INCITE 2025
BIOLOGICAL SCIENCES
COMbining Deep-Learning with Physics-Based AffinIty EstimatiOn 3 (COMPBIO3)
PI: Peter Coveney, University College London
HOURS: ALCF: 795,000 Node-Hours, OLCF: 1,000,000 Node-Hours
Establishing Digital Twins for High-Throughput Cellular Analysis in Whole Blood
PI: Amanda Randles, Duke University
HOURS: ALCF: 200,000 Node-Hours, OLCF: 450,000 Node-Hours
ExaCortex: Exascale Reconstruction of Human Cerebral Cortex
PI: Nicola Ferrier, Argonne National Laboratory
HOURS: ALCF: 250,000 Node-Hours
Foundation Models for Predictive Molecular Epidemiology
PI: Arvind Ramanathan, Argonne National Laboratory
HOURS: ALCF: 320,000 Node-Hours
OpenFold-Powered Machine Learning of Protein-Protein Interactions and Complexes
PI: Mohammed AlQuraishi, Columbia University
HOURS: ALCF: 1,750,000 Node-Hours
Large-Scale Simulations of Inner-Ear Mechanotransduction Complexes
PI: Marcos Sotomayor, University of Chicago
HOURS: ALCF: 200,000 Node-Hours
Multi-Resolution Genome Folding: Ensemble 3D Structures Across Diverse Tissues
PI: Jie Liang, University of Illinois Chicago
HOURS: ALCF: 1,000,000 Node-Hours
OpenFold-Powered Machine Learning of Protein-Protein Interactions and Complexes
PI: Mohammed AlQuraishi, Columbia University
HOURS: ALCF: 100,000 Node-Hours
CHEMISTRY
Exascale Catalytic Chemistry
PI: David Bross, Argonne National Laboratory
HOURS: ALCF: 425,000 Node-Hours
Heteropolymer Design Harnessing New and Emerging Computing Technologies
PI: Vikram Mulligan, Flatiron Institute
HOURS: ALCF: 1,500,000 Node-Hours
High-Accuracy Quantum Simulations in Cancer Therapy Using Exascale Computing
PI: Anouar Benali, Qubit Pharmaceuticals
HOURS: ALCF: 120,000 Node-Hours
High-Throughput Lead Optimization with Amber
PI: Darrin York, Rutgers University
HOURS: ALCF: 200,000 Node-Hours
COMPUTER SCIENCE
AuroraGPT: A Large-Scale Foundation Model for Advancing Science
PI: Rick Stevens, Argonne National Laboratory and The University of Chicago
HOURS: ALCF: 920,000 Node-Hours
Experimental Realization of Certified Randomness from Quantum Supremacy
PI: Ruslan Shaydulin, JPMorgan Chase
HOURS: ALCF: 300,000 Node-Hours
EARTH SCIENCE
A Climate-Informed, Large-Scale, and High-Resolution Inundation Modeling Framework
PI: Sudershan Gangrade, Oak Ridge National Laboratory
HOURS: ALCF: 100,000 Node-Hours, OLCF: 1,000,000 Node-Hours
Energy Exascale Earth System Model
PI: Peter Caldwell, Lawrence Livermore National Laboratory
HOURS: ALCF: 1,000,000 Node-Hours, OLCF: 1,000,000 Node-Hours
High-Resolution GPU-Enabled SCREAM RRM Simulations for Extreme Weather and Climate Events
PI: Brandi Gamelin, Argonne National Laboratory
HOURS: ALCF: 150,000 Node-Hours, OLCF: 300,000 Node-Hours
ENERGY TECHNOLOGIES
Foundation Models for Crystals
PI: Venkatasubramanian Viswanathan, University of Michigan
HOURS: ALCF: 200,000 Node-Hours, OLCF: 300,000 Node-Hours
ENGINEERING
Advancing Fusion and Fission Energy through Exascale
PI: Elia Merzari, Pennsylvania State University
HOURS: ALCF: 200,000 Node-Hours, OLCF: 250,000 Node-Hours
Exascale Simulations of Rayleigh-Benard Convection
PI: Janet Scheel, Occidental College
HOURS: ALCF: 800,000 Node-Hours
High-Fidelity Simulations of Open Fan/Wing Integration for Sustainable Aviation
PI: Stephan Priebe, GE Aerospace Research
HOURS: ALCF: 40,000 Node-Hours, OLCF: 800,000 Node-Hours
Hypersonic Transition Control via Porous and Wavy Walls at High Reynolds Numbers
PI: Carlo Scalo, Purdue University
HOURS: ALCF: 150,000 Node-Hours
Online Machine Learning for Large Scale Turbulent Simulations
PI: Kenneth Jansen, University of Colorado Boulder
HOURS: ALCF: 375,000 Node-Hours
Scalar Transport in Turbulent Bubbly Flows: Insights from Interface-Resolved Simulations
PI: Parisa Mirbod, University of Illinois Chicago
HOURS: ALCF: 60,000 Node-Hours
Using Exascale Computing for New Insights into High-Lift Ground Testing
PI: Eric Nielsen, NASA Langley Research Center
HOURS: ALCF: 500,000 Node-Hours
MATERIALS SCIENCE
Advancing Fusion Reactor Materials Through Exascale Simulations
PI: Tim Frolov, Lawrence Livermore National Laboratory
HOURS: ALCF: 20,000 Node-Hours, OLCF: 980,000 Node-Hours
AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control
PI: Aiichiro Nakano, University of Southern California
HOURS: ALCF: 825,000 Node-Hours
Carbon at Extremes: Discovery Science with Exascale Computers
PI: Ivan Oleynik, University of South Florida
HOURS: ALCF: 300,000 Node-Hours, OLCF: 800,000 Node-Hours
Exascale Simulation of Correlated Election-Phonon Coupling in Quantum Materials
PI: Zhenglu Li, University of Southern California
HOURS: ALCF: 100,000 Node-Hours, OLCF: 450,000 Node-Hours
Exascale Simulations of Quantum Materials
PI: Paul Kent, Oak Ridge National Laboratory
HOURS: ALCF: 750,000 Node-Hours, OLCF: 600,000 Node-Hours
Heterogeneous Reaction Dynamics for Energy Storage and Hydrogen Production
PI: Boris Kozinsky, Harvard University
HOURS: ALCF: 50,000 Node-Hours, OLCF: 150,000 Node-Hours
High-Throughput Calculation of Materials Properties at Finite Temperature
PI: Chris Wolverton, Northwestern University
HOURS: ALCF: 150,000 Node-Hours
MOFA: Generative AI-Driven MOF Discovery for Carbon Capture at Exascale
PI: Eliu Huerta, Argonne National Laboratory
HOURS: ALCF: 400,000 Node-Hours, OLCF: 370,000 Node-Hours
QMC-HAMM: High-Accuracy Multiscale Models Using Quantum Monte Carlo
PI: Lucas Wagner, University of Illinois
HOURS: ALCF: 760,000 Node-Hours
PHYSICS
3D Imaging of Strong Interaction Nambu-Goldstone Bosons
PI: Yong Zhao, Argonne National Laboratory
HOURS: ALCF: 600,000 Node-Hours
Ab Initio Nuclear Structure and Nuclear Reactions
PI: Gaute Hagen, Oak Ridge National Laboratory
HOURS: ALCF: 600,000 Node-Hours, OLCF: 1,000,000 Node-Hours
Advances in Quark and Lepton Flavor Physics with Lattice QCD
PI: Andreas Kronfeld, Fermi National Accelerator Laboratory
HOURS: ALCF: 150,000 Node-Hours, OLCF: 1,000,000 Node-Hours
Exascale Gyrokinetic Study of ITER Challenge on Power-Exhaust and ELM-Free Edge
PI: CS Chang, Princeton Plasma Physics Laboratory
HOURS: ALCF: 1,200,000 Node-Hours, OLCF: 1,300,000 Node-Hours
Exascale Models of Astrophysical Thermonuclear Explosions
PI: Michael Zingale, Stony Brook University
HOURS: ALCF: 50,000 Node-Hours, OLCF: 450,000 Node-Hours
Exascale Simulation and Deep Learning Model for Energetic Particles in Burning Plasmas
PI: Zhihong Lin, University of California, Irvine
HOURS: ALCF: 100,000 Node-Hours, OLCF: 100,000 Node-Hours
Exascale Simulations of Compact Binary Mergers
PI: David Radice, Pennsylvania State University
HOURS: ALCF: 500,000 Node-Hours
High-Fidelity Turbulence-Based Predictions of Stellarator Reactor Performance
PI: Noah Mandell, Type One Energy
HOURS: ALCF: 200,000 Node-Hours
Probing the Primordial Universe with ExascaleSimulations
PI: Nicholas Frontiere, Argonne National Laboratory
HOURS: ALCF: 1,050,000 Node-Hours
Radiation-Dominated Black Hole Accretion
PI: James Stone, Institute for Advanced Studies
HOURS: ALCF: 1,100,000 Node-Hours, OLCF: 1,000,000 Node-Hours
State-of-the-Art High-Resolution 3D Simulations of Core-Collapse Supernovae
PI: Adam Burrows, Princeton University
HOURS: ALCF: 250,000 Node-Hours, OLCF: 3,000,000 Node-Hours
QCD Under Extreme Conditions
PI: Zoltan Fodor, Pennsylvania State University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 100,000 Node-Hours
ALCC 2025–2026
BIOLOGICAL SCIENCES
Advanced Modeling for Two-Dimensional Materials and Transition Metal Oxides
PI: Daniel Mejia Rodriguez, Pacific Northwest National Laboratory
HOURS: ALCF: 275,000 Node-Hours, OLCF, 275,000 Node-Hours
EMERGE: ExaEpi Calibration Runs and Surrogate Models
PI: Shinjae Yoo, Brookhaven National Laboratory
HOURS: ALCF: 425,000 Node-Hours, OLCF: 425,000 Node-Hours, NERSC: 100,000 Node-Hours
Kinetic Plasma Model Investigation of Z Pinch Physics at Fusion Conditions
PI: Noah Reddell, Zap Energy Inc.
HOURS: ALCF: 200,000 Node-Hours, OLCF: 800,000 Node-Hours
COMPUTER SCIENCE
Causal Online Alignment for Reliable Foundation Models
PI: Emmanouil Koukoumidis, Oumi PBC
HOURS: ALCF: 100,000 Node-Hours, OLCF: 145,628 Node-Hours
Privacy-Preserving Federated Learning for Foundation Models
PI: Kibaek Kim, Argonne National Laboratory
HOURS: ALCF: 409,000 Node-Hours, OLCF: 614,400 Node-Hours, NERSC: 102,400 Node-Hours
Space Traffic Autonomy: Leadership Computing Advances Hierarchical Planning R&D
PI: Allan Grosvenor, Microsurgeonbot Inc.
HOURS: ALCF: 685,000 Node-Hours, OLCF: 685,000 Node-Hours
Tensor-Compressed Sustainable Pre-Training of Extreme-Scale Foundation Models
PI: Zheng Zhang, University of California, Santa Barbara
HOURS: ALCF: 700,000 Node-Hours, OLCF: 80,000 Node-Hours
Training Multimodal Models for HPC Code and Data
PI: Harshitha Menon, Lawrence Livermore National Laboratory
HOURS: ALCF: 200,000 Node-Hours, OLCF: 300,000 Node-Hours, NERSC: 200,000 Node-Hours
CHEMISTRY
High-Precision Heterogeneous Catalysis by Quantum Monte Carlo
PI: Michal Bajdich, SLAC National Accelerator Laboratory
HOURS: ALCF: 1,500,000 Node-Hours
Microscopic Insight into Transport Properties of Li-Battery Electrolytes
PI: Wei Jiang, Argonne National Laboratory
HOURS: ALCF: 600,000 Node-Hours
ENERGY TECHNOLOGIES
Development of AI-Powered Application for Advanced Nuclear Reactor Design
PI: Jun Fang, Argonne National Laboratory
HOURS: ALCF: 100,000 Node-Hours
High Energy Density Physics of Novel Inertial Fusion Energy Ablator Materials
PI: Ivan Oleynik, University of South Florida
HOURS: ALCF: 800,000 Node-Hours, OLCF: 1,000,000 Node-Hours, NERSC: 100,000 Node-Hours
High-Fidelity CFD Enabling Advanced Nuclear Power
PI: Taehun Lee, The City College of New York
HOURS: ALCF: 70,000 Node-Hours
High-Fidelity Simulations of Helium-Air Mixing in HTGR Cavities 2.0
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 200,000 Node-Hours, OLCF: 500,000 Node-Hours
LES and DNS Simulation on Flow and Heat Transfer Behavior in Involute Plate Research Reactor
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 150,000 Node-Hours, NERSC: 550,000 Node-Hours
LES and DNS Simulation on Flow and Heat Transfer Behavior in Involute Plate Research Reactor
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 150,000 Node-Hours, NERSC: 550,000 Node-Hours
Pathfinding Integrated and Automatic Experimental Analyses for DIII-D Research
PI: Mark Kostuk, General Atomics
HOURS: ALCF: 15,000 Node-Hours, NERSC: 35,000 Node-Hours
Turbulence Database for Fusion Energy Science
PI: Jeff Candy, General Atomics
HOURS: ALCF: 300,000 Node-Hours, OLCF: 300,000 Node-Hours
Validation of Stability Simulations and Predictive Scaling Toward Next Step FRC Fusion Device
PI: Roelof Groenewald, TAE Technologies Inc.
HOURS: ALCF: 250,000 Node-Hours
ENGINEERING
High-Fidelity Simulations of Bubble-Laden Turbulent Flows with Surfactants
PI: Suhas Jain, Georgia Institute of Technology
HOURS: ALCF: 1,000,000 Node-Hours, OLCF: 1,000,000 Node-Hours
High-Fidelity Simulation of SAF End Use: Emissions and Operability Studies
PI: Bruce Perry, National Renewable Energy Laboratory
HOURS: ALCF: 300,000 Node-Hours, OLCF: 600,000 Node-Hours
Integrated and Detailed Simulation of Combustor and Turbine Interaction in a Jet Engine
PI: Dheeraj Kapilavai, GE Aerospace Research
HOURS: ALCF: 425,000 Node-Hours
Predicting Flow Distortions in Serpentine Engine Inlets
PI: Parviz Moin, Stanford University
HOURS: ALCF: 1,700,000 Node-Hours, OLCF: 1,600,000 Node-Hours
PHYSICS
Enabling Exascale Discovery in Neutrino Science
PI: Thomas Wester, University of Chicago
HOURS: ALCF: 200,000 Node-Hours
Enhancing APS-Enabled Research Through Integrated Research Infrastructure
PI: Nicholas Schwarz, Argonne National Laboratory
HOURS: ALCF: 150,000 Node-Hours, OLCF: 10,000 Node-Hours, NERSC: Node-Hours
Hadronic Contributions to the Muon g-2 from Lattice QCD
PI: Thomas Blum, University of Connecticut
HOURS: ALCF: 2,000,000 Node-Hours, OLCF: 2,000,000 Node-Hours
Simulating Large-scale Long-lived Neutron Star Remnants from Binary Neutron Star Mergers
PI: Ore Gottlieb, Flatiron Institutet
HOURS: ALCF: 667,000 Node-Hours
ALCC 2024–2025
BIOLOGICAL SCIENCES
Building Digital Twin of a Model Host-Pathogen System for Enhancing Biopreparedness
PI: Margaret S. Cheung, Pacific Northwest National Laboratory
HOURS: ALCF: 200,000 Node-Hours, OLCF, 50,000 Node-Hours, NERSC: 300,000 Node-Hours
Foundation Neuroscience AI Model-NeuroX
PI: Shinjae Yoo, Brookhaven National Laboratory
HOURS: ALCF: 290,000 Node-Hours, OLCF: 152,000 Node-Hours, NERSC: 120,000 Node-Hours
CHEMISTRY
Exploring Exascale Quantum Chemical Methods for Transition Metal Chemistry
PI: Daniel Mejia Rodriguez, Pacific Northwest National Laboratory
HOURS: ALCF: 313,442 Node-Hours, OLCF: 145,628 Node-Hours
Highly Scalable Ab Initio Simulations of N-Doped Porous Materials for Carbon Capture
PI: Mark Gordon, Ames National Laboratory
HOURS: ALCF: 2,000,000 Node-Hours
COMPUTER SCIENCE
Scalable and Resilient Modeling for Federated Learning Systems and Applications
PI: Xiaoyi Lu, University of California
HOURS: ALCF: 44,800 Node-Hours, OLCF: 15,360 Node-Hours, NERSC: 207,520 Node-Hours
ENERGY TECHNOLOGIES
DNS of Buoyancy-Driven Flows for Developing NN-Informed High-Fidelity Turbulence Closures
PI: Som Dutta, Utah State University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 300,000 Node-Hours, NERSC: 200,000 Node-Hours
Exascale Computing for Energy Applications
PI: Misun Min, Argonne National Laboratory
HOURS: ALCF: 250,000 Node-Hours, OLCF: 200,000 Node-Hours, NERSC: 50,000 Node-Hours
High-Fidelity CFD Enabling Advanced Nuclear Power
PI: Dillon Shaver, Argonne National Laboratory
HOURS: ALCF: 150,000 Node-Hours, OLCF: 200,000 Node-Hours
High Fidelity Numerical Analysis on Flow and Heat Transfer Behavior in Involute Plate Research Reactor to Support the Conversion Program
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 200,000 Node-Hours, OLCF: 500,000 Node-Hours
High-Fidelity Simulations of Helium-Air Mixing in High-Temperature Gas Reactor Cavities
PI: Saumil Patel, Argonne National Laboratory
HOURS: ALCF: 115,000 Node-Hours
ENGINEERING
Autonomy for DOE Simulations
PI: Allan Grosvenor, MSBAI
HOURS: ALCF: 30,000 Node-Hours, OLCF: 100,000 Node-Hours
MATERIALS SCIENCE
High Energy Density Physics of Novel Inertial Fusion Energy Ablator Materials
PI: Ivan Oleynik, University of South Florida
HOURS: ALCF: 600,000 Node-Hours, OLCF: 900,000 Node-Hours
Machine Learning Enabled Atomistic Simulation of Iron at Extreme Pressure
PI: Robert Rudd, Lawrence Livermore National Laboratory
HOURS: ALCF: 150,000 Node-Hours
Predicting Heterogeneous Photocatalysts Using Large-scale Ab Initio Calculations
PI: Felipe Jornada, Stanford University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 140,000 Node-Hours
PHYSICS
Hadronic Contributions to the Muon g-2 from Lattice QCD
PI: Thomas Blum, University of Connecticut
HOURS: ALCF: 1,000,000 Node-Hours, OLCF: 3,846,000 Node-Hours
Simulating Large-scale Long-lived Neutron Star Remnants from Binary Neutron Star Mergers
PI: Ore Gottlieb, Flatiron Institute
HOURS: ALCF: 400,000 Node-Hours
AURORA EARLY SCIENCE PROGRAM
Accelerated Deep Learning Discovery in Fusion Energy Science
PI: William Tang, Princeton Plasma Physics Laboratory
Dark Sky Mining
PI: Salman Habib, Argonne National Laboratory
Data Analytics and Machine Learning for Exascale Computational Fluid Dynamics
PI: Kenneth Jansen, University of Colorado Boulder
Enabling Connectomics at Exascale to Facilitate Discoveries in Neuroscience
PI: Nicola Ferrier, Argonne National Laboratory
Exascale Computational Catalysis
PI: David Bross, Argonne National Laboratory
Extending Moore’s Law Computing with Quantum Monte Carlo
PI: Anouar Benali, Argonne National Laboratory
Extreme-Scale Cosmological Hydrodynamics
PI: Katrin Heitmann, Argonne National Laboratory
Extreme-Scale In-Situ Visualization and Analysis of Fluid-Structure-Interaction Simulations
PI: Amanda Randles, Duke University
Extreme-Scale Unstructured Adaptive CFD
PI: Kenneth Jansen, University of Colorado Boulder
High-Fidelity Simulation of Fusion Reactor Boundary Plasmas
PI: C.S. Chang, Princeton Plasma Physics Laboratory
Machine Learning for Lattice Quantum Chromodynamics
PI: William Detmold, Massachusetts Institute of Technology
Many-Body Perturbation Theory Meets Machine Learning to Discover Singlet Fission Materials
PI: Noa Marom, Carnegie Mellon University
NWChemEx: Tackling Chemical, Materials, and Biochemical Challenges in the Exascale Era
PI: Theresa Windus, Iowa State University and Ames Laboratory
Simulating and Learning in the ATLAS Detector at the Exascale
PI: Walter Hopkins, Argonne National Laboratory
Virtual Drug Response Prediction
PI: Rick Stevens, Argonne National Laboratory
DIRECTOR’S DISCRETIONARY
The following list provides a sampling of the many Director’s Discretionary projects at the ALCF.
BIOLOGICAL SCIENCES
Large Ensemble Model of Single-Cell 3D Genome Structures
PI: Jie Liang, University of Illinois at Chicago
Targeting Intrinsically Disordered Proteins Using Artificial Intelligence-Driven Molecular Simulations
PI: Arvind Ramanathan, Argonne National Laboratory
CHEMISTRY
Multimodal Imaging with Intense X-ray Pulses
PI: Phay Ho, Argonne National Laboratory
COMPUTER SCIENCE
APS Beamline Data Processing and Analysis
PI: Rafael Vescovi, Argonne National Laboratory
Advanced Photon Source (APS) Data Processing
PI: Nicholas Schwarz, Argonne National Laboratory
Materials Science, Data¬Driven Molecular Engineering of Solar-powered Windows
PI: Jacqueline Cole, University of Cambridge
Optimizing Bayesian Neural Networks for Scientific Machine Learning Applications
PI: Murali Emani, Argonne National Laboratory
ENERGY TECHNOLOGIES
Development of High-Fidelity Simulations of Gas Turbine Combustors for Sustainable Aviation Applications
PI: Sicong Wu, Northwestern University
Investigation of Flow and Heat Transfer Behavior in Involute Plate Research Reactor with Large Eddy Simulation to Support the Conversion of Research Reactors to Low Enriched Uranium Fuel
PI: Yiqi Yu, Argonne National Laboratory
Multiphase Simulations of Nuclear Reactor Thermal Hydraulics
PI: Igor A. Bolotnov, North Carolina State University
Optimizing Bayesian Neural Networks for Scientific Machine Learning Applications
PI: Joshua New, Oak Ridge National Laboratory
ENGINEERING
Turbulent Rayleigh-Benard Convection in Suspensions of Bubbles
PI: Parisa Mirbod, University of Illinois at Chicago
MATERIALS SCIENCE
Adsorptive CO2 Removal from Dilute Sources
PI: John J. Low, Argonne National Laboratory
Materials Informatics Study of Two-Dimensional Magnetic Materials and Their Heterostructures
PI: Trevor David Rhone, Rensselaer Polytechnic Institute
PHYSICS
Analytic Continuation of Interacting Fermion Spectra
PI: Adrian Giuseppe Del Maestro, University of Tennessee
Neural Network Quantum States for Atomic Nuclei
PI: Alessandro Lovato, Argonne National Laboratory
Reproducible, Interpretable, and Physics-Inspired AI Models in Astrophysics
PI: Eliu Huerta, Argonne National Laboratory