Publications
National Security
Autonomous Synthesis and Inverse Design of Electronic Polymers with High Efficiency and Accuracy. Wu, Yukun; Vriza, Aikaterini; Ozgulbas, Doga; Vescovi, Rafael; Zhou, Jianing; Wang, Zhiyang; Hu, Shiyu; Zhang, Yuepeng; Yang, Qiaomu; Österholm, Anna; Reynolds, John; Sankaranarayanan, Subramanian; Chan, Maria; Foster, Ian; Chan, Henry; Mei, Jianguo; Xu, Jie.
Materials Chemistry (2025)
Data-Driven Design of Electrolyte Additives Supporting High-Performance 5 V LiNi0.5Mn1.5O4 Positive Electrodes. Wang, Bingning; Doan, Hieu A.; Son, Seoung-Bum; Abraham, Daniel P.; Trask, Stephen E.; Jansen, Andrew; Xu, Kang; Liao, Chen. Nature Communications (2025)
High-Throughput Discovery Illuminates Design Principles and Limits for Long-Lived Charged Species in Organic Electrolytes.Robertson, Lily A.; Shkrob, Ilya A.; Lewis, Ryan; Ward, Logan; Vescovi, Rafael; Diroll, Benjamin T.Journal of the American Chemical Society (2025)
Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows. Johnson, Matthew S.; Bross, David H.; Zádor, Judit. The Journal of Physical Chemistry C (2025)
Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability. Lee, Andrew S.; Elliott, Sarah; Harb, Hassan; Ward, Logan; Foster, Ian; Curtiss, Larry; Assary, Rajeev S. Journal of Chemical Information and Modeling (2024)
Multi-objective Latent Space Optimization of Generative Molecular Design Models. Abeer, A. N. M. Nafiz; Urban, Nathan M.; Weil, M. Ryan; Alexander, Francis J.; Yoon, Byung-Jun. Patterns (2024)
Energy
A Data-Driven Method for Modeling Creep–Fatigue Stress–Strain Behavior Using Neural ODEs. Deng, Hao; Messner, Mark C. Optimization and Engineering (2025)
A Hybrid Cross Section Generation Method Using Monte Carlo Codes for Nuclear Thermal Propulsion Nodal Diffusion Analysis. Smith, Jacob; Kotlyar, Dan. International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering (2025)
Requires Membership
Application of a Physics-Informed Convolutional Neural Network for Monitoring the Temperature Fields in High-Temperature Gas Reactors. Coppo Leite, Victor; Merzari, Elia; Novak, April; Ponciroli, Roberto; Ibarra, Lander. Nuclear Science and Engineering(2025)
Automated Generation of System Code Inputs from P&IDs Using Vision–Language Models*. Dave, Akshay J.; Nguyen, Tat Nghia; O’Grady, Dan; Hu, Rui; Vilim, Richard B. Nuclear Plant Instrumentation and Control & Human-Machine Interface Technology (2025)
*Requires Membership
Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: A System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling. Abulawi, Zaid; Hu, Rui; Balaprakash, Prasanna; Liu, Yang. Reliability Engineering & System Safety (2025)
Calibration of DART Parameters for the Simulation of Fission Gas Bubble Behaviors in U-Mo Fuel*. Mei, Zhi-Gang; Park, Gyuchul; Ye, Bei; Hasan, ATM Jahid; Beeler, Benjamin W. Transactions of the American Nuclear Society (2025)
*Requires Membership
Comparative Analysis of Hopfield Neural Network Performance in Processing Pulsed Infrared Thermography Images of Additively Manufactured Metals*. Avlonitis, Eleni S.; Zhang, Xin; Alamaniotis, Miltiadis; Heifetz, Alexander. Transactions of the American Nuclear Society (2025)
*Requires Membership
Developing Reduced-Order Models with Machine Learning for Gas Flow in Pebble Bed Reactors*. Dai, Dezhi; Wang, Haoyu; Yuan, Haomin. Transactions of the American Nuclear Society (2025)
*Requires Membership
Development of Whole-System Digital Twins for Advanced Reactors: Leveraging Graph Neural Networks and SAM Simulations. Liu, Yang; Alsafadi, Farah; Mui, Travis; O’Grady, Daniel; Hu, Rui. Nuclear Technology, Journal Name: Nuclear Technology Journal(2025)
From Simulation to Degradation Estimation: A Digital Twin Case Study of a Feedwater Heater*.
Li, Yeni; Dave, Akshay J.; Elmer, Thomas W.; Vilim, Richard B. Nuclear Plant Instrumentation and Control & Human-Machine Interface Technology (2025)
*Requires Membership
Model Development and Analysis of a High-Fidelity Neutron Transport Sensor: The Quadrupole Detector Concept for Measurement of the Flux Gradient. Wang, Haoyu; Ponciroli, Roberto; Vilim, Richard B.; Theos, Vasileios; Chatzidakis, Stylianos. (2025)
Numerical Analysis with Experimental Validation of Tube Fatigue Failure in Feedwater Heaters. Li, Yeni; Dave, Akshay J.; Elmer, Thomas W.; Retzer, Matthew; Vilim, Richard B. Engineering Failure Analysis (2025)
Resolving Turbulent Magnetohydrodynamics: A Hybrid Operator-Diffusion Framework. Kacmaz, Semih; Huerta, E. A.; Haas, Roland. Machine Learning: Science and Technology (2025)
Spatiotemporal Forecasting of the Edge Localized Modes in Tokamak Plasmas Using Neural Networks. Samaddar, Anirban; Gong, Qian; Madireddy, Sandeep; Hansen, Christopher; Joung, Semin; Smith, David R.; Sun, Yixuan; Ebrahimi, Fatima; Balapraksh, Prasanna; Nelson, Andrew Oakleigh. Machine Learning: Science and Technology (2025)
Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks. Aldeia Machado, Luiz C.; Coppo Leite, Victor; Merzari, Elia; Ponciroli, Roberto; Bhat, Pramatha; Wright, Lesley M.; Ibarra, Lander; Hassan, Yassin. ASME Journal of Heat and Mass Transfer (2025)
Transformers and Long Short-Term Memory Transfer Learning for Gen-IV Reactor Temperature Time Series Forecasting. Pantopoulou, Stella; Cilliers, Anthonie; Tsoukalas, Lefteri H.; Heifetz, Alexander. Energies (2025)
A Data-Driven Approach to Core Power Distribution Reconstruction in a Nuclear Reactor. Wang, Haoyu; Ponciroli, Roberto; Vilim, Richard B.; Theos, Vasileios; Chatzidakis, Stylianos. OSTI (2024)
A Safe Reinforcement Learning Algorithm for Supervisory Control of Power Plants. Sun, Yixuan; Khairy, Sami; Vilim, Richard B.; Hu, Rui; Dave, Akshay J. Knowledge-Based Systems (2024)
Foundation Models for the Electric Power Grid. Hamann, Hendrik F.; Brunschwiler, Thomas; Gjorgiev, Blazhe; Martins, Leonardo S. A.; Puech, Alban; Varbella, Anna; Weiss, Jonas; Bernabe-Moreno, Juan; Blondin Massé, Alexandre; Choi, Seong; Foster, Ian; Hodge, Bri-Mathias; Jain, Rishabh; Kim, Kibaek; Mai, Vincent; Mirallès, François; De Montigny, Martin; Ramos-Leaños, Octavio; Suprême, Hussein; Xie, Le; Youssef, El-Nasser S.; Zinflou, Arnaud; Belyi, Alexander J.; Bessa, Ricardo J.; Bhattarai, Bishnu Prasad; Schmude, Johannes; Sobolevsky, Stanislav. Joule (2024)
Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry-Informed Transfer Learning. Barra, Julián; Shahbazi, Shayan; Birri, Anthony; Chahal, Rajni; Isah, Ibrahim; Anwar, Muhammad Nouman; Starkus, Tyler; Balaprakash, Prasanna; Lam, Stephen. arXiv (2024)
Integrating Large Language Models for Explainable Fault Diagnosis in Complex Systems. Dave, Akshay J.; Nguyen, Tat Nghia; Vilim, Richard B. Transactions of the American Nuclear Society(2024)
Experimental Demonstration of a Data-Driven Control System for a Subcritical Nuclear Facility. Yu, Jiankai; Wilson, Jarod C.; Dave, Akshay J.; Sun, Kaichao; Forget, Benoit; Phillips, Bren
Progress in Nuclear Energy (2024)
Markov Decision Processes for Intelligent, Risk-Informed Asset-Management Decision-Making. Grabaskas, David; Zhao, Yunfei; Smidts, Carol; Moiseytseva, Vera; Ponciroli, Roberto; Brocheny, Pascal. Advanced Reactor Safety (ARS)(2024)
Physics-Based Machine Learning Framework for Inferring Remaining Useful Life of Feedwater Heaters. Li, Yeni; Dave, Akshay J.; Vilim, Richard B. International Congress on Advances in Nuclear Power Plants (2024)
Physics-Informed State-Space Neural Networks for Transport Phenomena. Dave, Akshay J.; Vilim, Richard B. Engineering Applications of Artificial Intelligence (2024)
Unsupervised Learning–Enabled Pulsed Infrared Thermographic Microscopy of Subsurface Defects in Stainless Steel. Zhang, Xin; Fang, Tianyang; Saniie, Jafar; Bakhtiari, Sasan; Heifetz, Alexander. Scientific Reports (2024)
Science
ADFilter—A Web Tool for New Physics Searches with Autoencoder-Based Anomaly Detection Using Deep Unsupervised Neural Networks. Chekanov, Sergei V.; Islam, Wasikul; Zhang, Rui; Luongo, Nicholas. Information (2025)
Anomalous Electroweak Physics Unraveled via Evidential Deep Learning. Kriesten, Brandon; Hobbs, T. J. The European Physical Journal C (2025)
DONUT: Physics-Aware Machine Learning for Real-Time X-Ray Nanodiffraction Analysis. Luo, Aileen; Zhou, Tao; Du, Ming; Holt, Martin V.; Singer, Andrej; Cherukara, Mathew J. (2025)
Learning PDFs Through Interpretable Latent Representations in Mellin Space. Kriesten, Brandon; Hobbs, T.J. Physical Review D(2025)
Machine-Learning Analysis of Radiative Decays to Dark Matter at the LHC. Arganda, Ernesto; Carena, Marcela; de los Rios, Martín; Perez, Andres D.; Rocha, Duncan; Sandá Seoane, Rosa M.; Wagner, Carlos E. M. Journal of High Energy Physics (2025)
Pointing Accuracy Improvements for the South Pole Telescope with Machine Learning. Chichura, P. M.; Rahlin, A.; Anderson, A. J.; Ansarinejad, B.; et al. Journal of Astronomical Instrumentation (2025)
Quantum Entropy as a Harbinger of Factorizability. Bloss, Henry; Kriesten, Brandon; Hobbs, T.J. Physics Letters B (2025)
RADAR—Radio Afterglow Detection and AI-driven Response: A Federated Framework for Gravitational Wave Event Follow-Up. Patel, Parth; Corsi, Alessandra; Huerta, E. A.; Merfeld, Kara; Tiki, Victoria; Li, Zilinghan; Bicer, Tekin; Chard, Kyle; Chard, Ryan; Foster, Ian T.; Gonthier, Maxime; Hayot-Sasson, Valerie; Nguyen, Hai Duc; Pan, Haochen. The Astrophysical Journal Supplement Series (2025)
Towards Generalizable Deep Ptychography Neural Networks. Vong, Albert; Henke, Steven; Hoidn, Oliver; Ruth, Hanna; Deng, Junjing; Hexemer, Alexander; Mehta, Apurva; Gleason, Arianna; Hancock, Levi; Schwarz, Nicholas. arXiv (2025)
AI-NERD: Elucidation of Relaxation Dynamics Beyond Equilibrium Through AI-Informed X-Ray Photon Correlation Spectroscopy. Horwath, James P.; Lin, Xiao-Min; He, Hongrui; Zhang, Qingteng; Dufresne, Eric M.; Chu, Miaoqi; Sankaranarayanan, Subramanian K.R.S.; Chen, Wei; Narayanan, Suresh; Cherukara, Mathew J. Nature Communications (2024)
Data-Driven Discovery of Dynamics From Time-Resolved Coherent Scattering. Andrejevic, Nina; Zhou, Tao; Zhang, Qingteng; Narayanan, Suresh; Cherukara, Mathew J.; Chan, Maria K. Y. npj Computational Materials (2024)
Emission Line Predictions for Mock Galaxy Catalogues: A New Differentiable and Empirical Mapping from DESI. Khederlarian, Ashod; Newman, Jeffrey A.; Andrews, Brett H.; Dey, Biprateep; et al. Monthly Notices of the Royal Astronomical Society (2024)
Enhancing the Hunt for New Phenomena in Dijet Final States Using Anomaly Detection Filters at the High-Luminosity Large Hadron Collider. Chekanov, Sergei V.; Zhang, Rui. The European Physical Journal Plus (2024)
Improving Neutrino Energy Estimation of Charged-Current Interaction Events with Recurrent Neural Networks in MicroBooNE. Abratenko, P.; Alterkait, O.; Andrade Aldana, D.; Arellano, L.; Asaadi, J.; Ashkenazi, A.; Balasubramanian, S.; Baller, B.; Barnard, A.; et al. (MicroBooNE Collaboration) Physical Review D (2024)
New Results in the CTEQ-TEA Global Analysis of Parton Distributions in the Nucleon. Ablat, A.; Courtoy, A.; Dulat, S.; Guzzi, M.; Hobbs, T. J.; Hou, T.-J.; Huston, J.; Mohan, K.; Lin, H.-W.; Nadolsky, P.; Sitiwaldi, I.; Xie, K.; Yan, M.; Yuan, C.-P. The European Physical Journal Plus (2024)
Rapid Detection of Rare Events from In Situ X-Ray Diffraction Data Using Machine Learning. Zheng, Weijian; Park, Jun-Sang; Kenesei, Peter; Ali, Ahsan; Liu, Zhengchun; Foster, Ian; Schwarz, Nicholas; Kettimuthu, Rajkumar; Micelia, Antonino; Sharma, Hemant. Journal of Applied Crystallography (2024)
The Picasso Gas Model: Painting Intracluster Gas on Gravity-Only Simulations. Kéruzoré, F.; Bleem, L. E.; Frontiere, N.; Krishnan, N.; Buehlmann, M.; Emberson, J. D.; Habib, S.; Larsen, P. Open Journal of Astrophysics (2024)
Search for New Phenomena in Two-Body Invariant Mass Distributions Using Unsupervised Machine Learning for Anomaly Detection at √s = 13 TeV with the ATLAS Detector. Aad, G.; Abbott, B.; Abeling, K.; Abicht, N. J.; Abidi, S. H.; Aboulhorma, A.; Abramowicz, H.; Abreu, H.; Abulaiti, Y.; et al. Physical Review Letters (2024)
Studies of New Higgs Boson Interactions Through Nonresonant HH Production in the bbγγ Final State in pp Collisions at √s = 13 TeV with the ATLAS Detector. ATLAS Collaboration; Aad, G.; Abbott, B.; et al. Journal of High Energy Physics (2024)
Other
A Machine-Learning-Driven Data Labeling Pipeline for Scientific Analysis in MLExchange. Chavez, Tanny; Zhao, Zhuowen; Jiang, Runbo; Koepp, Wiebke; McReynolds, Dylan; Zwart, Petrus H.; Allan, Daniel B.; Gann, Eliot H.; Schwarz, Nicholas; Ushizima, Daniela; Barnard, Edward S.; Mehta, Apurva; Sankaranarayanan, Subramanian; Hexemer, Alexander. Journal of Applied Crystallography (2025)
Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks Using Active Thermochemical Tables: The Case of Glycine Thermochemistry. Ruscic, Branko; Bross, David H. Faraday Discussions(2025)
Antibody Design Using Preference Optimization and Structural Inference. Vasan, Archit; Dharuman, Gautham; Gokdemir, Ozan; Ma, Heng; Ramanathan, Arvind. ICLR Workshop on Generative and Experimental Perspectives for Biomolecular Design (2025)
AutoFocus 2.0: AI/ML-Driven Real-Time Wavefront Diagnostics to Autonomously Align and Optimize X-Ray Optics. Rebuffi, Luca; Zhang, Runyu; Shi, Xianbo; Lin, Yu-Chung; Zhao, Jiyong; Hu, Micheal Y.; Toellner, Thomas; Cherukara, Mathew J.; Assoufid, Lahsen. Optics Express (2025)
Employing Artificial Intelligence to Steer Exascale Workflows with Colmena. Ward, Logan; Pauloski, J. Gregory; Hayot-Sasson, Valerie; Babuji, Yadu; Brace, Alexander; Chard, Ryan; Chard, Kyle; Thakur, Rajeev; Foster, Ian. The International Journal of High Performance Computing Applications (2025)
Empowering Scientific Workflows with Federated Agents. Pauloski, J. Gregory; Babuji, Yadu; Chard, Ryan; Sakarvadia, Mansi; Chard, Kyle; Foster, Ian. arXiv (2025)
FIRST: Federated Inference Resource Scheduling Toolkit for Scientific AI Model Access. Tanikanti, Aditya; Côté, Benoit; Guo, Yanfei; Chen, Le; Saint, Nickolaus; Chard, Ryan; Raffenetti, Ken; Thakur, Rajeev; Uram, Thomas; Foster, Ian; Papka, Michael E.; Vishwanath, Venkatram. arXiv (2025)
HiPerRAG: High-Performance Retrieval Augmented Generation for Scientific Insights. Gokdemir, Ozan; Siebenschuh, Carlo; Brace, Alexander; Wells, Azton; Hsu, Brian; Hippe, Kyle; Setty, Priyanka; Ajith, Aswathy; Pauloski, J. Gregory; Sastry, Varuni; Foreman, Sam; Zheng, Huihuo; Ma, Heng; Kale, Bharat; Chia, Nicholas; Gibbs, Thomas; Papka, Michael; Brettin, Thomas; Alexander, Francis; Anandkumar, Anima; Foster, Ian; Stevens, Rick; Vishwanath, Venkatram; Ramanathan, Arvind. Platform for Advanced Scientific Computing Conference (2025)
Operating Advanced Scientific Instruments with AI Agents That Learn on the Job. Vriza, Aikaterini; Prince, Michael H.; Zhou, Tao; Chan, Henry; Cherukara, Mathew J. arXiv (2025)
Quantifying the Decomposition Kinetics of Linear C2–C4 Perfluoroalkanes. Guzman, Eduardo H.; Rocchio, Caroline; Kim, Keunsoo; Tranter, Robert S.; Goldsmith, C. Franklin. The Journal of Physical Chemistry A(2025)
Salt: Multimodal Multitask Machine Learning for High Energy Physics. Barr, Jackson; Biswas, Diptaparna; Draguet, Maxence; Gadow, Philipp; Haines, Emil; Karkout, Osama; Kobylianskii, Dmitrii; Lai, Wei Sheng; Leigh, Matthew; Luongo, Nicholas; Oleksiyuk, Ivan; Pond, Nikita; Rettie, Sébastien; Vaitkus, Andrius; Van Stroud, Samuel; Wagner, Johannes. Journal of Open Source Software (2025)
A Generative Artificial Intelligence Framework for Designing Metal-Organic Frameworks for Carbon Capture. Park, Hyun; Yan, Xiaoli; Zhu, Ruijie; Huerta, Eliu A.; Chaudhuri, Santanu; Cooper, Donny; Foster, Ian; Tajkhorshid, Emad. Communications Chemistry (2024)
Impact of Molecular Representations on Deep Learning Model Comparisons in Drug Response Predictions. Panapitiya, Gihan; Jain, Rajeev; Knuston, Carter; McNaughton, Andrew; Wozniak, Justin M.; Brettin, Thomas; Stevens, Rick; Kumar, Neeraj. ChemRxiv (2024)
Importance Sampling within Configuration Space Integration for Adsorbate Thermophysical Properties: A Case Study for CH3/Ni(111). Blöndal, Katrín; Badger, Kirk; Sargsyan, Khachik; Bross, David H.; Ruscic, Branko; Goldsmith, C. Franklin. Physical Chemistry Chemical Physics (2024)
MProt-DPO: Breaking the ExaFLOPS Barrier for Multimodal Protein Design Workflows with Direct Preference Optimization. Dharuman, Gautham; Hippe, Kyle; Brace, Alexander; Foreman, Sam; et al. SC24: International Conference for High Performance Computing, Networking, Storage and Analysis (2024)
Opportunities for Retrieval and Tool-Augmented Large Language Models in Scientific Facilities. Prince, Michael H.; Chan, Henry; Vriza, Aikaterini; Zhou, Tao; Sastry, Varuni K.; Luo, Yanqi; Dearing, Matthew T.; Harder, Ross J.; Vasudevan, Rama K.; Cherukara, Mathew J. npj Computational Materials (2024)
Scaling Transformer Neural Networks for Skillful and Reliable Medium-Range Weather Forecasting. Nguyen, Tung; Shah, Rohan; Bansal, Hritik; Arcomano, Troy; Maulik, Romit; Kotamarthi, Veerabhadra; Foster, Ian; Madireddy, Sandeep; Grover, Aditya. Neural Information Processing Systems(2024)
Twins in Rotational Spectroscopy: Does a Rotational Spectrum Uniquely Identify a Molecule?Schwarting, Marcus; Seifert, Nathan A.; Davis, Michael J.; Blaiszik, Ben; Foster, Ian; Prozument, Kirill. The Journal of Chemical Physics (2024)