Rick Stevens, Argonne National Laboratory
Thierry Pellegrino, AWS
Flora Salim, University of New South Wales
Moderator: Satoshi Matsuoka, RIKEN R-CCS
Steve Clark, Quantinuum
Earl Joseph, Hyperion Research
Jens Domke, RIKEN R-CCS
Moderator: Ian Foster, Argonne National Laboratory
Preeth Chengappa, Microsoft
Siddharth Narayanan, FutureHouse
Karthik Duraisamy, University of Michigan
Moderator: Ricardo Baeza-Yates, Barcelona Supercomputing Center
Prasanna Balaprakash, Oak Ridge National Laboratory
Jiacheng Liu, Allen Institute for AI
Kyoung-Sook Kim, National Institute of Advanced Industrial Science and Technology (AIST)
Moderator: Karthik Duraisamy, University of Michigan
Hal Finkel, U.S. Department of Energy
Raj Hazra, Quantinuum
Pradeep Dubey, Intel
Molly Presley, Hammerspace
Moderator: Addison Snell, Intersect360 Research
Elahe Vedadi, Google DeepMind
Preeth Chengappa, Microsoft Discovery
Kexin Huang, Stanford University (Boimni project)
Arvind Ramanathan, Argonne National Laboratory (Scientia project)
Siddharth Narayanan, FutureHouse (Agentic life sciences project)
Moderator: Charlie Catlett, Trillion Parameter Consortium
Rio Yokota, Institute for Science Tokyo
Franck Cappello, Argonne National Laboratory
Ian Foster, Argonne National Laboratory
Karthik Duraisamy, University of Michigan
Satoshi Matsuoka, RIKEN R-CCS
Thierry Pellegrino, AWS
Open Slot
BOF: Building Foundation Models for the Electric Grid (GridFM)
AI for Cancer
Model Skills, Reasoning, and Trust Evaluation (EVAL)
Intro and Benchmarks
BOF: Deployment of Inference-for-Science Services at HPC Centers
Session 1
AI Models for Software Engineering and Development
Data, Workflows, Agents, and Reasoning Frameworks (DWARF)
Keynote and Systems Software for Agents
BOF: Leveraging ICICLE for TPC Applications Across the Computing Continuum
Agentic AI and Foundation Models
Model Skills, Reasoning, and Trust Evaluation (EVAL)
UQ and Safety
BOF: Deployment of Inference-for-Science Services at HPC Centers
Session 2
BOF: Foundation Models for Fusion Energy
Data, Workflows, Agents, and Reasoning Frameworks (DWARF)
Scalable Scientific Data/Scientific Data for AI
BOF: AI in Decision Sciences
AI for Biology
Model Skills, Reasoning, and Trust Evaluation (EVAL)
Automatic Benchmark Generation
Model Architecture and Performance Evaluation (MAPE)
Session 1
AI for Scientific Discovery in Materials Science (AI4MS)
Data, Workflows, Agents, and Reasoning Frameworks (DWARF)
Scalable Processing Pipelines
BOF: Public AI: Policy, Community, and the Future of National Labs
HPC-AI Society Meeting From the TPC25 Conference
Model Skills, Reasoning, and Trust Evaluation (EVAL)
Advance Evaluation
Model Architecture and Performance Evaluation (MAPE)
Session 2
Education and Outreach
BOF: LLMs for Living Docs
BOF: Energy Efficient HPC for Al Workloads
BOF: Federated Learning at Scale
BOF: Trustworthiness in Scientific Machine Learning: From Inference-time-compute to Reasoning
Model Architecture and Performance Evaluation (MAPE)
Session 3
Earth and Environment (AI for Digital Earth)
Moderator: Neeraj Kumar, Pacific Northwest National Laboratory
Vivek Natarajan, Google DeepMind
Over 1.5 days, participants will learn to build and extend AI agents tailored to scientific challenges, using case studies in biology and chemistry. With guidance from mentors and access to NVIDIA and Cerebras compute resources, teams will collaborate on projects such as molecular tool development, protein engineering, and reasoning agents.
The open-format event emphasizes collaborative learning and practical implementation, building on foundational AI concepts from an introductory tutorial session. It is designed for researchers eager to explore agentic systems and apply them to their own scientific work.
Participants will:
They will collaborate with peers and mentors, access advanced compute resources, and leave with hands-on experience that empowers further exploration of accelerating scientific discovery using advanced AI.
Hackathon Team:
Arvind Ramanathan (Argonne), Miguel Vazquez (BSC),
Mohamed Wahib (RIKEN), Tom Brettin (Argonne).
Session 1: Plenary session with all Tutorial and Hackathon participants: Foundations in AI for Science
Session 2: Intro to Agentic Aystems and Use Cases
Session 3: Team Formation and Project Kickoff
Session 4: Hands-On Hacking with Expert Mentorship
Session 5: Midpoint Sync, Debugging, Breakouts
Session 6: Project Showcases, Wrap-Up Discussion
Moderator: Neeraj Kumar, Pacific Northwest National Laboratory
Vivek Natarajan, Google DeepMind
AI for Science: Foundations and Frontiers is a hands-on tutorial designed to equip researchers with practical skills and conceptual grounding in the application of large-scale AI models to scientific challenges.
The program covers key components of the AI model lifecycle: from distributed strategies for pre-training generative models to fine-tuning techniques for domain-specific tasks using models like LLAMA-70B and Stable Diffusion.
Participants will also learn to analyze and optimize performance through workload profiling with PARAVER, and to build intelligent scientific workflows using Retrieval-Augmented Generation (RAG) and agent-based approaches. The tutorial concludes with real-world case studies across disciplines—biology, climate, physics, chemistry—highlighting lessons learned from deployment and emerging trends such as simulation models and neural-symbolic systems.
Participants will develop a practical understanding of large-scale AI model development, including:
With exposure to real-world scientific applications and current research frontiers in AI for science.
Instructors:
Experts from Argonne, ORNL, PNNL, CINECA, BSC, and others.
Evaluation of AI Model Scientific Reasoning Skills is a hands-on tutorial designed to equip researchers with practical skills and conceptual grounding in the application of LLMs to scientific challenges.
Large Language Models (LLMs) are becoming capable of solving complex problems while presenting the opportunity to leverage them for scientific applications. However, even the most sophisticated models can struggle with simple reasoning tasks and make mistakes.
This tutorial focuses on best practices for evaluating LLMs for science applications. It guides participants through methods and techniques for testing LLMs at basic and intermediate levels. It starts with the fundamentals of LLM design, development, application, and evaluation while focusing on scientific application. Participants will also learn various complementary methods to rigorously evaluate LLM responses in benchmarks and end-to-end scenario settings. The tutorial features a hands-on session where participants use LLMs to solve provided problems.
Participants will learn the principles and approaches for the use of LLMs as scientific assistants and how these can be evaluated with respect to scientific knowledge and reasoning skills, such as:
Instructors:
Franck Cappello, Sandeep Madireddy, Neil Getty (Argonne), Javier Aula-Blasco (BSC)
Session 1: Plenary session with all Tutorial and Hackathon participants: Foundations in AI for Science
Session 2: Case Studies and Emerging Frontiers in AI for Science
Session 2: Use Cases and Basic Evaluation Techniques
Session 3: Fine-tuning Techniques: From Theory to Practice
Session 3: Advanced Evaluation Techniques
Session 4: Building RAG-based Workflows
Session 4: Hands On
This is a hands-on tutorial designed to equip researchers, students, engineers, and scientific leaders with practical skills for the use of AI models and systems to accelerate planning, inquiry, coding, and other common tasks.
This tutorial will demonstrate how computational scientists can effectively harness AI-powered tools across the research lifecycle to increase their productivity. Attendees will learn to generate novel research ideas and hypotheses using agents for Deep Research and Idea Generation. We then cover structuring comprehensive research plans with AI assistance.
For implementation, attendees will see how to efficiently port, develop, and optimize code using tools like Google’s Gemini Code Assist and CLI, alongside advanced optimizers such as AlphaEvolve. While this tutorial will use Google technologies for the examples (and attendees will be given accounts to access them), the core principles and strategies are designed to be portable, enabling scientists to effectively use any comparable AI tool in their own scientific endeavors.
Session 5: Foundation Models for Computational Fluid Dynamics and For Scientific Data Compression
Session 1: LLM Refresher + Deep Research & Idea Generation
Graph Foundation Models for Materials Discovery + Unified Framework for Scalable and Efficient Vision Transformer Models: A Case Study with ORBIT
Session 2: Coding Faster & Better (Usually) + AI-enabled Science Applications