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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale computational resources present a significant bottleneck. Furthermore, examples of large-scale computational discovery carried through experimental validation remain scarce, especially for materials with product applicability. In this paper, we demonstrate how this vision became reality by first combining state-of-the-art artificial intelligence (AI) models and traditional physics-based models on cloud high performance computing (HPC) resources to quickly navigate through more than 32 million candidates and predict around half a million potentially stable materials. Focusing on solid-state electrolytes for battery applications, our discovery pipeline further identified 18 promising candidates with new compositions and rediscovered a decade’s worth of collective knowledge in the field as a byproduct. By employing around one thousand virtual machines in the cloud, this process took less than 80 hours. We then synthesized and experimentally characterized the structures and conductivities of our top candidates, the Na x Li 3-x YCl 6 (0.5 ≤ x ≤ 2.5) series, demonstrating the potential of these compounds to serve as solid electrolytes. Additional candidate materials are currently under experimental investigation that could offer more examples of the computational discovery of new phases of Li- and Na-conducting solid electrolytes. We believe this unprecedented approach of synergistically integrating AI models and cloud HPC not only accelerates materials discovery but also showcases the potency of AI-guided experimentation in unlocking transformative scientific breakthroughs with real-world applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deep Generative Models in Energy System Applications: Review, Challenges, and Future Directions

In recent years, with the advent of mature machine learning products like ChatGPT, Stable Diffusion, and Sora, the world has witnessed tremendous changes driven by the rapid development of generative artificial intelligence (GAI). Beyond applications in text, speech, image, and video creation, deep generative models (DGMs) underpinning these cutting-edge technologies have also been employed by domain researchers to address scientific and engineering challenges. This paper aims to fill a gap in the research community by providing a systematic review of how DGMs have been utilized in energy system applications. After introducing four most popular DGMs, we review and categorize 196 research articles into five focus areas: data generation, forecasting, situational awareness, modeling, and optimal decision-making. Through this classification, we uncover trends in how DGMs are employed for each type of problem, highlighting GAI techniques that contribute to breakthroughs over traditional methods. We discuss limitations in existing literature, engineering challenges, and propose future directions, all tailored to the unique nature of problems in energy system engineering. Our goal is to offer insights for energy system domain researchers, providing a comprehensive view of existing studies and potential future opportunities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Real-time streamflow forecasting: AI vs. Hydrologic insights

In this paper, we propose a set of simple benchmarks for the evaluation of data-based models for real-time streamflow forecasting, such as those developed with sophisticated Artificial Intelligence (AI) algorithms. The benchmarks are also data-based and provide context to judge incremental improvements in the performance metrics from the more complicated approaches. The benchmarks include temporal and spatial persistence, persistence corrected for baseflow and streamflow, as well as river distance weighted runoff obtained from space-time distributed rainfall. In the development of the benchmarks, we use basic hydrologic insights such as flow aggregation by the river network, scale-dependence in basin response, streamflow partitioning into quick flow and baseflow, water travel time, and rainfall averaging by the basin width function. The study uses 140 streamflow gauges in Iowa that cover a range of basin scales between 7 and 37,000 km 2 . The data cover 17 years. This work demonstrates that the proposed benchmarks can provide good performance according to several commonly used metrics. For example, streamflow forecasting at half of the test locations across years achieves a Kling-Gupta Efficiency (KGE) score of 0.6 or higher at one-day ahead lead time, and 20% of cases reach the KGE of 0.8 or higher. The proposed benchmarks are easy to implement and should prove useful for developers of data-based as well as physics-based hydrologic models and real-time data assimilation techniques.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Progress and Challenges for Memtransistors in Neuromorphic Circuits and Systems

Due to the increasing importance of artificial intelligence (AI), significant recent effort has been devoted to the development of neuromorphic circuits that seek to emulate the energy-efficient information processing of the brain. While non-volatile memory (NVM) based on resistive switches, phase-change memory, and magnetic tunnel junctions has shown potential for implementing neural networks, additional multi-terminal device concepts are required for more sophisticated bio-realistic functions. Of particular interest are memtransistors based on low-dimensional nanomaterials, which are capable of electrostatically tuning memory and learning behavior at the device level. Herein, a conceptual overview of the memtransistor is provided in the context of neuromorphic circuits. Recent progress is surveyed for memtransistors and related multi-terminal NVM devices including dual-gated floating-gate memories, dual-gated ferroelectric transistors, and dual-gated van der Waals heterojunctions. Further, the different materials systems and device architectures are classified based on the degree of control and relative tunability of synaptic behavior, with an emphasis on device concepts that harness the reduced dimensionality, weak electrostatic screening, and phase-changes properties of nanomaterials. Finally, strategies for achieving wafer-scale integration of memtransistors and multi-terminal NVM devices are delineated, with specific attention given to the materials challenges for practical neuromorphic circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ASCENDS: Advanced data SCiENce toolkit for Non-Data Scientists

Recently, advances in machine learning and artificial intelligence have been playing more and more critical roles in a wide range of areas. For the last several years, industries have shown that how learning from data, identifying patterns and making decisions with minimal human intervention can be extremely useful to their business (e.g., image classification, recommending a product to a customer, finding friends in a social network, predicting customers actions, etc.). These success stories have been motivating scientists who study physics, chemistry, materials, medicine, and many other subjects, to explore a new pathway of utilizing machine learning techniques like regression and classification for their scientific activities. However, most existing machine learning tools, systems, and methodologies have been developed for programming experts but not for scientists (or any users) who have no or little knowledge of programming. ASCENDS is a toolkit that is developed to assist scientists (or any persons) who want to use their data for machine learning tasks, more specifically, correlation analysis, regression, and classification. ASCENDS does not require programming skills. Instead, it provides a set of simple but powerful CLI (Command Line Interface) and GUI (Graphic User Interface) tools for non-data scientists to be able to intuitively perform advanced data analysis and machine learning techniques. ASCENDS has been implemented by wrapping around opensource software including Keras, TensorFlow, and scikit-learn.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Evaluating Acoustic vs. AI-Based Satellite Leak Detection in Aging US Water Infrastructure: A Cost and Energy Savings Analysis

The aging water distribution system in the United States, constructed mainly during the 1970s with some pipes dating back 125 years, is experiencing significant deterioration leading to substantial water losses. Along with the potential for water loss savings, improvements in the distribution system by using leak detection technologies can create net energy and cost savings. In this work, a new framework has been presented to calculate the economic level of leakage within water supply and distribution systems for two primary leak detection technologies (acoustic vs. satellite). In this work, a new framework is presented to calculate the economic level of leakage (ELL) within water supply and distribution systems to support smart infrastructure in smart cities. A case study focused using water audit data from Atlanta, Georgia, compared the costs of two leak mitigation technologies: conventional acoustic leak detection and artificial intelligence–assisted satellite leak detection technology, which employs machine learning algorithms to identify potential leak signatures from satellite imagery. The ELL results revealed that conducting one survey would be optimum for an acoustic survey, whereas the method suggested that it would be expensive to utilize satellite-based leak detection technology. However, results for cumulative financial analysis over a 3-year period for both technologies revealed both to be economically favorable with conventional acoustic leak detection technology generating higher net economic benefits of USD 2.4 million, surpassing satellite detection by 50%. A broader national analysis was conducted to explore the potential benefits of US water infrastructure mirroring the exemplary conditions of Germany and The Netherlands. Achieving similar infrastructure leakage index (ILI) values could result in annual cost savings of $\$4$–$\$4.8$ billion and primary energy savings of 1.6–1.9 TWh. These results demonstrate the value of combining economic modeling with advanced leak detection technologies to support sustainable, cost-efficient water infrastructure strategies in urban environments, contributing to more sustainable smart living outcomes.

acoustic leak detection↗
DOE OSTI2025

Considerations for Distributed Edge Data Centers and Use of Building Loads to Support Large Interconnections

The rapid expansion of artificial intelligence (AI) and machine learning is driving unprecedented electricity demand from data centers. It is predicted that by 2030, 90% of AI workloads will be inference-based, requiring interconnection of multiple low-latency edge data centers (<20 MW) sited closer to end users - often on already constrained distribution feeders. Although individually small, these loads can aggregate to large loads per feeder, straining infrastructure, creating multi-year interconnection delays, and driving up customer costs. This paper proposes a data center-focused grid-integration framework that combines feeder hosting capacity analysis with building energy efficiency, building load flexibility, and waste heat reuse to expand effective feeder and substation headroom. Such approaches can reduce interconnection delays, lower costs for ratepayers, and accelerate AI-ready infrastructure deployment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

A Data Science and Machine Learning Platform Supporting Large Particle Accelerator Control and Diagnostics Applications Final Report: SBIR Initial Phase II DE-SC0022583

The Machine Learning Data Platform (MLDP) is a product providing full-stack support for data science, Machine Learning, and Artificial Intelligence (ML/AI) applications at particle accelerator and large experimental physics facilities. It supports ML/AI applications from front-end, high-speed acquisition of heterogeneous, time-series data, through data archiving and management, to back-end analysis. The MLDP embodies a “data-science ready” platform for data analysis and ML/AI applications in diagnosis, modelling, control, and optimization of these facilities. It provides data scientists and applications a consistent, datacentric interface to archive data standardizing implementation and deployment of ML/AI algorithms to different operations configurations within the same facility, or between facilities. Being an open-source, public-domain project, the MLDP is intended for broadest possible impact by increasing accessibility and minimizing the required expertise for installation and operation. The MLDP can also be deployed at user facilities for experimental data collection, archiving, and analysis. It is capable of acquisition and archiving of heterogeneous data from experimental equipment (e.g., images, arrays, structures, etc.) along with system hardware configurations (e.g., scalars, tables), control system process variables, and any metadata required for provenance. Thus, the MLDP can manage experimental data through its entire lifecycle, from acquisition and archiving, through analysis and investigation, to release and final publication.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Computing with a Chemical Reservoir

Contemporary computation is expensive, with large language models and artificial intelligence becoming more common in daily life. However, high-performance computing is reaching the limits in speed and energy expenditure, and domain science requires ever-increasing computational capacity, with simulations and data analysis pipelines ever-growing in complexity. As we progress towards post-exascale computation, with the associated high energy costs, new methods of energy-conscious computation are required. Novel analog and hybrid digital-analog systems can overcome these challenges, and chemical reactions offer a promising avenue. Computers based on chemistry can provide compact desktop devices with immense computational power. These devices are readily scalable by considering greater reaction systems or vessels, meeting the high-performance requirements for scientific workflows. In this article, we present ChemComp, a compilation pipeline for the conversion of ordinary differential equations into implementable chemical reactions. We then demonstrate the solving capabilities of ChemComp by emulating a potential chemical reservoir device. We leverage the multi-layer intermediate representation (MLIR) compiler framework to implement an expressive chemical reaction abstraction and propose a path for chemical reaction networks (CRNs) to represent mathematical problems effectively. Combined, we demonstrate a potential workflow that can harness chemistry’s computing power to create energy-efficient, high-performance computation systems for contemporary computing needs.

artificial intelligence↗
DOE OSTI2022

When not to use machine learning: A perspective on potential and limitations

Abstract The unparalleled success of artificial intelligence (AI) in the technology sector has catalyzed an enormous amount of research in the scientific community. It has proven to be a powerful tool, but as with any rapidly developing field, the deluge of information can be overwhelming, confusing, and sometimes misleading. This can make it easy to become lost in the same hype cycles that have historically ended in the periods of scarce funding and depleted expectations known as AI winters. Furthermore, although the importance of innovative, high-risk research cannot be overstated, it is also imperative to understand the fundamental limits of available techniques, especially in young fields where the rules appear to be constantly rewritten and as the likelihood of application to high-stakes scenarios increases. In this article, we highlight the guiding principles of data-driven modeling, how these principles imbue models with almost magical predictive power, and how they also impose limitations on the scope of problems they can address. Particularly, understanding when not to use data-driven techniques, such as machine learning, is not something commonly explored, but is just as important as knowing how to apply the techniques properly. We hope that the discussion to follow provides researchers throughout the sciences with a better understanding of when said techniques are appropriate, the pitfalls to watch for, and most importantly, the confidence to leverage the power they can provide. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Toward more-robust, AI-enabled subsurface seismic imaging for geotechnical applications

Non-invasive seismic imaging has the potential to cost-effectively evaluate large volumes of subsurface material to inform geotechnical site investigation. However, seismic imaging using full waveform inversion (FWI) requires significant computational time and is dependent on an initial starting model. As a result, FWI has not yet been widely adopted into geotechnical practice. Previous efforts, on relatively simple two-layered models, indicate that data-driven artificial intelligence (AI) models may be as effective as FWI at predicting 2D images of shear wave velocity (V s ). Furthermore, the AI model predictions can be made almost instantaneously after data acquisition and do not require an initial starting model. We examine the generality of these findings by developing a new AI model for subsurface seismic imaging, whereby we make several notable contributions. First, we architect a multimodal AI model that combines time- and frequency-domain representations of the seismic wavefield to predict a 50 m by 20 m subsurface image of V s . Second, we developed a new diverse dataset of 100,000 images with their corresponding seismic wavefields to train the AI model. Third, we propose four physics-informed data augmentations for data-driven seismic imaging. Fourth, we develop two prediction consistency tests to evaluate the model’s performance when the true subsurface is unknown. Our final model, which has been made publicly available, is capable of predicting a subsurface V s image from a single seismic wavefield with an average, mean absolute percent error (MAPE) of 24 %. The predictive model is applied to a field dataset and shown to be consistent with local geology and shear-wave refraction measurements from the same location.

Artificial intelligence↗
DOE OSTI2023

Accelerating crystal structure determination with iterative AlphaFold prediction

Experimental structure determination can be accelerated with artificial intelligence (AI)-based structure-prediction methods such as AlphaFold . Here, an automatic procedure requiring only sequence information and crystallographic data is presented that uses AlphaFold predictions to produce an electron-density map and a structural model. Iterating through cycles of structure prediction is a key element of this procedure: a predicted model rebuilt in one cycle is used as a template for prediction in the next cycle. This procedure was applied to X-ray data for 215 structures released by the Protein Data Bank in a recent six-month period. In 87% of cases our procedure yielded a model with at least 50% of C α atoms matching those in the deposited models within 2 Å. Predictions from the iterative template-guided prediction procedure were more accurate than those obtained without templates. It is concluded that AlphaFold predictions obtained based on sequence information alone are usually accurate enough to solve the crystallographic phase problem with molecular replacement, and a general strategy for macromolecular structure determination that includes AI-based prediction both as a starting point and as a method of model optimization is suggested.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Are humans still necessary? Expanding the discussion

The rise of automation, artificial intelligence (AI), and autonomous systems raises important questions about the future role of humans and the field of human factors/ergonomics in workplaces. This paper builds on Dr. Peter Hancock’s 2023 ‘Are Humans Still Necessary?’ article published in the Ergonomics journal. Using a multi-method approach that included a debate, opinion polling, roundtable discussions, and AI queries, the current effort examined the necessity of human involvement in future work environments. Debate team members presented arguments for and against the need for human workers, considering human factors, technology, and socioeconomic factors. Observations indicate that while AI may handle routine tasks, humans will likely remain essential for complex decision making, creativity, and ethical considerations. The paper advocates for viewing workplace dynamics as collaborative human-AI partnerships rather than competition, highlighting the need for a transdisciplinary approach in which human factors/ergonomics professionals play a vital role in enhancing these relationships.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

ReVise: A Human-AI Interface for Incremental Algorithmic Recourse

The recent adoption of artificial intelligence in socio-technical systems raises concerns about the black-box nature of the resulting decisions in fields such as hiring, finance, admissions, etc. If data subjects—such as job applicants, loan applicants, and students—receive an unfavorable outcome, they may be interested in algorithmic recourse, which involves updating certain features to yield a more favorable result when re-evaluated by algorithmic decision-making. Unfortunately, when individuals do not fully understand the incremental steps needed to change their circumstances, they risk following misguided paths that can lead to significant, long-term adverse consequences. Existing recourse approaches focus exclusively on the final recourse goal but neglect the possible incremental steps to reach the goal with real-life constraints, user preferences, and model artifacts. To address this gap, we formulate a visual analytic workflow for incremental recourse planning in collaboration with AI/ML experts and contribute an interactive visualization interface that helps data subjects efficiently navigate the recourse alternatives and make an informed decision. We also present one of the many usage scenarios, developed during exploratory feedback sessions with twelve graduate students using a real-world dataset, which demonstrates that our approach can be instrumental for data subjects in choosing a suitable recourse path.

algorithmic recourse↗
DOE OSTI2025

Generative AI for design of nanoporous materials: review and future prospects

Generative artificial intelligence (AI) is emerging as a powerful tool for advancing the design of nanoporous materials such as metal–organic frameworks, covalent–organic frameworks, and zeolites. These materials have potential application in important areas such as carbon capture, catalysis, gas storage, chemical separation, and drug delivery due to their modular, tunable structures, and their performance in these areas depends on precise control over their structure, chemical functionalities, and properties. Herein, we provide a review of generative AI algorithms that are emerging as powerful tools for the design of nanoporous materials, namely generative adversarial networks, variational autoencoders, diffusion models, genetic algorithms, reinforcement learning, and large language models. Some models are particularly good at generating diverse and high-quality designs, while others excel at exploring large design spaces or optimizing materials with desired properties. Certain algorithms also allow for efficient transitions between different designs, and some offer versatility in generating materials based on textual input. We discuss the advantages, limitations, and applications of these algorithms in porous material design and emphasize the future potential of integrating AI with experimental workflows to accelerate the development and validation of AI-generated materials.

36 MATERIALS SCIENCE↗