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Machine learning model inputs, outputs, and scripts associated with “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions” (Malhotra et al., in prep). This effort was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the contiguous United States (CONUS). New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Associated sediment and water geochemistry and in situ sensor data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775. This data package is associated with two GitHub repositories found at https://github.com/parallelworks/dynamic-learning-rivers and https://github.com/WHONDRS-Hub/ICON-ModEx_Open_Manuscript. In addition to this readme, this data package also includes two file-level metadata (FLMD) files that describes each file and two data dictionaries (DD) that describe all column/row headers and variable definitions. This data package consists of two main folders (1) dynamic-learning-rivers and (2) ICON-ModEx_Open_Manuscript which contain snapshots of the associated GitHub repositories. The input data, output data, and machine learning models used to guide sampling locations are within dynamic-learning-rivers. The folder is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning (ML) models trained on the data in “input_data”; (3) “examples” contains files for direct experimentation with the machine learning model, including scripts for setting up “hindcast” run; (4) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; and (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please see the top-level README.md in the GitHub repository for more details on the automation. The scripts and data used to create figures in the manuscript are within ICON-ModEx_Open_Manuscript. The folder is organized into four folders which contain the scripts, data, and pdf for each figure. Within the “fig-model-score-evolution” folder, there is a folder called “intermediate_branch_data” which contains some intermediate files pulled from dynamic-learning-rivers and reorganized to easily integrate into the workflows. NOTE: THIS FOLDER INCLUDES THE FILES AT THE POINT OF PAPER SUBMISSION. IT WILL BE UPDATED ONCE THE PAPER IS ACCEPTED WITH ANY REVISIONS AND WILL INCLUDE A DD/FLMD AT THAT POINT. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

Real-Time Artificial Intelligence for Particle Reconstruction and Higgs Physics

With the discovery of the Higgs boson at the CERN LHC, the world's highest-energy particle accelerator complex, scientists have acquired an important tool to study the fundamental building blocks of the universe. Precision measurements of Higgs bosons produced with large momentum allow for unique insights into the structure of the interactions of the Higgs boson with other particles that may shed light on physics beyond the standard model. While experimentally challenging, exploring such interactions with novel artificial intelligence (AI) methods can advance our understanding of the Higgs sector, including the Higgs boson's self-interaction. Moreover, the LHC is undergoing a major upgrade to further increase its particle collision rate and thereby operate for an additional decade. The experimental detectors at the upgraded facility must process at least a factor of ten more data at rates of hundreds of terabytes per second all under challenging conditions. New AI techniques are required to reconstruct and select, or trigger on, the most physics-sensitive events in real-time to handle the resulting avalanche of data. The proposed research will achieve the goals of the LHC program at the CMS experiment by developing a sub-microsecond event reconstruction system using real-time AI algorithms that employ field-programmable gate array technologies. By harnessing sophisticated AI techniques, this research focuses on measuring the production of Higgs bosons at large momentum while enhancing particle reconstruction methods in the trigger and beyond. Overall, the proposed research has broader implications for the use of AI in resource-constrained, low-latency embedded applications across all fields of science.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An Ethics-Based Review of Generative Artificial Intelligence: Assuring Responsible Use (Version 1.0)

The rapid expansion of generative artificial intelligence (GenAI) has generated excitement regarding its potential benefits and concern over its ethical implications. Governments, corporations, and standards organizations have described ethical principles to direct GenAI's development and use; however, practical guidance for implementing these principles is limited. Addressing this gap is critical, especially considering the array of risks associated with GenAI, such as legal liabilities, privacy concerns, security threats, and potential misuse. Robust policies and procedures are critical to support responsible deployment of GenAI. This report examines Pacific Northwest National Laboratory (PNNL)’s approach to promoting responsible GenAI use. Proposed initiatives include developing policies based on ethical principles, creating a governance process to review projects relative to those principles, and implementing onboarding processes for training staff. The governance framework described in this report adapts the structure and principles of Institutional Review Boards (IRBs), traditionally used in human subjects research, for GenAI ethical review, providing oversight. Ethical principles guiding responsible GenAI usage include transparency and accountability, privacy, fairness, safety, security, and validity and reliability. To operationalize these principles, we propose forming a GenAI Assurance Council (GAC) that mirrors the IRB's structure. The GAC will evaluate GenAI projects across privacy, accountability, transparency, safety, security, fairness, and validity dimensions. Complementing policy and governance is AI literacy training to support staff understanding of GenAI's ethical implications. An initial training effort for AI Incubator Chat—a GenAI tool deployed at PNNL—showed promising results, underscoring the importance of clear guidelines and user accountability. Collaborative efforts and the dissemination of best practices are also discussed. The proposed GAC model and AI literacy training provide a blueprint for establishing ethical GenAI use and governance, offering practical tools to bridge the gap between ethical principles and real-world applications. The responsible integration of GenAI at PNNL entails a multifaceted approach involving policy development, ethical governance, and AI literacy training. The positive initial feedback and collaborative opportunities position PNNL to lead by example in GenAI's responsible use, reflecting a proactive stance in addressing the ethical, legal, and societal challenges associated with this emerging technology. PNNL's systematic and ethical approach to GenAI offers a model for other institutions to emulate, promoting safe and responsible technological advancements in the AI domain.

97 MATHEMATICS AND COMPUTING↗

Framework and Tool for Artificial Intelligence & Machine Learning (AI/ML) Enabled Automated Non-Destructive Inspection of Composites Aerostructures Manufacturing

Vehicles and systems in the field of aerospace have two major requirements: a high demand for a large quantity and an expectation to perform for their lifetime with little to no failures. Thus, there is a need for a fast production rate of aerospace products with high quality. Improvements to production rate have many benefits, including a reduction in energy consumption per unit manufactured. This would be from factory energy usage, which is required to build and verify a product. Manufacturing process specifications require inspection of parts to determine if any flaws are present. Depending on factory planning and product quality, especially at higher rates, the evaluation process can pose a production rate bottleneck. This project was comprised of using artificial intelligence and machine learning (AI/ML) methods on inspection evaluations with the objective of reducing the required time to produce an aerospace structure or product and without reducing the final quality.

42 ENGINEERING↗

Artificial Intelligence Transforming Post-Translational Modification Research

Post-Translational Modifications (PTMs) are covalent changes to amino acids that occur after protein synthesis, including covalent modifications on side chains and peptide backbones. Many PTMs profoundly impact cellular and molecular functions and structures, and their significance extends to evolutionary studies as well. In light of these implications, we have explored how artificial intelligence (AI) can be utilized in researching PTMs. Initially, rationales for adopting AI and its advantages in understanding the functions of PTMs are discussed. Then, various deep learning architectures and programs, including recent applications of language models, for predicting PTM sites on proteins and the regulatory functions of these PTMs are compared. Finally, our high-throughput PTM-data-generation pipeline, which formats data suitably for AI training and predictions is described. We hope this review illuminates areas where future AI models on PTMs can be improved, thereby contributing to the field of PTM bioengineering.

59 BASIC BIOLOGICAL SCIENCES↗

MSD CoP Webinar: Advancing MSD Research with Artificial Intelligence

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Abstract: Recent advances in Artificial Intelligence (AI) are quickly changing the landscape of tools available to conceptualize, execute, and disseminate research. We posit that research efforts in Multi-Sector Dynamics can benefit from these advances; the new AI in MSD Working Group thus aims to identify and quantify opportunities and risks associated with their implementation. In this webinar, we will first introduce the new AI Working Group, which was initially conceived during the first MSD workshop in October 2023. Next, our panelists will explore how generative AI, explainable AI, and machine learning can help us improve modeling efforts in multiple domains, including climate science, hydrology, and energy systems. Finally, we will discuss the aims of the working group, gather inputs from the community, and suggest directions for the next steps. Presenters : Andrea Castelletti (Politecnico di Milano; Invited Speaker), Chaopeng Shen (Pennsylvania State University; Invited Speaker), Nicole Jackson (Sandia National Laboratory; Invited Speaker), Stefano Galelli (Cornell University; Co-Chair), David Gold (Utrecht University; Co-Chair), Jillian Sturtevant (Baylor University; Communications Officer) Moderator: Pat M. Reed (MSD CoP Facilitation Team) This webinar was held on: June 14th, 2024 from 12-1:30 PM EST

Artificial Intelligence↗

Artificial intelligence

Artificial intelligence - system for instructing computer and programming language for manipulating symbolic expressions

ARTIFICIAL INTELLIGENCE↗