Flexible formulation of value for experiment interpretation and design
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36 MATERIALS SCIENCE↗
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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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Automating Component-Level Stress Measurements for Inverter Reliability Estimation
In the near future, grid operators are expected to regularly use advanced distributed energy resource (DER) functions, defined in IEEE 1547-2018, to perform a range of grid-support operations. Many of these functions adjust the active and reactive power of the device through commanded or autonomous operating modes which induce new stresses on the power electronics components. In this work, an experimental and theoretical framework is introduced which couples laboratory-measured component stress with advanced inverter functionality and derives a reduction in useful lifetime based on an applicable reliability model. Multiple DER devices were instrumented to calculate the additional component stress under multiple reactive power setpoints to estimate associated DER lifetime reductions. A clear increase in switch loss was demonstrated as a function of irradiance level and power factor. This is replicated in the system-level efficiency measurements, although magnitudes were different—suggesting other loss mechanisms exist. Using an approximate Arrhenius thermal model for the switches, the experimental data indicate a lifetime reduction of 1.5% when operating the inverter at 0.85 PF—compared to unity PF—assuming the DER failure mechanism thermally driven within the H-bridge. If other failure mechanisms are discovered for a set of power electronics devices, this testing and calculation framework can easily be tailored to those failure mechanisms.
Flicker, Jack (ORCID:0000000212232154)↗
Bringing Different Views Together: A Hybrid Cooperative Perception Framework for Connected Autonomous Vehicles
Cooperative perception will be essential for connected autonomous vehicles to enhance object recognition and optimize path planning by sending data information about the surrounding environment. However, an inherent challenge in existing systems is the high bandwidth cost of transmitting information in real-time, which restricts cooperative perception’s practicality. Here, this work presents a hybrid cooperative perception fusion framework aimed at mitigating this issue by optimizing data transmission according to available bandwidth or through data reduction techniques. Our methods ensure that vehicles can rapidly transmit high-confidence data without overwhelming the network. Experimental results indicate that our methodology substantially diminishes data transmission sizes while maintaining object detection accuracy. For cooperative perception in autonomous vehicle systems, our approach provides a scalable and effective way to get past the bandwidth barrier.
Carrillo, Dominic [Univ. of North Texas, Denton, T↗
Practical Insights on Applying Simulation-Based Control Methods in Experimental Studies
Advanced nuclear reactors are crucial to the future of energy both in the United States and around the globe. In contrast to the current operating fleet, they are characterized as being deployable in remote locations and able to operate in semi-autonomous or autonomous fashion. This leap forward necessitates a new reactor control paradigm. Because advanced nuclear reactors are still under development in the United States, the creation of new control methods to achieve autonomous operations has been based on systems modeling and simulation. However, an important factor in successfully deploying these new control methods is the ability to seamlessly transition from simulation environments to real-world settings. Control methods tested in both simulation and experimental settings need to be investigated in the context of advanced reactor applications. This work developed a series of simple controllers for Idaho National Laboratory (INL)’s Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor operating in load-following scenarios. These controllers were tested in both simulation and experimental settings, and a comparative performance analysis was performed. The simulation tests leveraged the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND) software developed in a previous stage of the current effort, along with the MARVEL Reactor Excursion and Leak Analysis Program (RELAP5-3D) and Monte Carlo N-Particle (MCNP) models. The experimental tests leveraged the COMMAND software, MARVEL models, and the U.S. Department of Energy Microreactor Program’s Microreactor Automated Control System (MACS). MACS was developed to serve as a control method testbed. It was customized to mirror the MARVEL microreactor, and COMMAND enabled MACS to emulate the physics of MARVEL. The load-following controller was developed using the simulation platform, with efforts to emulate real systems by introducing actuator saturation and noise. These factors were incrementally accounted for in the controller design. After finalizing the controller design, it was implemented with the experimental setup. The experimental conditions tested included an initial test under conditions similar to the final simulation test, and two additional scenarios. The first scenario introduced additional actuator saturation to account for equipment aging over time, which was unknown to the controller. The second scenario introduced sensor delay, a phenomenon anticipated with the use of remote operations or wireless communication in advanced reactors. These tests revealed several notable differences. While the controller performed well in simulation, it exhibited several limitations when transitioning to hardware. The main challenges involved maintaining the steady-state target power, as evidenced by larger error values between the true reactor power and setpoint power, as well as persistent oscillations in controlled reactor power. These issues could lead to unacceptable transient conditions in real reactor testing. Introducing actuator aging and stochastic delays in the experimental setup significantly impacted controller performance, resulting in increased overshoot and undershoot, and exacerbated error and oscillations previously mentioned. These findings underscore the importance of experimental testbeds for testing and validating control methods, as controllers developed using only theory and/or simulation may perform unexpectedly when applied to actual hardware. This research emphasizes the need for an experimental testbed for achieving such validation.
46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
Artificial Intelligence for Autonomous Molecular Design: A Perspective
Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery.
59 BASIC BIOLOGICAL SCIENCES↗
A hybrid neural architecture: Online attosecond x-ray characterization
The emergence of high-repetition-rate x-ray free-electron lasers (XFELs), such as SLAC’s LCLS-II, serves as our canonical example for autonomous controls that necessitate high-throughput diagnostics paired with streaming computational pipelines capable of single-shot analysis with extremely low latency. We present the deterministic characterization with an integrated parallelizable hybrid resolver architecture, a hybrid machine learning framework designed for fast, accurate analysis of XFEL diagnostics using angular streaking-based sinogram images. This architecture integrates convolutional neural networks and bidirectional long short-term memory models to denoise input, identify x-ray sub-spike features, and extract sub-spike relative delays with sub-30 attosecond temporal resolution. Deployed on low-latency hardware, it achieves over 10 kHz throughput with 168.3 μs inference latency, indicating scalability to 14 kHz with field-programmable gate array integration. By transforming regression tasks into classification problems and leveraging optimized error encoding, we achieve high precision with low-latency performance that is critical for real-time streaming event selection and experimental control feedback signals. This represents a key development in real-time control pipelines for next-generation autonomous science, generally, and high repetition-rate x-ray experiments in particular.
Accelerator Physics (physics.acc-ph)↗
Basic Research Needs for Inverse Methods for Complex Systems under Uncertainty
Inverse problems, which aim to infer unknown properties of a system using experimental and observational data, are central to addressing many of the U.S. Department of Energy’s (DOE) most critical scientific and engineering challenges. Accurate, computationally efficient, and data-efficient solutions to inverse problems are essential for advancing DOE mission-critical science drivers, including analyzing data from large-scale experimental facilities, optimizing fusion reactor performance, accelerating materials discovery, enhancing geophysical imaging, improving wildfire predictions, and enabling autonomous systems and digital twins. However, these problems are becoming increasingly complex, often involving nonlinear, highdimensional, and interconnected systems and models that span multiple physics and scales, while relying on data with varying quantity, quality, and information content. Compounding these challenges is the uncertainty inherent in DOE-relevant systems, where errors in inputs, noise in data, incompleteness of data, and discrepancies between models and reality constrain the accuracy and precision of solutions. At the same time, the convergence of recent scientific computing trends—scientific machine learning, artificial intelligence, and computing advances such as exascale computing—is creating unprecedented opportunities for tackling these challenges. The cross-cutting nature of inverse problems, combined with their growing complexity and rapidly evolving data and algorithmic demands, strongly motivates the formulation of a prioritized research agenda to maximize their capabilities and impact. In response to this need, DOE’s Advanced Scientific Computing Research (ASCR) program in the Office of Science convened the Workshop on Basic Research Needs for Inverse Problems for Complex Systems Under Uncertainty in June 2025. This workshop brought together experts across disciplines to identify grand challenges and major opportunities in the field. Through collaborative discussions, the workshop defined transformative research directions aimed at addressing the mathematical, statistical, and computational challenges posed by inverse problems under uncertainty. As a result of these efforts, four priority research directions (PRDs) were identified to guide future research and development in this area. These PRDs, summarized below, represent a roadmap for advancing the foundational science and mathematics of inverse problems, enabling robust, scalable, and uncertainty-aware solutions that are critical for DOE applications.
97 MATHEMATICS AND COMPUTING↗
Autonomous and dynamic precursor selection for solid-state materials synthesis
Abstract Solid-state synthesis plays an important role in the development of new materials and technologies. While in situ characterization and ab-initio computations have advanced our understanding of materials synthesis, experiments targeting new compounds often still require many different precursors and conditions to be tested. Here we introduce an algorithm (ARROWS 3 ) designed to automate the selection of optimal precursors for solid-state materials synthesis. This algorithm actively learns from experimental outcomes to determine which precursors lead to unfavorable reactions that form highly stable intermediates, preventing the target material’s formation. Based on this information, ARROWS 3 proposes new experiments using precursors it predicts to avoid such intermediates, thereby retaining a larger thermodynamic driving force to form the target. We validate this approach on three experimental datasets, containing results from over 200 synthesis procedures. In comparison to black-box optimization, ARROWS 3 identifies effective precursor sets for each target while requiring substantially fewer experimental iterations. These findings highlight the importance of domain knowledge in optimization algorithms for materials synthesis, which are critical for the development of fully autonomous research platforms.
36 MATERIALS SCIENCE↗
Characterization and automated optimization of laser-driven proton beams from converging liquid sheet jet targets
Compact, stable, and versatile laser-driven ion sources hold great promise for applications ranging from medicine to materials science and fundamental physics. While single-shot sources have demonstrated favorable beam properties, including the peak fluxes necessary for several applications, high-repetition-rate operation will be necessary to generate and sustain the high average flux needed for many of the most exciting applications of laser-driven ion sources. Further, to navigate through the high-dimensional space of laser and target parameters toward experimental optima, it is essential to develop ion acceleration platforms compatible with machine learning techniques and capable of autonomous real-time optimization. Here, we present a multi-Hz ion acceleration platform employing a liquid sheet jet target. We characterize the laser-plasma interaction and the laser-driven proton beam across a variety of key parameters governing the interaction using an extensive suite of online diagnostics. We also demonstrate real-time, closed-loop optimization of the ion beam maximum energy by tuning the laser wave front using a Bayesian optimization scheme. This approach increased the maximum proton energy by 11% compared to a manually optimized wave front by enhancing the energy concentration within the laser focal spot, demonstrating the potential for closed-loop optimization schemes to tune future ion accelerators for robust high-repetition-rate operation.
Glenn, G. D. [SLAC National Accelerator Laboratory↗
Autonomous phototaxis of hydrogel swimmers
The design of synthetic soft matter capable of emulating the complex behaviors of living organisms, such as sensing and adapting to their environment, remains an important challenge in developing biomimetic materials. Functionalized hydrogels are ideal candidates for such materials since they are highly responsive to their environment and can be operated in water. In this work, we investigate a hybrid bonding hydrogel composed of peptide amphiphile supramolecular nanofibers covalently attached to a photoresponsive network, in which high-aspect-ratio ferromagnetic nanowires are aligned along the length of the sample, designed to swim under oscillating magnetic fields. This hybrid hydrogel swimmer can autonomously swim toward a light source by utilizing photoinduced interactions between supramolecular and covalent networks reminiscent of phototactic swimming in living systems. Using a combination of experimental techniques and a continuum model incorporating photochemistry, magnetoelasticity, and hydrodynamics, we explain the swimming mechanism and predict phototactic behavior. Our work highlights the potential role of hybrid bonding polymers, which leverage the interplay between supramolecular assemblies and covalent networks. We demonstrate how these polymers can be tailored to react dynamically to their environment, paving the way for developing intelligent and autonomous robotic systems.
Science & Technology - Other Topics↗
Autonomous Tuning and Charge-State Detection of Gate-Defined Quantum Dots
Defining quantum dots in semiconductor-based heterostructures is an essential step in initializing solid-state qubits. With growing device complexity and increasing number of functional devices required for measurements, a manual approach to finding suitable gate voltages to confine electrons electrostatically is impractical. Here, we implement a two-stage device characterization and dot-tuning process, which first determines whether devices are functional and then attempts to tune the functional devices to the single or double quantum-dot regime. We show that automating well-established manual-tuning procedures and replacing the experimenter’s decisions by supervised machine learning is sufficient to tune double quantum dots in multiple devices without premeasured input or manual intervention. The quality of measurement results and charge states are assessed by four binary classifiers trained with experimental data, reflecting real device behavior. We compare and optimize eight models and different data preprocessing techniques for each of the classifiers to achieve reliable autonomous tuning, an essential step towards scalable quantum systems in quantum-dot-based qubit architectures.
Darulova, J↗
Perspectives for artificial intelligence in bioprocess automation
Recent advances in artificial intelligence (AI) have rapidly changed the lab automation landscape, promoting self-driving laboratories (SDLs) that enable autonomous scientific discovery. These trends are increasingly applied in bioprocess development, yet bioprocessing faces unique challenges - biological complexity, regulatory and safety requirements, and multiscale experimentation - that distinguish it from other automation domains. Rather than pursuing full autonomy, we foresee that hybrid SDLs, combining AI-driven decision-making with sustained human oversight, represent the most practical near-term trajectory. This review examines three interconnected perspectives: (i) hybrid human-machine decision-making for bioprocessing; (ii) laboratory design considerations in the era of AI; and (iii) scale-up challenges when transitioning from screening to manufacturing. We highlight critical gaps in data standardization and the required community efforts necessary to realize autonomous bioprocess innovation.
Helleckes, Laura Marie↗
Towards robust autonomous impedance spectroscopy analysis: A calibrated hierarchical Bayesian approach for electrochemical impedance spectroscopy (EIS) inversion
Distribution-based analyses, such as the distribution of relaxation times (DRT) and the distribution of diffusion times (DDT), present model-free alternatives to equivalent circuit modeling for analysis of electrochemical impedance spectroscopy (EIS) data. However, reconstructing such distributions from noisy impedance data is an ill-posed problem that must be solved with specialized inversion algorithms, requiring careful control and tuning. Furthermore, most inversion algorithms developed to date can only solve problems of limited complexity. Herein, we present a new hierarchical Bayesian method for EIS inversion, leveraging efficient algorithms for optimization and Hamiltonian Monte Carlo (HMC) sampling to solve models of arbitrary complexity. We overcome the challenge of ad-hoc parameter tuning by encoding intrinsic characteristics of the DRT and DDT into flexible prior distributions and “pre-calibrating” the model to simulated data. This approach is versatile, highly robust to noise, and provides quantitative estimates of both the error structure of the data and the uncertainty in the recovered distributions. The model is validated with simulated data to demonstrate accurate recovery of the DRT and the DDT. The method also shows promise for simultaneous recovery of multiple distributions, raising the intriguing possibility of semi-autonomous EIS analysis and ad-hoc model construction. Finally, the practical utility of the method is illustrated with experimental data. Throughout, we draw comparisons to several recently published EIS inversion methodologies.
36 MATERIALS SCIENCE↗
Direct Subsurface Measurements through Precise Micro Drilling
Wellbore integrity is a significant problem in the U.S. and worldwide, which has serious adverse environmental and energy security consequences. Wells are constructed with a cement barrier designed to last about 50 years. Indirect measurements and models are commonly used to identify wellbore damage and leakage, often producing subjective and even erroneous results. The research presented herein focuses on new technologies to improve monitoring and detection of wellbore failures (leaks) by developing a multi-step machine learning approach to localize two types of thermal defects within a wellbore model, a prototype mechatronic system for automatically drilling small diameter holes of arbitrary depth to monitor the integrity of oil and gas wells in situ, and benchtop testing and analyses to support the development of an autonomous real-time diagnostic tool to enable sensor emplacement for monitoring wellbore integrity. Each technology was supported by experimental results. This research has provided tools to aid in the detection of wellbore leaks and significantly enhanced our understanding of the interaction between small-hole drilling and wellbore materials.
42 ENGINEERING↗
Autonomous monitoring of algal biomass: Success stories and lessons learned from long-term field deployment
Autonomous, high-frequency monitoring of outdoor algal ponds is needed to quantify biomass productivity and detect culture decline in environments prone to contamination, grazers, and variable operating conditions. We report successes and lessons learned in translating a laboratory spectroradiometric monitoring approach to a multi-year autonomous field deployment at the Arizona Center for Algae Technology and Innovation (AzCATI). The system measures spectrally resolved pond reflectance by ratioing upwelling radiance from each raceway to simultaneous downwelling sky irradiance using fiber-coupled spectrometers. A physics-based reflectance model (ASHARP) is fit to each spectrum pair to estimate optical parameters, including a biomass-proxy coefficient (C a ) which enables near-real-time tracking of biomass accumulation and culture state at 2–5 min intervals. From May 2022 through September 2025 the platform operated continuously while scaling from two to six raceway ponds. Several strains of algae were monitored successfully, including the high productivity Tetraselmis striata and Picochlorum celeri. Transitioning data acquisition from a Windows laptop to a Raspberry Pi improved uptime from 57% (2022) to ~89% (2024–2025) and enabled routine real-time analysis. Further, we converted relative biomass estimates to absolute ash-free dry weight (AFDW) using experimentally-derived calibrations, providing field-relevant biomass predictions with conservative confidence bounds. These results demonstrate the feasibility of long-term, autonomous optical monitoring for well-mixed open-raceway algal cultivation and provide practical guidance for reliable field operation and scaling.
Katinas, Christopher Michael [Sandia National Labo↗
Demonstration of Autonomous Emittance Characterization at the Argonne Wakefield Accelerator
Transverse beam emittance plays a key role in the performance of high-brightness accelerators. Characterizing beam emittance is often carried out using a quadrupole scan, which fits beam matrix elements to experimental measurements using first-order beam dynamics. Despite its simplicity at face value, this procedure is difficult to automate due to practical limitations. Key issues that must be addressed include maintaining beam size measurement validity by keeping beams within the radius of diagnostic screens, ensuring that measurement fitting produces physically valid results, and accurately characterizing emittance uncertainty. We describe a demonstration of the Bayesian exploration technique towards solving this problem at the Argonne Wakefield Accelerator, enabling a turn-key, autonomous quadrupole scan tool that can be used to quickly measure beam emittances at various locations in accelerators with limited operator input.
Roussel, Ryan↗
Dynamic in-context learning with conversational models for data extraction and materials property prediction
The advent of natural language processing and large language models (LLMs) has revolutionized the extraction of data from unstructured scholarly papers. However, ensuring data trustworthiness remains a significant challenge. In this paper, we introduce PropertyExtractor, an open-source tool that leverages advanced conversational LLMs such as Google gemini-pro and OpenAI gpt-4, blends zero-shot with few-shot in-context learning, and employs engineered prompts for the dynamic refinement of structured information hierarchies—enabling autonomous, efficient, scalable, and accurate identification, extraction, and verification of material property data. Our tests on material data demonstrate precision and recall that exceed 95% with an error rate of ∼9%, highlighting the effectiveness and versatility of the toolkit. Finally, databases for 2D material thicknesses, a critical parameter for device integration, and energy bandgap values are developed using PropertyExtractor. In particular, for the thickness database, the rapid evolution of the field has outpaced both experimental measurements and computational methods, creating a significant data gap. Our work addresses this gap and showcases the potential of PropertyExtractor as a reliable and efficient tool for the autonomous generation of various material property databases, advancing the field.
Ekuma, Chinedu E. (ORCID:0000000258527556)↗
Spontaneous Reorganization of DNA-Based Polymers in Higher Ordered Structures Fueled by RNA
We demonstrate a strategy that allows for the spontaneous reconfiguration of self-assembled DNA polymers exploiting RNA as chemical fuel. To do this, we have rationally designed orthogonally addressable DNA building blocks that can be transiently deactivated by RNA fuels and subtracted temporarily from participation in the self-assembly process. Through a fine modulation of the rate at which the building blocks are reactivated we can carefully control the final composition of the polymer and convert a disordered polymer in a higher order polymer, which is disfavored from a thermodynamic point of view. We measure the dynamic reconfiguration via fluorescent signals and confocal microscopy, and we derive a kinetic model that captures the experimental results. Our approach suggests a novel route toward the development of biomolecular materials in which engineered chemical reactions support the autonomous spatial reorganization of multiple components.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗