Publications

Peer-Reviewed Journal Articles 

2025

• Claborne D.M., M.H. Jensen, J.E. Flores, L.M. Bramer, and S.H. Erwin. 2025. "GenrAItOR: Generative AI for 'Omics Research." Journal of Open Source Software. PNNL-SA-210256. [Unpublished]

• Fu Y., J. Fu, R. Feng, J. Bao, S. Sun, D. Kwabi, and J.L. Liu. 2026. "Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling as Catalysts for Next-Generation Breakthroughs." ACS Energy Letters 11, no. 2:966-971. PNNL-SA-217895. doi:10.1021/acsenergylett.5c04022

• Kim H., D. Mejia Rodriguez, S. Samantray, and M.S. Cheung-Wyker. 2025. "Dummy Atom-Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins." Chemical Communications. PNNL-SA-216307.

• Kingsland A.J., J.A. Peterson, and M.V. Whyatt. 2025. "Evaluating Large Language Models for Automated ACSL Annotation Generation in Formal Verification." JNMM. Journal of Nuclear Materials Management. PNNL-SA-217185.

• Liu Y., S. Chaturvedi, K. Tan, and Y. Chen. 2025. "Intelligent Power System Data Management Platform Based on Large Language Models." IEEE Power Engineering Letters. PNNL-SA-214679.

• Mejia Rodriguez D., S. Samantray, M.H. Lockwood, A. Andersen, H. Kim, P.M. Rigor, and M.S. Cheung-Wyker. 2025. "PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein Complexes." Journal of Chemical Information and Modeling 65:11473-11485. PNNL-SA-213368. doi:10.1021/acs.jcim.5c01661

• Panapitiya G.U., E.G. Saldanha, H.M. Job, and O.R. Hess. 2025. "AutoLabs: cognitive multi-agent systems with selfcorrection for autonomous chemical experimentation." Scientific Reports. PNNL-SA-216636.

• Rice P.S., B. Jacob, K. Agarwal, M.D. Baer, and S. Raugei. 2025. "Geometry, Spin Coupling, and Dielectric Control of Redox Potentials in [4Fe–4S] Clusters." Journal of Biological Inorganic Chemistry. PNNL-SA-218060.

• Wan H., X. Lu, Y. Chen, K. Devaprasad, and L.E. Hinkle. 2025. "Automating Building Control Module Generation Using Large Language Models: Pipeline, Performance, and Productivity Gains." Applied Energy. PNNL-SA-216166.

2024

• Dinpajooh M., G.L. Hightower, R.E. Overstreet, L.A. Metz, N.J. Henson, N. Govind, and A.M. Ritzmann, et al. 2025. "On the Stability Constants of Metal-Nitrate Complexes in Aqueous Solutions." Physical Chemistry Chemical Physics 37, no. 18:9350-9368. PNNL-SA-205148. doi:10.1039/D4CP04295F

• Maltos R.L., E.J. Allard, and C.A. Weitz. 2024. "Enhancing Laboratory Interactions with Large Language Models and Home Assistant." IEEE Internet of Things Journal. PNNL-SA-204139.

• Panapitiya G.U., H.M. Job, and E.G. Saldanha. 12/04/2024. "AutoLabs: A Self-Driving Lab Application for the Big Kahuna Automated Chemical Experimentation Platform." Pnnl- Richland, Washington. PNNL-SA-205681.

• Sprueill H.W., C. Edwards, K. Agarwal, M.V. Olarte, U. Sanyal, C. Johnston, and H. Liu, et al. 2025. "CHEMREASONER: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback." In Proceedings of the 41st International Conference on Machine Learning (ICML 2024), July 21-27, 2024, Vienna, Austria, edited by R. Salakhutdinov, et al, 46351 - 46374; Paper No.: 1885. New York, New York:Journal of Machine Learning Research Inc. PNNL-SA-194636.


Conference Proceedings 

2026

• Emerson T.H. 03/02/2026. "TRADE AI NAML 2026 Talk." San Diego, California. PNNL-SA-220750.

• Emerson T.H. 04/27/2026. "SPIE DCS AI Safety and Security Keynote." Washington Dc, District Of Columbia. PNNL-SA-222697.

• He J., H.K. Jenne, M. Vargas, D.R. Brown, G. Mishne, Y. Wang, and H.J. Kvinge. 2026. "MINAR: Mechanistic Interpretability for Neural Algorithmic Reasoning." In International Conference on Machine Learning. PNNL-SA-219840.

• Jenne H.K., H.J. Kvinge, D.R. Brown, J. He, and M. Vargas. 01/05/2026. "Investigating bijection discovery with LLMs: A case study using Catalan objects." District Of Columbia, Virginia. PNNL-SA-219245.

• Kvinge H.J. 02/25/2026. "Machine Learning for Accelerating Mathematical Discovery in Algebraic Combinatorics." Online, United States. PNNL-SA-220749.

• Kvinge H.J. 2026. "ermuFormer: A Multi-Task Transformer for Permutation Representation and Reasoning in Combinatorics." In The Fortieth Annual Conference on Neural Information Processing Systems. PNNL-SA-223225.

• Myers A.D., T.P. Marrinan, S.M. Scullen, and T.H. Emerson. 2026. "Disentanglement by Prediction: A Twin Autoencoder with a Factored Latent Traveler." In 2nd Conference on Topology, Algebra, and Geometry in Data Science. PNNL-SA-224262.

• Truong L.T. 01/22/2026. "ALOHA:? Agentic LLMs for Offensive Heuristic Automation." Online, Washington. PNNL-SA-219783.

2025

• Anderson A.A., S. Purohit, K. Mahapatra, E.G. Stephan, C.H. Allwardt, A. Mendoza Sanchez, and J.L. Barr. 2026. "CIMplify Chat: A Standards-based Agentic-AI Interface for Power Systems Data." In CIMplify Chat: A Standards-based Agentic-AI Interface for Power Systems Data. PNNL-SA-215574.

• Bilbao A., D. Mejia Rodriguez, Y. Gao, E.L. Bredeweg, X. Li, T. Zhang, and S. Feng, et al. 07/21/2025. "Towards AI agents that accelerate and democratize detection and biological interpretation of post-translational modifications." Liverpool, United Kingdom. PNNL-SA-213954.

• Brown D.R., J. He, H.K. Jenne, H.J. Kvinge, and M. Vargas. 2025. "Even with AI, Bijection Discovery is Still Hard: The Opportunities and Challenges of OpenEvolve for Novel Bijection Construction." In 2026 Conference on Formal Power Series and Algebraic Combinatorics (FPSAC). PNNL-SA-218313.

• Faykus M., L. Guo, R.A. Ashraf, J.F. Strube, and N.R. Tallent. 2025. "Exploration of LLM Lossless Compression on Scientific Data." In 2025 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), 986-990. PNNL-SA-208411. doi:10.1109/IPDPSW66978.2025.00153

• Hannan D.W., J. Cooper, J.D. White, and Y.Z. Watkins. 2025. "Seeing Beyond Redundancy: Task Complexity's Role in Vision Token Specialization in VLLMs." In The Fourteenth International Conference on Learning Representations. PNNL-SA-216565.

• Hannan D.W., J.L. Cooper, J.D. White, H.J. Kvinge, T.J. Doster, and Y.Z. Watkins. 2025. "An Analysis of Multimodal Large Language Models for Object Localization in Remote Sensing Imagery." In Machine Learning for Remote Sensing Workshop at ICLR. PNNL-SA-208345.

• Hannan D.W., J.L. Cooper, J.D. White, T.J. Doster, H.J. Kvinge, and Y.Z. Watkins. 2025. "Foundation Models for Remote Sensing: An Analysis of MLLMs for Object Localization." In 2025 IEEE/CVF Conference on Computer Vision and Pattern Recognition Workshops (CVPRW). PNNL-SA-209043.

• He J., H.K. Jenne, M. Vargas, D.R. Brown, G. Mishne, Y. Wang, and H.J. Kvinge. 2025. "MINAR: Mechanistic Interpretability for Neural Algorithmic Reasoning." In New Perspectives in Advancing Graph Machine Learning. PNNL-SA-216165.

• Hodas N.O., D.P. Lavery, and T.H. Emerson. 09/30/2025. "Compute Approaches for Inference-time Reasoning." Chicago, Illinois. PNNL-SA-216560.

• Huang P., and L.T. Truong. 07/23/2025. "Automatic Evaluation of LLM Cyber Agent." Online, Washington. PNNL-SA-213657.

• Jacob B., K. Agarwal, P.S. Rice, M.D. Baer, and S. Raugei. 2025. "Genie-CAT: An Agentic AI Framework Integrating Physics-Based Modeling and LLM Reasoning for Mechanistic Protein Design." In AAAI Conference on Artificial Intelligence. PNNL-SA-218084.

• Jenne H.K., D.R. Brown, M. Vargas, and H.J. Kvinge. 2025. "Bijection Synthesis: Using LLMs to Prove Combinatorial Equalities by Constructing Bijective Maps." In 2nd AI for Math Workshop @ ICML 2025. PNNL-SA-212636.

• Jorgenson G.S., C.A. Heine, R.J. Cosbey, A.V. Reynolds, D.R. Brown, H.J. Kvinge, and T.J. Doster, et al. 2025. "Scratching the Surface: Reflections of Training Data Properties in Early CNN Filters." In Proceedings of Machine Learning Research. PNNL-SA-218344.

• Jorgenson G.S., H.J. Kvinge, C.A. Heine, R.J. Cosbey, A.V. Reynolds, T.J. Doster, and T.H. Emerson. 2025. "Scratching the Surface: Reflections of Training Data Properties in Early CNN Filters." In Proceedings of Topology, Algebra, and Geometry in Data Science. PNNL-SA-216580.

• Karris N.G., J.L. Durell, J.E. Flores, and T.H. Emerson. 2025. "Which Way from B to A: The role of embedding geometry in image interpolation for Stable Diffusion." In Proceedings of Topology, Algebra, and Geometry in Data Science. PNNL-SA-216776.

• Kvinge H.J. 04/22/2025. "Two Vignettes in AI for Math and Math for AI." Virtual, Washington. PNNL-SA-210753.

• Liu Y., Y. Chen, S. Chaturvedi, and K. Tan. 2025. "ScenarioGPT: A Multi-Agent Large Language Model Framework for Power System Scenario Generation and Simulation." In 2026 IEEE Power & Energy Society General Meeting. PNNL-SA-218159.

• Marrinan T.P., R.E. Wofford, A.D. Myers, W.W. Kay, and T.H. Emerson. 2025. "Looping back: Circular nodes revisited with novel applications in the radio frequency domain." In 1st Conference on Topology, Algebra, and Geometry in Data Science (TAG-DS 2025). PNNL-SA-218416.

• Marrinan T.P., R.E. Wofford, A.D. Myers, W.W. Kay, and T.H. Emerson. 2025. "Looping back: Circular nodes revisited with novel applications in the radio frequency domain." In Proceedings of Topology, Algebra, and Geometry in Data Science. PNNL-SA-216771.

• Marrinan T.P., S.M. Scullen, A.D. Myers, W.W. Kay, and R.E. Wofford. 10/15/2025. "Mathematically Inspired Neural Design." Seattle, Washington. PNNL-SA-217266.

• Mejia Rodriguez D., M.H. Lockwood, S. Samantray, H. Kim, P.M. Rigor, and M.S. Cheung-Wyker. 03/18/2025. "Quantum Informed Protein Design." Anaheim, California. PNNL-SA-209697.

• Mukherjee S., S. Chatterjee, E.A. Purvine, T.C. Fujimoto, and T.H. Emerson. 2025. "Large Language Model-Based Reward Design for Deep Reinforcement Learning-Driven Autonomous Cyber Defense." In AAAI-26 Workshop on Artificial Intelligence for Cyber Security (AICS). PNNL-SA-217482.

• Muller S.E., and E.I. Barker. 2025. "Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations." Computational Materials Science. PNNL-SA-216995.

• Myers A.D., S.J. Young, and T.H. Emerson. 2025. "HAGGLE: Get a better deal using a Hierarchical Autoencoder for Graph Generation and Latent-space Expressivity." In Proceedings of Topology, Algebra, and Geometry in Data Science. PNNL-SA-216774.

• Vargas M., H.K. Jenne, D.R. Brown, and H.J. Kvinge. 2025. "Graph Neural Networks for Tensor Product Decompositions of Lie Algebra Representations." In 2nd AI for Math Workshop @ ICML 2025. PNNL-SA-212637.

• Vu T., C.N. DeSmet, E.M. Ayton, T.F. Grimes, and N.O. Hodas. 2025. "LLM-powered Reinforcement Learning to Mitigate the Sim2Real Gap in Grid Control." In The 2026 IEEE Power & Energy Society General Meeting. PNNL-SA-217184.

• Wan H., Y. Chen, X. Lu, K. Devaprasad, and L.E. Hinkle. 09/30/2025. "Prompt2Control." Online, United States. PNNL-SA-215959.

2024

• Anderson A.A., S. Purohit, K. Mahapatra, E.G. Stephan, J.L. Barr, A. Mendoza Sanchez, and C.H. Allwardt. 12/04/2024. "CIMplify Chat Service (GAINMODE LDRD Project Poster)." Richland, Washington. PNNL-SA-204986.

• Anderson A.A., S. Purohit, K. Mahapatra, E.G. Stephan, J.L. Barr, A. Mendoza Sanchez, and C.H. Allwardt. 12/11/2024. "CIMplify Chat Service (GAINMODE LDRD)." Richland, Washington. PNNL-SA-206978.

• Ashraf R.A., L. Guo, H. Lee, and N.R. Tallent. 2024. "Identifying Outliers in AI-based Image Compression." In IEEE International Conference on Big Data (BigData 2024), December 15-18, 2024, Washington, D.C., 8611-8613. Los Alamitos, California:IEEE Computer Society. PNNL-SA-204518. doi:10.1109/BigData62323.2024.10825013

• Beus S.J., R. Meyur, M.V. Olarte, H.W. Sprueill, K. Agarwal, D. Zhang, and U. Sanyal, et al. 2024. "Human-AI Interaction using Linguistic Reasoning and Computational Chemistry for Trustworthy Materials Discovery." In The 39th Annual AAAI Conference on Artificial Intelligence. PNNL-SA-204833.

• Bilbao A., Y. Gao, and E.L. Bredeweg. 12/04/2024. "PTMdiscoverer: Generative AI for accelerating discovery of post-translational modifications in proteomics." Pnnl Richland, Washington. PNNL-SA-205706.

• Choudhury S., H.W. Sprueill, M.V. Olarte, U. Sanyal, K. Agarwal, C. Edwards, and H. Ji, et al. 02/29/2024. "ChemReasoner: Bridging Generative AI and Computational Chemistry." Online Conference, Washington. PNNL-SA-195310.

• Dinpajooh M., G.L. Hightower, K.F. Curtis, R.E. Overstreet, L.A. Metz, N.J. Henson, and N. Govind, et al. 03/24/2025. "On the Stability Constants of Metal-Nitrate Complexes in Aqueous Solutions." Kailua-Kona, Hawaii. PNNL-SA-206372.

• Dinpajooh M., R.E. Overstreet, A.M. Ritzmann, L.A. Metz, and N.E. Uhnak. 06/25/2024. "Towards a Molecular-based Understanding of Extraction with Diamyl Amyl Phosphonate." Pullman, Washington. PNNL-SA-200029.

• Faykus III M.H., L. Guo, R.A. Ashraf, J.F. Strube, and N.R. Tallent. 2024. "Unified scientific data compression with LLMs." In SC-W '24: Proceedings of the SC '24 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis. PNNL-SA-202764.

• Gong C., G. Shen, L. Guo, N.R. Tallent, and D. Zhao. 2026. "Order-Preserving Dimension Reduction for Multimodal Semantic Embedding." In AAAI Conference on Artificial Intelligence, 40. PNNL-SA-202883.

• Hansen D.M., and H.M. Orr. 12/04/2024. "Accelerating Grid Resilience Analysis." Pnnl - Richland, Washington. PNNL-SA-205675.

• Kim D., J.R. Cort, R.G. Egbert, S.M. Powell, and J.E. Evans. 2024. "AI/ML-powered, automated computational protein design and experimental validation to facilitate scientific advancement." In 2025 Workshop on Envisioning Frontiers in AI and Computing for Biological Research. PNNL-SA-206064.

• Kooloth P., T. Chen, J. Lu, and Z. Hou. 2024. "ClimGen: Learning the Forcing-Response Relationship in Climate System." In The Thirteenth International Conference on Learning Representations (2025). PNNL-SA-204071.

• Liu Y., Y. Chen, S. Chaturvedi, K. Tan, and J.A. Miller. 11/18/2024. "Intelligent Power System Data Management Platform Based on Fine-Tuned Large Language Models (LLMs)." Online Conference, United States. PNNL-SA-206369

 

Conference Presentations & Invited Talks

2026

• Anderson A.A., S. Purohit, K. Mahapatra, E.G. Stephan, C.H. Allwardt, A. Mendoza Sanchez, and J.L. Barr. 03/26/2026. "CIMplify Chat: A Standards-based Agentic-AI Interface for Power Systems Data." Presented by A.A. Anderson at IEEE GreenTech Conference, Boulder, Colorado. PNNL-SA-221053.

• Emerson T.H. 03/30/2026. "Sorrento Meeting Hype to Hypothesis Presentation." Presented by T.H. Emerson at Sorrento Meeting, Sorrento, Italy. PNNL-SA-221958.

• He J., H.K. Jenne, M. Vargas, D.R. Brown, G. Mishne, Y. Wang, and H.J. Kvinge. 04/23/2026. "MINAR: Mechanistic Interpretability for Neural Algorithmic Reasoning." Presented by J. He at Image and Signal Processing Lab Seminar, Online, United States. PNNL-SA-222480.

• Hodas N.O. 04/10/2026. "Neural Scaling Laws for AI." Presented by N.O. Hodas at Williams College Physics Colloquium, Williamstown, Massachusetts. PNNL-SA-221987.

• Jenne H.K. 03/02/2026. "The evolving role of AI in mathematical discovery." Presented by H.K. Jenne at Seminar talk at University of Puget Sound, Tacoma, Washington. PNNL-SA-220675.

• Jenne H.K. 03/13/2026. "The evolving role of AI in mathematical discovery." Presented by H.K. Jenne at Seminar talk at University of Washington, Seattle, Washington. PNNL-SA-220988.

• Jenne H.K. 05/04/2026. "The evolving role of AI in mathematical discovery." Presented by H.K. Jenne at Colloquium talk at Whitman College, Walla Walla, Washington. PNNL-SA-222881.

• Lilienthal D.B., B. Jacob, P.S. Rice, M.D. Baer, K. Agarwal, and S. Raugei. 04/02/2026. "Generative AI-Engineering for Innovative Enzyme Catalysts (GENIE-Cat) ?." Presented by M.D. Baer, D.B. Lilienthal at AI Discovery Summit, Richland, Wa, Washington. PNNL-SA-221525.

• Mukherjee S., S. Chatterjee, E.A. Purvine, T.C. Fujimoto, and T.H. Emerson. 01/26/2026. "Large Language Model-Based Reward Design for Deep Reinforcement Learning-Driven Autonomous Cyber Defense." Presented by S. Mukherjee at AAAI-26 Workshop on Artificial Intelligence for Cyber Security (AICS), Online, Singapore. PNNL-SA-219784.

2025

• Bilbao A., Y. Gao, E.L. Bredeweg, D. Mejia Rodriguez, M.S. Cheung-Wyker, K.E. Burnum-Johnson, and K.R. Pomraning, et al. 04/29/2025. "PTMdiscoverer: Generative AI for accelerating discovery of post-translational modifications in proteomics." Presented by A. Bilbao at Predictive Phenomics Conference, Richland, Washington. PNNL-SA-211268.

• Chen T., J. Lu, Z. Hou, and P. Kooloth. 04/28/2025. "CLIMGEN: LEARNING THE FORCING-RESPONSE RE- LATIONSHIP IN CLIMATE SYSTEM." Presented by T. Chen, P. Kooloth at Tackling Climate Change with Machine Learning workshop, International Conference on Learning Representations 2025, Singapore (Attending Virtually, Singapore. PNNL-SA-210611.

• Chen Y. 11/12/2025. "Advancing Power System Analytics and Management with LLM-Powered Solutions." Presented by Y. Chen at AGI webniar, Virtual Meeting, Washington. PNNL-SA-218017.

• Chen Y., S. Abhyankar, S. Jin, C.S. Oehmen, S. Chaturvedi, K. Oikonomou, and T.B. Thurber, et al. 11/06/2025. "Advancing Power System Analytics and Management with LLM-Powered Solutions." Presented by Y. Chen at the Interagency Advanced Power Group (IAPG) Electrical Systems Working Group (EWSG) AI/ML Panel, Virtual Meeting, United States. PNNL-SA-217748.

• Cheung-Wyker M.S. 06/29/2025. "Transcriptome and Redox Proteome Reveal Temporal Scales of Carbon Metabolism Regulation in Model Cyanobacteria Under Light Disturbance." Presented by M.S. Cheung-Wyker at Protein Society Annual Symposium 2025, San Francisco, California. PNNL-SA-212950.

• Faykus M., L. Guo, R.A. Ashraf, J.F. Strube, and N.R. Tallent. 06/04/2025. "Exploration of LLM Lossless Compression on Scientific Data." Presented by M. Faykus at International Parallel and Distributed Processing Symposium 2025, Milan, Italy. PNNL-SA-212139.

• Hannan D.W., J.L. Cooper, J.D. White, H.J. Kvinge, T.J. Doster, and Y.Z. Watkins. 04/27/2025. "An Analysis of Multimodal Large Language Models for Object Localization in Earth Observation Imagery." Presented by D.W. Hannan at Machine Learning for Remote Sensing Workshop at The International Conference on Learning Representations, Singapore (But Will Be Virtual, Singapore. PNNL-SA-210862.

• Hannan D.W., J.L. Cooper, J.D. White, H.J. Kvinge, T.J. Doster, and Y.Z. Watkins. 06/12/2025. "Foundation Models for Remote Sensing: An Analysis of MLLMs for Object Localization." Presented by D.W. Hannan at The First Workshop on Foundation and Large Vision Models in Remote Sensing at CVPR, Nashville, Tennessee. PNNL-SA-211881.

• Jorgenson G.S., C.A. Heine, R.J. Cosbey, A.V. Reynolds, D.R. Brown, H.J. Kvinge, and T.J. Doster, et al. 12/02/2025. "Scratching the Surface: Reflections of Training Data Properties in Early CNN Filters." Presented by G.S. Jorgenson at TAG-DS 2025, San Diego, California. PNNL-SA-218417.

• Karris N.G., J.L. Durell, J.E. Flores, and T.H. Emerson. 12/01/2025. "Which Way from B to A: The role of embedding geometry in image interpolation for Stable Diffusion." Presented by N.G. Karris at Topology, Algebra, and Geometry in Data Science, San Diego, California. PNNL-SA-218418.

• Karris N.G., J.L. Durell, J.E. Flores, and T.H. Emerson. 12/01/2025. "Which Way from B to A: The role of embedding geometry in image interpolation for Stable Diffusion." Presented by N.G. Karris at Topology, Algebra, and Geometry in Data Science, San Diego, California. PNNL-SA-218421.

• Marrinan T.P. 12/01/2025. "Looping back: Circular nodes revisited with novel applications in the radio frequency domain." Presented by T.P. Marrinan at 1st Conference on Topology, Algebra, and Geometry in Data Science (TAG-DS 2025), San Diego, California. PNNL-SA-218468.

• Myers A.D., S.J. Young, and T.H. Emerson. 12/02/2025. "Poster for HAGGLE: Hierarchical Autoencoder for Graph Generation and Latent-space Expressivity." Presented by A.D. Myers at TAG-DS 2025, La Jolla, California. PNNL-SA-218420.

• Myers A.D., S.J. Young, and T.H. Emerson. 12/02/2025. "Presentation - HAGGLE: Hierarchical Autoencoder for Graph Generation and Latent-space Expressivity." Presented by A.D. Myers at TAG-DS 2025, San Diego, California. PNNL-SA-218471.

• Olarte M.V., R. Meyur, S.J. Beus, D. Zhang, U. Sanyal, J.A. Lercher, and S. Choudhury, et al. 03/25/2025. "(Towards) Trustworthy AI reasoning: Human-AI interface for catalyst discovery." Presented by M.V. Olarte at ACS Spring 2025, San Diego, California. PNNL-SA-210609.

• Purvine E.A. 07/30/2025. "A topological view of cyber networks." Presented by E.A. Purvine at SIAM Annual Meeting, Montreal, Canada. PNNL-SA-213961.

• Truong L.T., D.J. Arford, and K.W. Willis. 08/04/2025. "Automate Cyber Red Teaming via LLM Agents." Presented by L.T. Truong at DHS RDT&E Summit, Online, Virginia. PNNL-SA-213011.

• Truong L.T., T.J. Doster, D.J. Arford, H.J. Kvinge, T.W. Edgar, and K.W. Willis. 05/19/2025. "Large Language Model (LLM) Cyber Agents Can Help Red Team Simulation." Presented by L.T. Truong at NSD DAC Poster Session, Richland, Wa, Washington. PNNL-SA-211391.

2024

• Choudhury S., and H.W. Sprueill. 08/08/2024. ""ChemReasoner: Bridging Generative AI and Computational Chemistry for Catalyst Design"." Presented by S. Choudhury, H.W. Sprueill at 2024 ACCELERATE CONFERENCE, Vancouver, Bc, Canada. PNNL-SA-201410.

• Choudhury S., H.W. Sprueill, K. Agarwal, D. Zhang, M.V. Olarte, and U. Sanyal. 09/10/2024. "CHEMREASONER: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback." Presented by S. Choudhury at Brookhaven AI/ML Seminar (AIMS), Online, Brookhaven National La, United States. PNNL-SA-203488.

• Choudhury S., H.W. Sprueill, U. Sanyal, M.V. Olarte, K. Agarwal, D. Zhang, and R. Meyur, et al. 11/18/2024. "ChemReasoner: AI-guided Hypothesis Generation and Design of Catalysts with Complex Morphologies and Reaction Networks." Presented by S. Choudhury at SC24, Atlanta, Georgia. PNNL-SA-206374.

• Guo L., and N.R. Tallent. 10/23/2024. "Advancing Data Intensive Computing via Data Compression/Reduction at Scale?." Presented by L. Guo at DOE Data Days 2024, Livermore, California. PNNL-SA-204832.

• Olarte M.V. 06/25/2024. "Renewable hydrocarbons from biomass: Bioenergy research at PNNL." Presented by M.V. Olarte at Unibersidad de Concepcion (Chile) virtual seminar, Online, Chile. PNNL-SA-200052.

• Olarte M.V., S. Eswaran, L.N. Marrlett, R.J. Rallo Moya, S.J. Beus, J.A. Harper, and M.S. Anderson, et al. 08/01/2024. "Applications of AI/ML in Catalysis and Chemical Processing for Bioenergy." Presented by M.V. Olarte at IEEE Women in Engineering Conference, Richland, Washington. PNNL-SA-201408.

• Sprueill H.W., C. Edwards, K. Agarwal, M.V. Olarte, U. Sanyal, C. Johnston, and H. Liu, et al. 03/18/2024. "Extreme-scale Heterogeneous Inference with Large Language Models and Atomistic Graph Neural Networks for Catalyst Discovery." Presented by M.V. Olarte, S. Choudhury at American Chemical Society Spring National Meeting, New Orleans, Louisiana. PNNL-SA-196135.

• Sprueill H.W., C. Edwards, K. Agarwal, M.V. Olarte, U. Sanyal, C. Johnston, and H. Liu, et al. 07/19/2024. "CHEMREASONER: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback." Presented by H.W. Sprueill at 41st International Conference on Machine Learning, Vienna, Austria. PNNL-SA-200673.

• Sprueill H.W., C. Edwards, M.V. Olarte, U. Sanyal, H. Ji, and S. Choudhury. 03/18/2024. "Integrating generative AI with computational chemistry for catalyst design in biofuel/bioproduct applications." Presented by M.V. Olarte at American Chemical Society, New Orleans, Louisiana. PNNL-SA-196021.

• Sprueill H.W., K. Agarwal, U. Sanyal, M.V. Olarte, and S. Choudhury. 06/06/2024. "ChemReasoner: Bridging Generative AI and Computational Chemistry for Catalyst Design." Presented by H.W. Sprueill at Tech Fest, Richland, Washington. PNNL-SA-199018.

• Uhnak N.E., L.A. Metz, A.M. Ritzmann, M. Dinpajooh, and R.E. Overstreet. 06/26/2024. "Towards Real Time Optimization of a Chemical Processing of a Nuclear Forensics Sample." Presented by N.E. Uhnak at ACS Northwest Regional Meeting, Pullman, Washington. PNNL-SA-200032.

Research topics

Artificial Intelligence
Data Science & Computing