2024 Award List

INCITE 2024

BIOLOGICAL SCIENCES

COMbining Deep-Learning with Physics-Based affinIty estimatiOn 3 (COMPBIO3)

PI: Peter Coveney, University College London
HOURS: ALCF: 1,625,000 Node-Hours

Establishing Digital Twins for High-Throughput Cellular Analysis in Whole Blood

PI: Amanda Randles, Duke University
HOURS: ALCF: 60,000 Node-Hours, OLCF: 240,000 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: 200,000 Node-Hours

COMPUTER SCIENCE

Democratizing AI by Training Deployable Open-Source Language Models

PI: Abhinav Bhatele, University of Maryland
HOURS: ALCF: 150,000 Node-Hours, OLCF: 600,000 Node-Hours

CHEMISTRY

Exascale Catalytic Chemistry

PI: David Bross, Argonne National Laboratory
HOURS: ALCF: 425,000 Node-Hours

Heterogeneous Catalysis as a Collective Phenomenon within a Dynamic Ensemble of Sites

PI: Anastassia Alexandrova, University of California, Los Angeles
HOURS: ALCF: 250,000 Node-Hours

Heteropolymer Design Harnessing New and Emerging Computing Technologies

PI: Vikram Mulligan, Flatiron Institute
HOURS: ALCF: 375,000 Node-Hours

EARTH SCIENCE

Energy Exascale Earth System Model

PI: Peter Caldwell, Lawrence Livermore National Laboratory
HOURS: ALCF: 500,000 Node-Hours, OLCF: 1,000,000 Node-Hours

ENGINEERING

Flight-Scale Simulations of a Transport Aircraft in High-Lift Conditions

PI: Eric Nielsen, NASA Langley Research Center
HOURS: ALCF: 350,000 Node-Hours, OLCF: 1,000,000 Node-Hours

High Reynolds Number Hypersonic Transition Control via Porous Walls

PI: Carlo Scalo, Purdue University
HOURS: ALCF: 300,000 Node-Hours

Interface-resolved Simulations of Scalar Transport in Turbulent Bubbly Flows]

PI: Parisa Mirbod, University of Illinois at Chicago
HOURS: ALCF: 50,000 Node-Hours

[Online Machine Learning for Large-Scale Turbulent Simulations]https://www.alcf.anl.gov/science/projects/online-machine-learning-large-scale-turbulent-simulations-0)]

PI: Kenneth Jansen, University of Colorado Boulder
HOURS: ALCF: 375,000 Node-Hours

MATERIALS SCIENCE

Carbon at Extremes: Discovery Science with Exascale Computers

PI: Ivan Oleynik, University of South Florida
HOURS: ALCF: 300,000 Node-Hours, OLCF: 300,000 Node-Hours

Exascale Simulations of Quantum Materials

PI: Paul Kent, Oak Ridge National Laboratory
HOURS: ALCF: 590,000 Node-Hours, OLCF: 600,000 Node-Hours

Heterogeneous Reaction Dynamics for Energy Storage and Hydrogen Production

PI: Boris Kozinsky, Harvard University
HOURS: ALCF: 150,000 Node-Hours, OLCF: 300,000 Node-Hours

PHYSICS

3D Imaging of Strong Interaction Nambu-Goldstone Bosons

PI: Yong Zhao, Argonne National Laboratory
HOURS: ALCF: 150,000 Node-Hours

Ab-initio Nuclear Structure and Nuclear Reactions

PI: Gaute Hagen, Oak Ridge National Laboratory
HOURS: ALCF: 500,000 Node-Hours, OLCF: 1,000,000 Node-Hours

Advances in Quark and Lepton Flavor Physics with Lattice QCD

PI: Andreas Kronfeld, Fermilab
HOURS: ALCF: 1,200,000 Node-Hours, OLCF: 1,000,000 Node-Hours

Exascale Models of Astrophysical Thermonuclear Explosions

PI: Katrin Heitmann, Argonne National Laboratory
HOURS: ALCF: 375,000 Node-Hours, OLCF: 800,000 Node-Hours

Exascale Gyrokinetic Study of ITER Challenge on Power-Exhaust and ELM-Free Edge

PI: Choongseok Chang, Princeton Plasma Physics Laboratory
HOURS: ALCF: 550,000 Node-Hours, OLCF: 1,000,000 Node-Hours

Exascale Models of Astrophysical Thermonuclear Explosions

PI: Michael Zingale, Stony Brook University
HOURS: ALCF: 75,000 Node-Hours, OLCF: 400,000 Node-Hours

Novel Calculation of Nucleon Generalized Form Factors in Lattice QCD at the Physical Point

PI: Martha Constantinou, Temple University
HOURS: ALCF: 315,000 Node-Hours

Radiation-Dominated Black Hole Accretion

PI: James Stone, Institute for Advanced Studies
HOURS: ALCF: 425,000 Node-Hours, OLCF: 800,000 Node-Hours

Resolving Cosmic Ray Transport by Pushing the Frontier of MHD Turbulence

PI: Drummond Fielding, Cornell University
HOURS: ALCF: 200,000 Node-Hours, OLCF: 700,000 Node-Hours

State-of-the-Art High-Resolution 3D Simulations of Core-Collapse Supernovae

PI: Adam Burrows, Princeton
HOURS: ALCF: 1,000,000 Node-Hours

QCD under Extreme Conditions

PI: Zoltan Fodor, Pennsylvania State University
HOURS: ALCF: 400,000 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

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

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

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

ALCC 2023–2024

BIOLOGICAL SCIENCES

Probabilistic Comparative Modeling of Colorectal Cancer Screening Strategies

PI: Jonathan Ozik, Argonne National Laboratory
HOURS: ALCF: 160,000 Node-Hours, NERSC: 100,000 Node-Hours

Scaling Genomic Variant Callers to Leadership-Class Systems: A Collaboration Between VA-MVP and DOE

PI: Ravi Madduri, Argonne National Laboratory
HOURS: ALCF: 210,000 Node-Hours

CHEMISTRY

Microscopic Insight Into Transport Properties of Li-Battery Electrolytes

PI: Wei Jiang, Argonne National Laboratory
HOURS: ALCF: 710,000 Node-Hours

Relativistic Quantum Dynamics in the Non-Equilibrium Regime

PI: Eugene DePrince, Florida State University
HOURS: ALCF: 700,000 Node-Hours

ENERGY TECHNOLOGIES

Accelerating Deployment of Next-Generation Nuclear Power Using High-Fidelity CFD

PI: Dillon Shaver, Argonne National Laboratory
HOURS: ALCF: 500,000 Node-Hours

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials

PI: Ivan Oleynik , University of South Florida
HOURS: ALCF: 500,000 Node-Hours, OLCF: 1,500,000 Node-Hours

Large Eddy Simulation on Flow and Heat Transfer Behavior in Involute Plate Research Reactor Supporting the Needs of the Materials Management and Minimization (M3) Reactor Conversion Program

PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 510,000 Node-Hours

ENGINEERING

Two-Phase Flow Interface Capturing Simulations

PI: Igor Bolotnov, North Carolina State University
HOURS: ALCF: 200,000 Node-Hours, NERSC: 300,000 Node-Hours

MATERIALS SCIENCE

Computational Design of Novel Semiconductors for Power and Energy Applications

PI: Feliciano Giustino , The University of Texas at Austin
HOURS: ALCF: 100,000 Node-Hours

Large Scale Simulations of Materials for Quantum Information Science

PI: Giulia Galli , University of Chicago
HOURS: ALCF: 600,000 Node-Hours, NERSC: 400,000 Node-Hours

Quantum Accurate Large-Scale Atomistic Simulations of Advanced Fusion Reactor Materials

PI: Aidan Thompson, Sandia National Laboratories
HOURS: ALCF: 850,000 Node-Hours, OLCF: 500,000 Node-Hours, NERSC: 250,000 Node-Hours

ALCF Data Science Program

Advanced Materials Characterization with AI-Informed Computation

PI: Marco Govoni, Argonne National Laboratory

Autonomous Molecular Design for Redox Flow Batteries

PI: Logan Ward, Argonne National Laboratory

Deep Learning at Scale for Multimessenger Astrophysics Through the NCSA-Argonne Collaboration

PI: Eliu Huerta, University of Illinois at Urbana-Champaign

Developing High-Performance-Computing Applications for Liquid Argon Neutrino Detectors

PI: Andrzej Szelc, University of Manchester

Dynamic Compressed Sensing for Real-Time Tomographic Reconstruction

PI: Robert Hovden, University of Michigan

Learning Optimal Image Representations for Current and Future Sky Surveys

PI: George Stein, Lawrence Berkeley National Laboratory

Machine Learning for Data Reconstruction to Accelerate Physics Discoveries in Accelerator-Based Neutrino Oscillation Experiments

PI: Marco Del Tutto, Fermi National Accelerator Laboratory

Machine Learning Magnetic Properties of Van Der Waals Heterostructures

PI: Trevor Rhone, Rensselaer Polytechnic Institute

X-ray Microscopy of Extended 3D Objects: Scaling Towards the Future

PI: Chris Jacobsen, Argonne National Laboratory and Northwestern University

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

Optimizing Bayesian Neural Networks for Scientific Machine Learning Applications

PI: Joshua New, Oak Ridge National Laboratory

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

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