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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Probing reaction channels via reinforcement learning

Abstract Chemical reactions are dynamical processes involving the correlated reorganization of atomic configurations, driving the conversion of an initial reactant into a result product. By virtue of the metastability of both the reactants and products, chemical reactions are rare events, proceeding fleetingly. Reaction pathways can be modelled probabilistically by using the notion of reactive density in the phase space of the molecular system. Such density is related to a function known as the committor function, which describes the likelihood of a configuration evolving to one of the nearby metastable regions. In theory, the committor function can be obtained by solving the backward Kolmogorov equation (BKE), which is a partial differential equation (PDE) defined in the full dimensional phase space. However, using traditional methods to solve this problem is not practical for high dimensional systems. In this work, we propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple trajectories from these configurations, we can generate an ensemble of states that concentrate on the transition path ensemble. This configuration ensemble can be effectively employed in a neural network-based PDE solver to obtain an approximation solution of a restricted BKE, even when the dimension of the problem is very high. The resulting solution provides an approximation for the committor function that encodes mechanistic information for the reaction, paving a new way for understanding of complex chemical reactions and evaluation of reaction rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Controlling distributed energy resources via deep reinforcement learning for load flexibility and energy efficiency

Behind-the-meter distributed energy resources (DERs), including building solar photovoltaic (PV) technology and electric battery storage, are increasingly being considered as solutions to support carbon reduction goals and increase grid reliability and resiliency. However, dynamic control of these resources in concert with traditional building loads, to effect efficiency and demand flexibility, is not yet commonplace in commercial control products. Traditional rule-based control algorithms do not offer integrated closed-loop control to optimize across systems, and most often, PV and battery systems are operated for energy arbitrage and demand charge management, and not for the provision of grid services. More advanced control approaches, such as MPC control have not been widely adopted in industry because they require significant expertise to develop and deploy. Recent advances in deep reinforcement learning (DRL) offer a promising option to optimize the operation of DER systems and building loads with reduced setup effort. However, there are limited studies that evaluate the efficacy of these methods to control multiple building subsystems simultaneously. Additionally, most of the research has been conducted in simulated environments as opposed to real buildings. This paper proposes a DRL approach that uses a deep deterministic policy gradient algorithm for integrated control of HVAC and electric battery storage systems in the presence of on-site PV generation. The DRL algorithm, trained on synthetic data, was deployed in a physical test building and evaluated against a baseline that uses the current best-in-class rule-based control strategies. Performance in delivering energy efficiency, load shift, and load shed was tested using price-based signals. The results showed that the DRL-based controller can produce cost savings of up to 39.6% as compared to the baseline controller, while maintaining similar thermal comfort in the building. The project team has also integrated the simulation components developed during this work as an OpenAIGym environment and made it publicly available so that prospective DRL researchers can leverage this environment to evaluate alternate DRL algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2020

Adaptive Stress Testing: Finding Likely Failure Events with Reinforcement Learning

Finding the most likely path to a set of failure states is important to the analysis of safety-critical systems that operate over a sequence of time steps, such as aircraft collision avoidance systems and autonomous cars. In many applications such as autonomous driving, failures cannot be completely eliminated due to the complex stochastic environment in which the system operates.As a result, safety validation is not only concerned about whether a failure can occur, but also discovering which failures are most likely to occur. This article presents adaptive stress testing (AST), a framework for finding the most likely path to a failure event in simulation. We consider a general black box setting for partially observable and continuous-valued systems operating in an environment with stochastic disturbances. We formulate the problem as a Markov decision process and use reinforcement learning to optimize it. The approach is simulation-based and does not require internal knowledge of the system, making it suitable for black-box testing of large systems. We present different formulations depending on whether the state is fully observable or partially observable. In the latter case, we present a modified Monte Carlo tree search algorithm that only requires access to the pseudorandom number generator of the simulator to overcome partial observability. We also present an extension of the framework, called differential adaptive stress testing (DAST), that can find failures that occur in one system but not in another. This type of differential analysis is useful in applications such as regression testing, where we are concerned with finding areas of relative weakness compared to a baseline. We demonstrate the effectiveness of the approach on an aircraft collision avoidance application, where a prototype aircraft collision avoidance system is stress tested to find the most likely scenarios of near mid-air collision.

Verification and Validation↗
DOE OSTI2024

User-Centric Communication With Aerial Network for 6G: A Reinforcement Learning Approach

Meeting the diverse needs of user verticals requires innovative cellular architectures that can offer additional degrees of freedom to provide on-demand services. The terrestrial user-centric radio access network (UC-RAN) stands out as an excellent choice for this purpose. However, a drawback of UC-RAN is its tendency to prioritize high-priority verticals, often resulting in a subpar quality of experience for low-priority verticals. This issue is particularly exacerbated in hotspot areas. Here, to address this problem, we introduce an aerial network integrated with terrestrial UC-RAN to provide coverage to users which are not served by the terrestrial network. Furthermore, we analyze the impact of key configuration and optimization parameters (COPs), such as location, transmit power, altitude, and beamwidth of aerial base stations (ABSs) on system key performance indicators (KPIs), such as coverage, latency satisfaction, average spectral efficiency, and energy efficiency. We formulate a robust multiobjective function to maximize these KPIs without biasing toward any specific KPI(s). Finally, we propose a deep reinforcement learning optimization framework based on the state-of-the-art soft actor-critic algorithm to control ABS COPs and optimize system KPIs. Experimental evaluations demonstrate that the proposed optimization framework can converge to near-optimal solutions derived from the pseudo brute force in a few thousand epochs.

6G↗
DOE OSTI2022

MARS: Malleable Actor-Critic Reinforcement Learning Scheduler

In this paper, we introduce MARS, a new scheduling system for HPC-cloud infrastructures based on a cost-aware, flexible reinforcement learning approach, which serves as an intermediate layer for next generation HPC-cloud resource manager. MARS ensembles the pre-trained models from heuristic workloads and decides on the most cost-effective strategy for optimization. A whole workflow application would be split into several optimizable dependent sub-tasks, then based on the pre- defined resource management plan, a reward will be generated after executing a scheduled task. Lastly, MARS updates the Deep Neural Network (DNN) model based on the reward. MARS is designed to optimize the existing models through reinforcement mechanisms. MARS adapts to the dynamics of workflow applications, selects the most cost-effective scheduling solution among pre-built scheduling strategies (backfilling, SJF, etc.) and self- learning deep neural network model at run-time. We evaluate MARS with different real-world workflow traces. MARS can achieve 5%-60% increased performance compare to state-of-the- art approaches.

Baheri, Betis↗
DOE OSTI2022

Moving the needle: Employing deep reinforcement learning to push the boundaries of coarse-grained vaccine models

Highly mutable infectious disease pathogens (hm-IDPs) such as HIV and influenza evolve faster than the human immune system can contain them, allowing them to circumvent traditional vaccination approaches and causing over one million deaths annually. Agent-based models can be used to simulate the complex interactions that occur between immune cells and hm-IDP-like proteins (antigens) during affinity maturation—the process by which antibodies evolve. Compared to existing experimental approaches, agent-based models offer a safe, low-cost, and rapid route to study the immune response to vaccines spanning a wide range of design variables. However, the highly stochastic nature of affinity maturation and vast sequence space of hm-IDPs render brute force searches intractable for exploring all pertinent vaccine design variables and the subset of immunization protocols encompassed therein. To address this challenge, we employed deep reinforcement learning to drive a recently developed agent-based model of affinity maturation to focus sampling on immunization protocols with greater potential to improve the chosen metrics of protection, namely the broadly neutralizing antibody (bnAb) titers or fraction of bnAbs produced. Using this approach, we were able to coarse-grain a wide range of vaccine design variables and explore the relevant design space. Our work offers new testable insights into how vaccines should be formulated to maximize protective immune responses to hm-IDPs and how they can be minimally tailored to account for major sources of heterogeneity in human immune responses and various socioeconomic factors. Our results indicate that the first 3 to 5 immunizations, depending on the metric of protection, should be specially tailored to achieve a robust protective immune response, but that beyond this point further immunizations require only subtle changes in formulation to sustain a durable bnAb response.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Deep Reinforcement Learning for Residential HVAC Control with Consideration of Human Occupancy

The Artificial Intelligence (AI) development described herein uses model-free Deep Reinforcement Learning (DRL) to minimize energy cost during residential heating, ventilation, and air conditioning (HVAC) operation. Building cooling loads and HVAC operation are difficult to accurately model due to complexity, lack of measurements and data, and model specific performance, so online machine learning is used to allow for real-time readjustment in performance. Energy costs for the multi-zone cooling unit shown in this work are minimized by scheduling on/off commands around dynamic prices. By taking advantage of precooling events that take place when the price is low, the agent is able to reduce operational cost without violating user comfort. The DRL controller was tested in simulation where the learner achieved a 43.89% cost reduction when compared to traditional, fixed-setpoint operation. The system is now ready for the next phase of testing in a live, real-time home environment.

Mckee, Evan↗
DOE OSTI2021

On Distributed Model-Free Reinforcement Learning Control with Stability Guarantee

Distributed learning can enable scalable and effective decision making in numerous complex cyber-physical systems such as smart transportation, robotics swarm, power systems, etc. However, the stability of the system is usually not guaranteed in most existing learning paradigms; and this limitation can hinder the wide deployment of machine learning in decision making of safety-critical systems. This paper presents a stability guaranteed distributed reinforcement learning (SGDRL) framework for interconnected linear subsystems, without knowing the subsystem models. While the learning process requires data from a peer-to-peer (p2p) communication architecture, the control implementation of each subsystem is only based on its local state. The stability of the interconnected subsystems will be ensured by a diagonally dominant eigenvalue condition, which will then be used in a model-free RL algorithm to learn the feedback control gains. The RL algorithm structure follows an off-policy iterative framework, with interleaved policy evaluation and policy update steps. We numerically validate our theoretical results by performing simulations on four interconnected sub-systems.

Mukherjee, Sayak↗
DOE OSTI2020

Evolutionary reinforcement learning of dynamical large deviations

In this work, we show how to bound and calculate the likelihood of dynamical large deviations using evolutionary reinforcement learning. An agent, a stochastic model, propagates a continuous-time Monte Carlo trajectory and receives a reward conditioned upon the values of certain path-extensive quantities. Evolution produces progressively fitter agents, potentially allowing the calculation of a piece of a large-deviation rate function for a particular model and path-extensive quantity. For models with small state spaces, the evolutionary process acts directly on rates, and for models with large state spaces, the process acts on the weights of a neural network that parameterizes the model's rates. This approach shows how path-extensive physics problems can be considered within a framework widely used in machine learning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

MULTI-OBJECTIVE REINFORCEMENT LEARNING FOR LOW-THRUST TRANSFER DESIGN BETWEEN LIBRATION POINT ORBITS

Multi-Reward Proximal Policy Optimization (MRPPO) is a multi-objective reinforcement learning algorithm used to construct low-thrust transfers between periodic orbits in multi-body systems. Previous implementations of MRPPO have relied on a predefined reference transfer to successfully train each policy. In this paper, an algorithmic modification labeled the ‘moving reference’, is introduced to autonomously construct these reference trajectories during training. With this modification, MRPPO is used to recover various low-thrust transfers between two periodic orbits in the Earth-Moon circular restricted three-body problem to solve a multi-objective optimization problem. These results are then compared with the solutions recovered via a traditional optimization formulation.

algorithm↗
NASA NTRSDate not supplied

MULTI-OBJECTIVE REINFORCEMENT LEARNING FOR LOW-THRUST TRANSFER DESIGN BETWEEN LIBRATION POINT ORBITS

Multi-Reward Proximal Policy Optimization (MRPPO) is a multi-objective reinforcement learning algorithm used to construct low-thrust transfers between periodic orbits in multi-body systems. Previous implementations of MRPPO have relied on a predefined reference transfer to successfully train each policy. In this paper, an algorithmic modification labeled the ‘moving reference’, is introduced to autonomously construct these reference trajectories during training. With this modification, MRPPO is used to recover various low-thrust transfers between two periodic orbits in the Earth-Moon circular restricted three-body problem to solve a multi-objective optimization problem. These results are then compared with the solutions recovered via a gradient descent optimization scheme to validate the performance of MRPPO with the moving reference modification.

Christopher J. Sullivan↗
NASA NTRSDate not supplied

MULTI-OBJECTIVE REINFORCEMENT LEARNING FOR LOW-THRUST TRANSFER DESIGN BETWEEN LIBRATION POINT ORBITS

Multi-Reward Proximal Policy Optimization (MRPPO) is a multi-objective reinforcement learning algorithm used to construct low-thrust transfers between periodic orbits in multi-body systems. Previous implementations of MRPPO have relied on a predefined reference transfer to successfully train each policy. In this paper, an algorithmic modification labeled the ‘moving reference’, is introduced to autonomously construct these reference trajectories during training. With this modification, MRPPO is used to recover various low-thrust transfers between two periodic orbits in the Earth-Moon circular restricted three-body problem to solve a multi-objective optimization problem. These results are then compared with the solutions recovered via a gradient descent optimization scheme to validate the performance of MRPPO with the moving reference modification

Christopher John Sullivan↗
DOE OSTI2021

PowerGridworld: A Framework for Multi-Agent Reinforcement Learning in Power Systems [SWR-22-07]

NREL's PowerGridworld provides a modular simulation environment for training heterogenous, grid-aware, multi-agent reinforcement learning (RL) policies at scale. The package enables the user to create component gym environments that can be composed into more complex agents. For example, a grid interactive building environment can be created by composing together component environments each encapsulating the building, PV, and battery physics. These multi-component environments can then be combined into multi-agent simulation where each agent's power consumption/injection becomes an input for solving the optimal power flow on a distribution feeder modeled in OpenDSS. Information from OpenDSS, such as bus voltages and line flows, can be included in the agents' observation spaces to enable grid-aware rewards. The default API for the PowerGridworld simulator conforms to RLLib's MultiAgent API and thus enables distributed training using HPC and cloud resources.

Biagioni, David↗
DOE OSTI2026

Adaptive Cybersecurity for Distributed Energy Resources (AdCyDER): Online Reinforcement Learning with Stackelberg-Optimized Defenses — Pipeline Architecture, Evaluation Methodology, and Findings from a Synthetic-Data Evaluation

This report documents the design and evaluation of an integrated online-learning pipeline developed within the AdCyDER project for Distributed Energy Resource (DER) cybersecurity. The pipeline couples a Reinforcement Learning (RL) attack classifier — which produces an attack-type probability distribution — with a Stackelberg game-theoretic (GT) defense selector that consumes those distributions alongside SME-encoded priors over (defense, attack) effectiveness pairings and perdefense costs to choose grid-health-preserving defenses. The objective is not attack classification per se but production of distributions that drive effective defense selection through the Stackelberg layer, learned from delayed grid-health feedback rather than labeled attack data. AdCyDER as a whole is broader than the work presented here; this report covers the specific RL/GT loop integration and its evaluation. We present the integrated pipeline (SCADA telemetry with Fronius inverter physics, Suricata IDS, time-windowed aggregation, per-facility LSTM classifier, Stackelberg optimizer, OpenC2 actuators), an experimental campaign of 28 eight-hour iterations across three baseline modes, and a pipeline-ordered diagnostic protocol. The protocol identifies two distinct failure modes within the loop: paired supervised ceilings on the same features establish that the deployed online RL classifier (macro F1 ≈ 0.07) sits at least 4.7× below a same-architecture supervised LSTM (≈ 0.34) and 10–11× below a linear feature-signal ceiling (≈ 0.70–0.79 depending on per-facility isolation), localizing the dominant failure to the training procedure; and the reward signal driving online updates carries weak directional coupling with classifier correctness in the methodology-expected direction (multi-lens convergent: top-decile P(true) records produce more frequent state changes and slightly larger improvements, top-vs-bot Cohen’s 𝑑 ≈ −0.19), but at effect magnitudes too small to drive gradient-based learning at the campaign sample size. The original learning hypothesis is not supported by the data. The primary contributions are the diagnostic methodology — proposed as a transferable falsification protocol for online RL/GT defense pipelines learning from delayed environmental reward — and the open, reproducible experimental infrastructure. We outline reward reformulation as the highest-priority aspirational next step given the underpowered-but-aligned Q6 reading, with hardware-in-the-loop evaluation as the broadest scope-expansion option.

Blakely, Benjamin [Argonne National Laboratory (AN↗
DOE OSTI2022

Reinforcement Learning for Intelligent Building Energy Management System Control *

A building energy management system (BEMS) is a computer-based system designed to monitor and control a building's energy needs. Modern BEMS rely on the sensing and connectivity capabilities of Internet of Things (IoT) technology to intelligently adjust the energy consumption to reduce cost while respecting the consumers' preferences. Increasingly, control decisions are made based on predictions by models trained using supervised machine learning methods, which still requires control policies to be formulated in a rule-based fashion. When using reinforcement learning (RL) instead, control policies are learned by observing the utility in terms of cost and comfort associated with actions such as a change in the heating system's setpoint. The resulting RL-based controllers can capture not only the dynamics of the building and the associated electrical devices, but also fluctuations in electricity prices and user demand, avoiding the need to combine multiple predictive models with tailored control policies. This chapter will provide an overview of RL-based approaches for BEMS. After sketching the taxonomy of general RL methods, we discuss the implications of relying on the individual methods in a BEMS context. Existing work applying RL is presented along the key devices controlled by BEMS systems. Finally, we summarize the state-of-the-art and sketch limitations and open research directions.

Kotevska, Olivera↗
DOE OSTI2023

Large-Eddy Simulation of Flow Over Boeing Gaussian Bump Using Multiagent Reinforcement Learning Wall Model: Preprint

We develop a wall model for large-eddy simulation (LES) that takes into account various pressure-gradient effects using multi-agent reinforcement learning. The model is trained using low-Reynolds-number flow over periodic hills with agents distributed on the wall at various computational grid points. It utilizes a wall eddy-viscosity formulation as the boundary condition to apply the modeled wall shear stress. Each agent receives states based on local instantaneous flow quantities at an off-wall location, computes a reward based on the estimated wall-shear stress, and provides an action to update the wall eddy viscosity at each time step. The trained wall model is validated in wall-modeled LES of flow over periodic hills at higher Reynolds numbers, and the results show the effectiveness of the model on flow with pressure gradients. The analysis of the trained model indicates that the model is capable of distinguishing between the various pressure gradient regimes present in the flow. To further assess the robustness of the developed wall model, simulations of flow over the Boeing Gaussian bump are conducted at a Reynolds number of 2 x 10^6, based on the free-stream velocity and the bump width. The results of mean skin friction and pressure on the bump surface, as well as the velocity statistics of the flow field, are compared to those obtained from equilibrium wall model (EQWM) simulations and published experimental data sets. The developed wall model is found to successfully capture the acceleration and deceleration of the turbulent boundary layer on the bump surface, providing better predictions of skin friction near the bump peak and exhibiting comparable performance to the EQWM with respect to the wall pressure and velocity field. We also conclude that the subgrid-scale model is crucial to the accurate prediction of the flow field, in particular the prediction of separation.

boundary layer↗