TPC25-1000

Agenda

Tuesday, July 29

12:30

Lunch

14:00

Opening Plenary Session

Transforming Science: Frontier Models, Hybrid Systems, and Agentic Systems

Reinventing Discovery: Accelerating Science in the Age of Artificial Super-Intelligence

Rick Stevens, Argonne National Laboratory

HPC and the Science: The Need for Hybrid

Thierry Pellegrino, AWS

Modeling and Simulating Complex Behavior in Dynamic Cyber-Physical-Social Systems

Flora Salim, University of New South Wales

15:30

Break

16:00

Plenary Session 2

TPC and AI for Science Two Years Later: New Directions in Convergence of AI and HPC

“Some” Challenges for Using LLMs/ML in Science

Moderator: Satoshi Matsuoka, RIKEN R-CCS

Enabling Scientific Discovery With Generative Quantum AI

Steve Clark, Quantinuum

An Overview of Recent Studies of the Use of AI for Technical Computing Workloads

Earl Joseph, Hyperion Research

Secure AI Infrastructure for Scientific Computing and General-purpose Applications at RIKEN

Jens Domke, RIKEN R-CCS

Wednesday, July 30

9:00

Plenary Session 3

AI AND THE FUTURE OF SCIENTIFIC DISCOVERY

Scaling Reasoning, Scaling Science: Engineering an AI-native Scientific Discovery Platform

Moderator: Ian Foster, Argonne National Laboratory

Agents, Autonomy, and Agency: A Brave New World

Preeth Chengappa, Microsoft

The Automation of Biological Discovery with Language Model Agents

Siddharth Narayanan, FutureHouse 

Active Inference AI Systems for Scientific Discovery

Karthik Duraisamy, University of Michigan

10:30

Break

11:00

Plenary Session 4

Multimodal Data, Evaluation, and Non-LLM Model Architectures

Responsible AI

Moderator: Ricardo Baeza-Yates, Barcelona Supercomputing Center

ORNL’s AI Initiative: Advancing Secure, Assured, and Efficient AI for Scientific Discovery

Prasanna Balaprakash, Oak Ridge National Laboratory

OLMoTrace: Tracing LM Output Back to its Multi-trillion-token Training Data in Real Time

Jiacheng Liu, Allen Institute for AI

Fairness of Geospatial Foundation Models

Kyoung-Sook Kim, National Institute of Advanced Industrial Science and Technology (AIST)

12:30

Lunch & Panel Discussion

INDUSTRY, ACADEMIA, AND GOVERNMENT COLLABORATION: ACCELERATING TRUSTWORTHY AI FOR SCIENCE​

Moderator: Karthik Duraisamy, University of Michigan

Hal Finkel, U.S. Department of Energy
Raj Hazra, Quantinuum
Pradeep Dubey, Intel
Molly Presley, Hammerspace

Thursday, July 31

12:30

Lunch & Panel Discussion

Building Agentic Systems for Science: Reports From the Field

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)

16:00

Plenary Session 5

Science Updates from Key TPC Leaders

Moderator: Charlie Catlett, Trillion Parameter Consortium

Recent Progress on Japanese LLMs

Rio Yokota, Institute for Science Tokyo

EAIRA: Establishing a Methodology for Evaluating AI Models as Scientific Research Assistants

Franck Cappello, Argonne National Laboratory

Closing Panel: The Future of Science and Society Entering the Era of Artificial Super Intelligence

Ian Foster, Argonne National Laboratory
Karthik Duraisamy, University of Michigan
Satoshi Matsuoka, RIKEN R-CCS
Thierry Pellegrino, AWS

Wednesday, July 30

14:00

Parallel Breakouts A

Workflows

Open Slot

Initiatives

BOF: Building Foundation Models for the Electric Grid (GridFM)

Life Sciences

AI for Cancer

Evaluation

Model Skills, Reasoning, and Trust Evaluation (EVAL)
Intro and Benchmarks

Scale & Services

BOF: Deployment of Inference-for-Science Services at HPC Centers
Session 1

Applications

AI Models for Software Engineering and Development

16:00

Parallel Breakouts B

Workflows

Data, Workflows, Agents, and Reasoning Frameworks (DWARF)

Keynote and Systems Software for Agents

Initiatives

BOF: Leveraging ICICLE for TPC Applications Across the Computing Continuum

Life Sciences

Agentic AI and Foundation Models

Evaluation

Model Skills, Reasoning, and Trust Evaluation (EVAL)
UQ and Safety

Scale & Services

BOF: Deployment of Inference-for-Science Services at HPC Centers
Session 2

Applications

BOF: Foundation Models for Fusion Energy

Thursday, July 31

8:30

Parallel Breakouts C

Workflows

Data, Workflows, Agents, and Reasoning Frameworks (DWARF)
Scalable Scientific Data/Scientific Data for AI

Initiatives

BOF: AI in Decision Sciences

Life Sciences

AI for Biology

Evaluation

Model Skills, Reasoning, and Trust Evaluation (EVAL)
Automatic Benchmark Generation

Scale & Services

Model Architecture and Performance Evaluation (MAPE)
Session 1

Applications

AI for Scientific Discovery in Materials Science (AI4MS)

11:00

Parallel Breakouts D

Workflows

Data, Workflows, Agents, and Reasoning Frameworks (DWARF)
Scalable Processing Pipelines

Initiatives

BOF: Public AI: Policy, Community, and the Future of National Labs

Life Sciences

HPC-AI Society Meeting From the TPC25 Conference

Evaluation

Model Skills, Reasoning, and Trust Evaluation (EVAL)
Advance Evaluation

Scale & Services

Model Architecture and Performance Evaluation (MAPE)
Session 2

Applications

Education and Outreach

14:00

Parallel Breakouts E

Workflows

BOF: LLMs for Living Docs

Initiatives

BOF: Energy Efficient HPC for Al Workloads

Life Sciences

BOF: Federated Learning at Scale

Evaluation

BOF: Trustworthiness in Scientific Machine Learning: From Inference-time-compute to Reasoning

Scale & Services

Model Architecture and Performance Evaluation (MAPE)
Session 3

Applications

Earth and Environment (AI for Digital Earth)

Monday, July 28

9:00

Hackathon / Tutorial Opening Plenary: Introduction to AI for Science

Moderator: Neeraj Kumar, Pacific Northwest National Laboratory

Advancing Science and Medicine with AI Physician-scientists

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:

  • Gain a working knowledge of agentic system architecture,
  • Learn how to apply agentic methods to domain-specific scientific problems, and
  • Develop prototype tools or agents.

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

11:00

Hackathon Session 2

Building Agentic Systems for Science

Session 2: Intro to Agentic Aystems and Use Cases

14:00

Hackathon Sessions 3

Building Agentic Systems for Science

Session 3: Team Formation and Project Kickoff

16:00

Hackathon Sessions 4

Building Agentic Systems for Science

Session 4: Hands-On Hacking with Expert Mentorship

Tuesday, July 29

9:00

Hackathon Sessions 5

Building Agentic Systems for Science

Session 5: Midpoint Sync, Debugging, Breakouts

10:45

Hackathon Sessions 6

Building Agentic Systems for Science

Session 6: Project Showcases, Wrap-Up Discussion

Monday, July 28

9:00

Hackathon / Tutorial Opening Plenary: Introduction to AI for Science

Moderator: Neeraj Kumar, Pacific Northwest National Laboratory

Advancing Science and Medicine with AI Physician-scientists

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:

  • Parallelized pre-training strategies and fine-tuning techniques for domain-specific tasks
  • How to analyze and optimize AI workloads using profiling tools
  • Gain hands-on experience building Retrieval-Augmented Generation (RAG) pipelines and agent-based workflows

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:

  • Use cases of LLMs for scientific applications
  • Importance of prompting and performance
  • Basic of LLM evaluation,
  • Evaluation of LLMs for science and engineering
  • Advanced evaluation techniques of LLMs for Science and Engineering
  • Hands-on

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

11:00

Tutorial Sessions 2

AI for Science: Foundations and Frontiers

Session 2: Case Studies and Emerging Frontiers in AI for Science

Evaluation of AI Model Scientific Reasoning Skills

Session 2: Use Cases and Basic Evaluation Techniques

14:00

Tutorial Sessions 3

AI for Science: Foundations and Frontiers

Session 3: Fine-tuning Techniques: From Theory to Practice

Evaluation of AI Model Scientific Reasoning Skills

Session 3: Advanced Evaluation Techniques

16:00

Tutorial Sessions 4

AI for Science: Foundations and Frontiers

Session 4: Building RAG-based Workflows

Evaluation of AI Model Scientific Reasoning Skills

Session 4: Hands On

Tuesday, July 29

9:00

Tutorial Sessions 5

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.

AI for Science: Foundations and Frontiers

Session 5: Foundation Models for Computational Fluid Dynamics and For Scientific Data Compression

Using AI to Accelerate Day-to-Day Scientific Productivity

Session 1: LLM Refresher + Deep Research & Idea Generation

10:45

Tutorial Sessions 6

AI for Science: Foundations and Frontiers

Graph Foundation Models for Materials Discovery + Unified Framework for Scalable and Efficient Vision Transformer Models: A Case Study with ORBIT

Using AI to Accelerate Day-to-Day Scientific Productivity

Session 2: Coding Faster & Better (Usually) + AI-enabled Science Applications

Plenaries and Breakouts

are open to all conference attendees.

Tutorials

are open to all conference attendees, for an additional fee.

Hackathons

are open to TPC members and invited guests.

Exhibition Area

is open to all, July 29-30. For information on getting a table,

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