AI for Science Report on the Department of Energy (DOE) Town Halls on Artificial Intelligence (AI) for Science Town Hall Co-Chairs Rick Stevens Associate Laboratory Director, Argonne National Laboratory Jeffrey Nichols Associate Laboratory Director, Oak Ridge National Laboratory Katherine Yelick Associate Laboratory Director, Lawrence Berkeley National Laboratory Department of Energy Contact Barbara Helland Program Manager, Department of Energy Special Assistance Chapter Leads: Argonne National Laboratory Valerie Taylor, Director, Mathematics and Computer Science Division Mihai Anitescu, Prasanna Balaprakash, Pete Beckman, Thomas S. Brettin, Charles E. Catlett, Andrew Chien, Santanu Chaudhuri, Ian Foster, Dogan Gursoy, Salman Habib, Cynthia Jenks, Rao Kotamarthi, Zein-Eddine Meziani, Michael E. Papka, Robert Ross, Stefan Wild Lawrence Berkeley National Laboratory David Brown, Director, Computational Research Division Katerina Antypas, Wes Bethel, Ben Brown, Paolo Calafiura, Wibe de Jong, Sudip Dosanjh, Inder Monga, Peter Nugent, Mary Ann Piette, Prabhat, Brian Quiter, Lavanya Ramakrishnan, John Shalf, Haruko Wainwright, John Wu, Petrus Zwart Oak Ridge National Laboratory Arthur Barney Maccabe, Director, Computer Science and Mathematics Division David Dean, James Hack, Kenneth Herwig, Judith Hill, Forrest M. Hoffman, Teja Kuruganti, Bronson Messer, Nageswara Rao, Arjun Shankar, Bobby G. Sumpter, Georgia Tourassi, John Turner, Jeffrey Vetter, David Womble, Steven Young Lawrence Livermore National Laboratory Ana Kupresanin General Atomics David Humphreys Administrative: Argonne National Laboratory: Silvia Mulligan Lawrence Berkeley National Laboratory: Hellen Cademartori Oak Ridge National Laboratory: Becky Verastegui i Publication: Argonne National Laboratory: Linda Conlin, Kristen Dean, Lorenza Salinas, John W. Schneider, Sonya Soroko Editorial: Argonne National Laboratory: Emily M. Dietrich, Laura Wolf Lawrence Berkeley National Laboratory: Carol Pott Oak Ridge National Laboratory: Scott Jones, Elizabeth Rosenthal ii Contents Executive Summary ...................................................................................................... 1 Introduction: AI for Science ......................................................................................... 5 Materials, Environmental, and Life Sciences ....................................................................... 5 High-Energy, Nuclear, and Plasma Physics ........................................................................ 7 Engineering, Instruments, and Infrastructure....................................................................... 9 Foundations, Software, Data Infrastructure, and Hardware ................................................11 Conclusions .......................................................................................................................14 01. Chemistry, Materials, and Nanoscience .............................................................. 17 1. State of the Art ...............................................................................................................17 2. Major (Grand) Challenges ..............................................................................................18 3. Advances in the Next Decade ........................................................................................21 4. Accelerating Development .............................................................................................23 5. Expected Outcomes .......................................................................................................25 6. References ....................................................................................................................25 02. Earth and Environmental Sciences ..................................................................... 27 1. State of the Art ...............................................................................................................27 2. Major (Grand) Challenges ..............................................................................................28 3. Advances in the Next Decade ........................................................................................31 4. Accelerating Development .............................................................................................31 5. Expected Outcomes .......................................................................................................34 6. References ....................................................................................................................34 03. Biology and Life Sciences .................................................................................... 37 1. State of the Art ...............................................................................................................37 2. Major (Grand) Challenges ..............................................................................................38 3. Advances in the Next Decade ........................................................................................41 4. Accelerating Development .............................................................................................42 5. Expected Outcomes .......................................................................................................43 6. References ....................................................................................................................43 04. High Energy Physics ............................................................................................. 45 1. State of the Art ...............................................................................................................46 2. Major (Grand) Challenges ..............................................................................................47 3. Advances in the Next Decade ........................................................................................50 4. Accelerating Development .............................................................................................51 5. Expected Outcomes .......................................................................................................52 6. References ....................................................................................................................52 05. Nuclear Physics..................................................................................................... 55 1. State of the Art ...............................................................................................................56 2. Major (Grand) Challenges ..............................................................................................58 3. Advances in the Next Decade ........................................................................................61 4. Accelerating Development .............................................................................................62 5. Expected Outcomes .......................................................................................................63 6. References ....................................................................................................................63 iii Contents (Cont.) 06. Fusion .................................................................................................................... 65 1. State of the Art ...............................................................................................................65 2. Major (Grand) Challenges ..............................................................................................66 3. Advances in the Next Decade ........................................................................................69 4. Accelerating Development .............................................................................................70 5. Expected Outcomes .......................................................................................................70 6. References ....................................................................................................................71 07. Engineering and Manufacturing ........................................................................... 73 1. State of the Art ...............................................................................................................73 2. Major (Grand) Challenges ..............................................................................................74 3. Advances in the Next Decade ........................................................................................77 4. Accelerating Development .............................................................................................78 6. References ....................................................................................................................79 08. Smart Energy Infrastructure ................................................................................. 81 1. State of the Art ...............................................................................................................81 2. Major (Grand) Challenges ..............................................................................................83 3. Advances in the Next Decade ........................................................................................85 4. Accelerating Development .............................................................................................86 5. Expected