utilize Data Distribution Service (DDS) for vehicle-to-vehicle networking. The DDS middle ware provides reliable delivery, routing, and topic subscription features over User Data gram Protocol (UDP).Leveraging Linux containerization, a networked set of satellite instances are generated by script to simulate swarm behavior. Swarm commanding and synchronization through the network is demonstrated under various topologies and data-loss conditions. Finally, autonomous swarms calability from 2 satellites to 100 satellites is shown.

Fugate, Jason↗

NASA NTRSDate not supplied

Distributed Spacecraft Autonomy - Development of Swarm Autonomy Capability and Scalability for Spacecraft

The Distributed Spacecraft Autonomy project is developing a suite of software tools that enable an operator to command and receive data from a swarm as a single entity, enable a swarm to autonomously coordinate its actions via distributed decision making and reactive closed-loop control, and model swarm behavior in the presence of anomalies or failures. Our use case is the mapping of the electron density of the ionosphere using radio tomography by coordinating the selection of appropriate GPS channels, and by recording Total Electron Count (TEC) measurements. DSA will be demonstrated onboard the NASA Ames Starling mission – a swarm of four small, LEO spacecraft, scheduled to launch in 2021. We will also perform a ground demonstration with simulated and hardware-in-the-loop elements, to validate the tools for controlling swarms of up to 100 assets. The capability to communicate autonomously between the swarm satellites is demonstrated via a sophisticated simulation architecture. Historical Plasmasphere TEC data obtained via dual-band Novatel GPS Receivers are utilized as a representative input dataset for the swarm. The representative TEC data and GPS satellite observability information is fed to the autonomous software package in place of a true real-time ground data collection process. The swarm satellites actively share status updates amongst one another and utilize multi-agent decision making to optimally identify regions of interest in the TEC distribution. The software, aware of the bandwidth limitations of the swarm satellites, prioritizes explorative measurements, which define the range of observability for the satellites, as well as exploitative measurements, which focus on maximizing the observance potential of regions with prolonged, elevated TEC density. The science of this study can ultimately be used to determine the dynamics and coupling of Earth’s magnetosphere, ionosphere, and atmosphere and their response to solar and terrestrial inputs. The findings can be applied to the imaging of critical, transient phenomena in the magnetosphere in later missions. Meanwhile, the swarm autonomy capabilities have far reaching potential in future satellite missions. As an experimental demonstration of the autonomous capabilities of the network, a message is first printed within a core Flight Executive (cFE) application. Two cFE applications that communicate with one another within the same core Flight System (cFS) are shown. Communication between mission applications on the internal cFE bus is extended to utilize Data Distribution Service (DDS) for vehicle-to-vehicle networking. The DDS middleware provides reliable delivery, routing, and topic subscription features over User Datagram Protocol (UDP). Leveraging Linux containerization, a networked set of satellite instances are generated by script to simulate swarm behavior. Swarm commanding and synchronization through the network is demonstrated under various topologies and data-loss conditions. Finally, autonomous swarm scalability from 2 satellites to 100 satellites is shown.

Distributed Autonomy↗

NASA NTRS2003

Self-Supervised Dynamical Systems

Some progress has been made in a continuing effort to develop mathematical models of the behaviors of multi-agent systems known in biology, economics, and sociology (e.g., systems ranging from single or a few biomolecules to many interacting higher organisms). Living systems can be characterized by nonlinear evolution of probability distributions over different possible choices of the next steps in their motions. One of the main challenges in mathematical modeling of living systems is to distinguish between random walks of purely physical origin (for instance, Brownian motions) and those of biological origin. Following a line of reasoning from prior research, it has been assumed, in the present development, that a biological random walk can be represented by a nonlinear mathematical model that represents coupled mental and motor dynamics incorporating the psychological concept of reflection or self-image. The nonlinear dynamics impart the lifelike ability to behave in ways and to exhibit patterns that depart from thermodynamic equilibrium. Reflection or self-image has traditionally been recognized as a basic element of intelligence. The nonlinear mathematical models of the present development are denoted self-supervised dynamical systems. They include (1) equations of classical dynamics, including random components caused by uncertainties in initial conditions and by Langevin forces, coupled with (2) the corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces, denoted supervising forces, composed of probability densities and functionals thereof. The equations of classical mechanics represent motor dynamics that is, dynamics in the traditional sense, signifying Newton s equations of motion. The evolution of the probability densities represents mental dynamics or self-image. Then the interaction between the physical and metal aspects of a monad is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. This feedback is what makes the evolution of probability densities nonlinear. The deviation from linear evolution can be characterized, in a sense, as an expression of free will. It has been demonstrated that probability densities can approach prescribed attractors while exhibiting such patterns as shock waves, solitons, and chaos in probability space. The concept of self-supervised dynamical systems has been considered for application to diverse phenomena, including information-based neural networks, cooperation, competition, deception, games, and control of chaos. In addition, a formal similarity between the mathematical structures of self-supervised dynamical systems and of quantum-mechanical systems has been investigated.

Zak, Michail↗

DOE OSTI2024

ReLIC: Full-Scale Realization of Reinforcement Learning for Infrastructure Control

Prior efforts have shown that deep reinforcement learning (DRL) may provide a new method for controlling networked power systems. Though successful, prior approaches have not yet demonstrated their behavior on systems of realistic scale. This effort examined multiple theoretical and technical approaches to allow a DRL model to operate over a system of 2,000 buses or more. We find that allowing the DRL models to run training episodes in parallel provides near limitless efficiency gains, allowing us to train successful agents to behave on our Kuramoto transmission model of up to 4,000 buses. We further show that we can expand our PowerWorld DRL implementation to systems of up to 25 buses but struggle to go beyond this limit due to PowerWorld’s inability to run multiple instances at once. Finally, we examine a multi-agent approach and find that it performs as well if not better than our existing centralized approach.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2000

Adaptivity in Agent-Based Routing for Data Networks

Adaptivity, both of the individual agents and of the interaction structure among the agents, seems indispensable for scaling up multi-agent systems (MAS s) in noisy environments. One important consideration in designing adaptive agents is choosing their action spaces to be as amenable as possible to machine learning techniques, especially to reinforcement learning (RL) techniques. One important way to have the interaction structure connecting agents itself be adaptive is to have the intentions and/or actions of the agents be in the input spaces of the other agents, much as in Stackelberg games. We consider both kinds of adaptivity in the design of a MAS to control network packet routing. We demonstrate on the OPNET event-driven network simulator the perhaps surprising fact that simply changing the action space of the agents to be better suited to RL can result in very large improvements in their potential performance: at their best settings, our learning-amenable router agents achieve throughputs up to three and one half times better than that of the standard Bellman-Ford routing algorithm, even when the Bellman-Ford protocol traffic is maintained. We then demonstrate that much of that potential improvement can be realized by having the agents learn their settings when the agent interaction structure is itself adaptive.

Wolpert, David H.↗

NASA NTRS2003

Collectives for Multiple Resource Job Scheduling Across Heterogeneous Servers

Efficient management of large-scale, distributed data storage and processing systems is a major challenge for many computational applications. Many of these systems are characterized by multi-resource tasks processed across a heterogeneous network. Conventional approaches, such as load balancing, work well for centralized, single resource problems, but breakdown in the more general case. In addition, most approaches are often based on heuristics which do not directly attempt to optimize the world utility. In this paper, we propose an agent based control system using the theory of collectives. We configure the servers of our network with agents who make local job scheduling decisions. These decisions are based on local goals which are constructed to be aligned with the objective of optimizing the overall efficiency of the system. We demonstrate that multi-agent systems in which all the agents attempt to optimize the same global utility function (team game) only marginally outperform conventional load balancing. On the other hand, agents configured using collectives outperform both team games and load balancing (by up to four times for the latter), despite their distributed nature and their limited access to information.

Tumer, K.↗

NASA NTRS2004

Efficient Evaluation Functions for Multi-Rover Systems

Evolutionary computation can be a powerful tool in cresting a control policy for a single agent receiving local continuous input. This paper extends single-agent evolutionary computation to multi-agent systems, where a collection of agents strives to maximize a global fitness evaluation function that rates the performance of the entire system. This problem is solved in a distributed manner, where each agent evolves its own population of neural networks that are used as the control policies for the agent. Each agent evolves its population using its own agent-specific fitness evaluation function. We propose to create these agent-specific evaluation functions using the theory of collectives to avoid the coordination problem where each agent evolves a population that maximizes its own fitness function, yet the system has a whole achieves low values of the global fitness function. Instead we will ensure that each fitness evaluation function is both "aligned" with the global evaluation function and is "learnable," i.e., the agents can readily see how their behavior affects their evaluation function. We then show how these agent-specific evaluation functions outperform global evaluation methods by up to 600% in a domain where a set of rovers attempt to maximize the amount of information observed while navigating through a simulated environment.

Agogino, Adrian↗

NASA NTRS2004

Proceedings 3rd NASA/IEEE Workshop on Formal Approaches to Agent-Based Systems (FAABS-III)

These preceedings contain 18 papers and 4 poster presentation, covering topics such as: multi-agent systems, agent-based control, formalism, norms, as well as physical and biological models of agent-based systems. Some applications presented in the proceedings include systems analysis, software engineering, computer networks and robot control.

Hinchey, Michael↗

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 NTRS2004

An Architecture for Controlling Multiple Robots

The Control Architecture for Multirobot Outpost (CAMPOUT) is a distributed-control architecture for coordinating the activities of multiple robots. In the CAMPOUT, multiple-agent activities and sensor-based controls are derived as group compositions and involve coordination of more basic controllers denoted, for present purposes, as behaviors. The CAMPOUT provides basic mechanistic concepts for representation and execution of distributed group activities. One considers a network of nodes that comprise behaviors (self-contained controllers) augmented with hyper-links, which are used to exchange information between the nodes to achieve coordinated activities. Group behavior is guided by a scripted plan, which encodes a conditional sequence of single-agent activities. Thus, higher-level functionality is composed by coordination of more basic behaviors under the downward task decomposition of a multi-agent planner

Aghazarian, Hrand↗

NASA NTRSDate not supplied

Synthetic Data Generation for 3D Mesh Prediction and Spatial Reasoning During Multi-Agent Robotic Missions

In-space assembly operations require accurate reasoning over the pose, location, and structural organization of both the autonomous agents and assembly materials. In a full six-degree-of-freedom space, an accurate understanding of the full three-dimensional structure of the object of interest greatly enriches information for pose estimation and collision planning. Current methods of predicting pose estimation require a priori understanding of the shape of the object. Additionally, visual information in the space environment is impacted by variations in contrast and illumination. Using synthetic data allows us to rapidly generate large datasets with in varying environments and lighting conditions.This work details the generation of synthetic data used to explore the use of a region-based convolutional neural networks to detect objects of interest and predict a voxel-based three-dimensional mesh in order to understand their full three-dimensional shape. This mesh provides useful spatial information during in-space assembly operations without requiring either the complexity of maintaining models over the progress of building an object or observations from multiple angles. The generated meshes are then compared to that of ground truth in order to measure its performance.

synthetic data↗

NASA NTRSDate not supplied

Synthetic Data Generation for 3D Mesh Prediction and Spatial Reasoning During Multi-Agent Robotic Missions

In-space assembly operations require accurate reasoning over the pose, location, and structural organization of both the autonomous agents and assembly materials. In a full six-degree-of-freedom space, an accurate understanding of the full three-dimensional structure of the object of interest greatly enriches information for pose estimation and collision planning. Current methods of predicting pose estimation require a priori understanding of the shape of the object. Additionally, visual information in the space environment is impacted by variations in contrast and illumination. Using synthetic data allows us to rapidly generate large datasets with in varying environments and lighting conditions. This work details the generation of synthetic data used to explore the use of a region-based convolutional neural networks to detect objects of interest and predict a voxel-based three-dimensional mesh in order to understand their full three-dimensional shape. This mesh provides useful spatial information during in-space assembly operations without requiring either the complexity of maintaining models over the progress of building an object or observations from multiple angles. The generated meshes are then compared to that of ground truth in order to measure its performance.

James Ecker↗

NASA NTRS2020

Multi-Agent Motion Planning using Deep Learning for Space Applications

State-of-the-art motion planners cannot scale to a large number of systems. Motion planning for multiple agents is an NP (non-deterministic polynomial-time) hard problem, so the computation time increases exponentially with each addition of agents. This computational demand is a major stumbling block to the motion planner's application to future NASA missions involving the swarm of space vehicles. We applied a deep neural network to transform computationally demanding mathematical motion planning problems into deep learning-based numerical problems. We showed optimal motion trajectories can be accurately replicated using deep learning-based numerical models in several 2D and 3D systems with multiple agents. The deep learning-based numerical model demonstrates superior computational efficiency with plans generated 1000 times faster than the mathematical model counterpart.

Madani, Ramtin↗

NASA NTRSDate not supplied

Zero-Trust Architecture for Autonomous Edge Computing

We are at the apex of an aviation revolution where autonomy will play a central role in enabling complex, multi-agent systems to communicate, interact, and collaborate on a myriad of applications spanning autonomous swarms to wild-fire management. Autonomy is not an absolute but rather a spectrum ranging from a system requiring significant human intervention to one requiring little to none [1]. For example, the extreme, in the case of an autonomous aircraft, is one that operates independently in the airspace interacting with all other elements (air traffic controllers, other pilots) as if it were a human pilot. Critical to this vision is an architecture that enables autonomous agents to interact with minimal latency. Edge computing is an emerging architecture where compute and storage is pushed to the ‘edge’ of the network in order to minimize the round-trip time from agent to resource thereby mitigating the latency associated with cloud-only based approaches. Additionally, services can generate massive amounts of data (e.g., video feeds), which may require analysis in near real-time. Moving this data to the cloud for further processing may not be feasible due to latency, bandwidth, and cost. Privacy, security, and reliability can also be improved by edge computing architectures. However, this geo-distributed and dynamic* architecture complicates the establishment of unambiguous network security boundaries and can lead to vulnerabilities including man in the middle attacks, replay attacks, physical security breaches of edge nodes, signal interception, etc. This motivates the need for zero-trust architectures [2–4] which de-emphasize the notion of static network perimeters and, as the name implies, do not instill any innate trust in any particular agent. It is required that all agents must be authorized and approved in every transaction. In this paper, we present a zero-trust architecture suitable for edge-computing applications that demand significant low-latency, security, privacy, and reliability.

zero trust↗

NASA NTRS2023

An Overview of Distributed Spacecraft Autonomy at NASA Ames

Autonomous decision-making significantly increases mission effectiveness by mitigating the effects of communication constraints, like latency and bandwidth, and mission complexity on multi-spacecraft operations. To advance the state of the art in autonomous Distributed Space Systems (DSS), the Distributed Spacecraft Autonomy (DSA) team at NASA's Ames Research Center is developing within five relevant technical areas: distributed resource and task management, reactive operations, system modeling and simulation, human-swarm interaction, and ad hoc network communications. DSA is maturing these technologies - critical for future large autonomous DSS - from concept to launch via simulation studies and orbital deployments. A 100-node heterogenous Processor-in-the-Loop (PiL) testbed aids distributed autonomy capability development and verification of multi-spacecraft missions. The DSA software payload deployed to the D-Orbit SCV-004 spacecraft demonstrates multi-agent reconfigurability and reliability as part of an ESA-sponsored in-orbit technology demonstration. Finally, DSA's primary flight mission showcases collaborative resource allocation for multipoint science data collection with four small spacecraft as a payload on NASA's Starling 1.0 satellites.

Caleb Ashmore Adams↗