INCITE 2022
BIOLOGICAL SCIENCES
COMPBIO2: COMbining deep-learning with Physics-Based affinIty estimatiOn 2
PI: Peter Coveney, University College London
HOURS: ALCF: 100,000 Node-Hours
Design of Peptides and Proteins on Classical and Quantum Computing Hardware
PI: Vikram Mulligan, Flatiron Institute
HOURS: ALCF: 1,070,000 Node-Hours
CHEMISTRY
Heterogeneous Catalysis as a Collective Phenomenon Within Dynamic Ensembles of States
PI: Anastassia Alexandrova, University of California
HOURS: ALCF: 2,000,000 Node-Hours
Implementing a Dispersive Interaction Database through Quantum Monte Carlo
PI: Matteo Barborini, University of Luxembourg
HOURS: ALCF: 1,000,000 Node-Hours
Nuclear Matter Dynamics in Real Time and the Heaviest Elements in Nature
PI: Aurel Bulgac, University of Washington
HOURS: ALCF: 200,000 Node-Hours
OLCF: 140,000 Node-Hours
EARTH SCIENCE
New Window into Tropical Meteorology with Global 1 km Atmosphere-Ocean Simulations
PI: Inna Polichtchouk, European Centre for Medium-Range Weather Forecasts
HOURS: ALCF: 50,000 Node-Hours; OLCF: 520,000 Node-Hours
ENERGY TECHNOLOGIES
Automatic Building Energy Modeling (AutoBEM)
PI: Joshua New, Oak Ridge National Laboratory
HOURS: ALCF: 800,000 Node-Hours
ENGINEERING
First Principles Simulation of Hypersonic Flight
PI: Maninder Grover, Air Force Research Laboratory / University of Dayton Research Institute
HOURS: ALCF: 1,000,000 Node-Hours
High-Speed Turbulence with Shocks Over Non-Adiabatic and Flexible Walls
PI: Johan Larsson, University of Maryland
HOURS: ALCF: 1,750,000 Node-Hours
Online Machine Learning for Large-Scale Turbulent Simulations]
PI: Kenneth Jansen, University of Colorado Boulder
HOURS: ALCF: 1,200,000 Node-Hours
MATERIALS SCIENCE
Large-Scale Simulations of Light-Activated Matter
PI: Giulia Galli, University of Chicago and Argonne National Laboratory
HOURS: ALCF: 600,000 Node-Hours, OLCF: 290,000 Node-Hours
Predicting Ion Transport Kinetics at Complex Interfaces for Energy Storage
PI: Brandon Wood, Lawrence Livermore National Laboratory
HOURS: ALCF: 1,120,000 Node-Hours
Towards Predictive Calculations of Functional and Quantum Materials
PI: Paul Kent, Oak Ridge National Laboratory
HOURS: ALCF: 1,000,000 Node-Hours, OLCF: 430,000 Node-Hours
Ultrafast Control of Functional Materials
PI: Priya Vashishta, University of Southern California
HOURS: ALCF: 1,700,000 Node-Hours
PHYSICS
Ab-initio Nuclear Structure and Nuclear Reactions
PI: Gaute Hagen, Oak Ridge National Laboratory
HOURS: ALCF: 1,500,000 Node-Hours, OLCF: 590,000 Node-Hours
Approaching Exascale Models of Astrophysical Explosions
PI: Michael Zingale, Stony Brook University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 590,000 Node-Hours
Electron Kinetic Plasma Physics of Black Hole Accretion Flows
PI: Dmitri Uzdensky, University of Colorado
HOURS: ALCF: 2,000,000 Node-Hours
First-Principles Simulations of Black Hole Accretion Flows and Coronae
PI: Luca Comisso, Columbia University
HOURS: ALCF: 1,000,000 Node-Hours
High-Fidelity Gyrokinetic Simulation of Tokamak and ITER Edge Physics
PI: Choongseock Chang, Princeton Plasma Physics Laboratory
HOURS: ALCF: 1,440,000 Node-Hours
Internal Structure of Strong Interaction Nambu-Goldstone Bosons
PI: Yong Zhao, Argonne National Laboratory
HOURS: ALCF: 200,000 Node-Hours
Next-Generation 3D Core-Collapse Supernova
PI: Adam Burrows, Princeton University
HOURS: ALCF: 1,850,000 Node-Hours
ALCC 2022–2023
BIOLOGICAL SCIENCES
Probabilistic Comparative Modeling of Colorectal Cancer Screening Strategies
PI: Jonathan Ozik, Argonne National Laboratory
HOURS: ALCF: 283,000 Node-Hours
COMPUTER SCIENCE
A Multiscale Surrogate Model for Fracture Evolution Using DeepONet
PI: George Karniadakis, Brown University
HOURS: ALCF: 50,000 Node-Hours, OLCF: 40,000 Node-Hours, NERSC: 60,000 Node-Hours
CHEMISTRY
Microscopic Insight Into Transport Properties of Li-Battery Electrolytes
PI: Wei Jiang, Argonne National Laboratory
HOURS: ALCF: 500,000 Node-Hours
EARTH SCIENCE
A Climate Model Ensemble for Understanding Future Changes to Extreme Weather
PI: Paul Ullrich, University of California
HOURS: ALCF: 900,000 Node-Hours, NERSC: 300,000 Node-Hours
ENERGY TECHNOLOGIES
High-Fidelity CFD Simulations Supporting the Needs of Industry and the DOE
PI: Dillon Shaver, Argonne National Laboratory
HOURS: ALCF: 400,000 Node-Hours, OLCF: 400,000 Node-Hours, NERSC: 100,000 Node-Hours
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
HOURS: ALCF: 500,000 Node-Hours
Modeling Operating Conditions in the US East Coast Offshore Wind Energy Lease Areas
PI: Sara Pryor, Cornell University
HOURS: ALCF: 142,000 Node-Hours
Predictive Simulations of Inertial Confinement Fusion Ablator Materials
PI: Ivan Oleynik, University of South Florida
HOURS: ALCF: 150,000 Node-Hours
ENGINEERING
HFIR DNS Simulation
PI: Emilian Popov, Oak Ridge National Laboratory
HOURS: ALCF: 224,000 Node-Hours
MATERIALS SCIENCE
Computational Design of Novel Semiconductors for Power and Energy
PI: Feliciano Giustino, University of Texas
HOURS: ALCF: 883,000 Node-Hours
PHYSICS
Cosmological Hydro Simulations to Explore the High and Low-Redshift Universe
PI: Zarija Lukić, Lawrence Berkeley National Laboratory
HOURS: ALCF: 100,000 Node-Hours, OLCF: 50,000 Node-Hours, NERSC: 50,000 Node-Hours
Energy Partition and Particle Acceleration in Laboratory Magnetized Shocks
PI: Frederico Fiuza, SLAC National Accelerator Laboratory
HOURS: ALCF: 860,000 Node-Hours
High Precision Hadronic Vacuum Polarization Contribution to the Muon Anomalous Magnetic Moment Using Highly Improved Staggered Quarks
PI: Steven Gottlieb, Indiana University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 1,000,000 Node-Hours, NERSC: 100,000 Node-Hours
Particle-in-Cell Simulations of Beam-Driven, Field-Reversed Configuration Plasmas
PI: Jaeyoung Park, TAE Technologies, Inc.
HOURS: ALCF: 400,000 Node-Hours
Short Range Correlations from a Quantum Monte Carlo Perspective
PI: Noemi Rocco, Fermi National Accelerator Laboratory/ HOURS: ALCF: 730,000 Node-Hours
The Spectrum and Structure of Hadrons
PI: Robert Edwards, Jefferson Laboratory/ HOURS: ALCF: 300,000 Node-Hours
ALCC 2021–2022
BIOLOGICAL SCIENCES
Probabilistic Comparative Modeling of Colorectal Cancer Screening Strategies
PI: Jonathan Ozik, Argonne National Laboratory
HOURS: ALCF: 160,000 Node-Hours
CHEMISTRY
Microscopic Insight Into Transport Properties of Li-Battery Electrolytes
PI: Wei Jiang, Argonne National Laboratory
HOURS: ALCF: 1,032,000 Node-Hours
Multimodal Imaging with Intense X-ray Pulses
PI: Phay Ho, Argonne National Laboratory
HOURS: ALCF: 316,000 Node-Hours
EARTH SCIENCE
Advancing Multi-Year to Decadal Climate Prediction with High-Resolution E3SM and CESM
PI: Ben Kirtman, University of Miami
HOURS: ALCF: 1,000,000 Node-Hours
Improving the Representation of Mesoscale Convective Systems in Weather and Climate
PI: Andreas Prein, National Center for Atmospheric Research
HOURS: ALCF: 372,000 Node-Hours
Multi-Decadal, Climate-Scale Convection-Resolving Simulations for North America
PI: V. Rao Kotamarthi, Argonne National Laboratory
HOURS: ALCF: 300,000 Node-Hours
Multi-Scale Multi-Physics Ensemble Simulations for Aerosol-Cloud Interactions
PI: Po-Lun Ma, Pacific Northwest National Laboratory
HOURS: ALCF: 400,000 Node-Hours
ENERGY TECHNOLOGIES
Cavitation Dynamics in the Spallation Neutron Source Target
PI: Eric Johnsen, University of Michigan
HOURS: ALCF: 108,000 Node-Hours, OLCF: 4,000 Node-Hours
High-Fidelity CFD Simulations Supporting the Needs of Industry and the DOE
PI: Dillon Shaver, Argonne National Laboratory
HOURS: ALCF: 550,000 Node-Hours, OLCF: 80,000 Node-Hours
High-Fidelity Physics Simulations for DOE and Industry Fast Spectrum Nuclear Reactor Systems
PI: Emily Shemon, Argonne National Laboratory
HOURS: ALCF: 880,000 Node-Hours
High-Fidelity Simulation of Flow and Heat Transfer Behavior to Support Conversion of Research Reactors with Involute Shaped Fuel Elements to Low Enriched Uranium
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 500,000 Node-Hours
ENGINEERING
Multiscale Bubble Breakup and Gas Transfer in Turbulent Oceanic Environments
PI: Parviz Moin, Stanford University
HOURS: ALCF: 650,000 Node-Hours, NERSC: 500,000 Node-Hours
MATERIALS SCIENCE
Inverse Design of Multicomponent Oxide Catalysts with Generative Models and DFT
PI: Rafael Gomez-Bombarelli, Massachusetts Institute of Technology
HOURS: ALCF: 400,000 Node-Hours, OLCF: 50,000 Node-Hours, NERSC: 200,000 Node-Hours
Modeling of Polymeric Materials for Energy Storage Across Scales
PI: Juan de Pablo, University of Chicago
HOURS: ALCF: 100,000 Node-Hours
Response Functions of LaNiO2: Insights into High-Temperature Superconductivity
PI: Gabriel Kotliar, Rutgers University
HOURS: ALCF: 115,000 Node-Hours
PHYSICS
AI/Deep Learning Prediction & Real-Time Control for Fusion Energy Systems
PI: William Tang, Princeton University
HOURS: ALCF: 45,000 Node-Hours
LBNF - PIP-II Optimization Studies for Megawatt 120-GeV Beams on Target
PI: Igor Rakhno, Fermi National Accelerator Laboratory
HOURS: ALCF: 450,000 Node-Hours
Quantum Monte Carlo Calculations of Nuclei Up to 16O and Neutron Matter
PI: Alessandro Lovato, Argonne National Laboratory
HOURS: ALCF: 632,000 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
ALCF DATA SCIENCE PROGRAM
Autonomous Molecular Design for Redox Flow Batteries
PI: Logan Ward, Argonne National Laboratory
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
DIRECTOR’S DISCRETIONARY
The following list provides a sampling of the many Director’s Discretionary projects at the ALCF.
BIOLOGICAL SCIENCES
Combining Physics-Based Analysis with AI to Accelerate COVID-19 Drug Discovery
PI: Tom Brettin and Hyunseung Yoo, Argonne National Laboratory
Large Ensemble Model of Single-Cell 3D Genome Structures
PI: Jie Liang, University of Illinois at Chicago
Modeling the Coronavirus
PI: Zhangli Peng, University of Illinois at Chicago
Non-Synaptic Communication and Axonal Remodeling After Exposure to Cocaine
PI: Bobby Kasthuri, Argonne National Laboratory
Observing the SARS-CoV-2 Replication-Transcription Machinery in Action
PI: Arvind Ramanathan, Argonne National Laboratory
Targeting Intrinsically Disordered Proteins Using Artificial Intelligence Driven Molecular Simulations
PI: Arvind Ramanathan, Argonne National Laboratory
CHEMISTRY
Adsorptive CO2 Removal from Dilute Sources
PI: John Low, Argonne National Laboratory
Massively Parallel Electronic Stopping Simulations of High Energy Particles in Solvated DNA
PI: Yosuke Kanai, University of North Carolina at Chapel Hill
Multimodal Imaging with Intense X-ray Pulses
PI: Phay Ho, Argonne National Laboratory
Structure Elucidation for Nuclear Magnetic Resonance via Structured Prediction
PI: Eric Michael Jonas, University of Chicago
COMPUTER SCIENCE
Bridging Data Center AI Systems with Edge Computing for Actionable Information Retrieval
PI: Zhengchun Liu, Argonne National Laboratory
Training of Language Models on Large Quantities of Scientific Text
PI: Ian Foster, Argonne National Laboratory
Unsupervised Analysis of Satellite Cloud Imagery
PI: Ian Foster, Argonne National Laboratory
MATERIALS SCIENCE
BraggNN: Fast X-ray Bragg Peak Analysis Using Deep Learning
PI: Zhengchun Liu, Argonne National Laboratory
Data-Driven Molecular Engineering of Solar-Powered Windows
PI: Jacqueline Cole, University of Cambridge
Materials Informatics Study of Two-Dimensional Magnetic Materials and Their Heterostructures
PI: Trevor David Rhone, Harvard University
Next-Generation Nonwoven Materials Manufacturing
PI: Ian Foster, Argonne National Laboratory
Structure and Properties of Grain Boundaries in Materials for Energy Applications
PI: Wissam A Saidi, University of Pittsburgh
PHYSICS
Deterministic Machine Learning for Latency-Critical Control Systems
PI: Kyle Felker, Argonne National Laboratory; William Tang, Princeton Plasma Physics Laboratory
Model Quality Breakthrough for Cosmic Background Removal
PI: Corey Adams, Argonne National Laboratory
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