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DTSTART;TZID=America/New_York:20241120T103000
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UID:submissions.supercomputing.org_SC24_sess497@linklings.com
SUMMARY:ACM Gordon Bell Finalists Presentations 2
DESCRIPTION:MProt-DPO: Breaking the ExaFLOPS Barrier for Multimodal Protei
 n Design Workflows with Direct Preference Optimization\n\nWe present a sca
 lable, end-to-end workflow for protein design. By augmenting protein seque
 nces with natural language descriptions of biochemical properties, we trai
 n generative models to preferentially align with protein fitness landscape
 s. Through complex experimental- and simulation-based observat...\n\n\nGau
 tham Dharuman (Argonne National Laboratory (ANL)); Kyle Hippe and Alexande
 r Brace (Argonne National Laboratory (ANL), University of Chicago); Sam Fo
 reman, Väinö Hatanpää, Varuni Sastry, Huihuo Zheng, Logan Ward, Archit Vas
 an, Bharat Kale, Carla Mann, and Heng Ma (Argonne National Laboratory (ANL
 )); Yun-Hsuan Cheng (NVIDIA Corporation); Shengchao Liu (University of Cal
 ifornia, Berkeley); Chaowei Xiao (University of Wisconsin-Madison); Koichi
  Yamada (Intel Corporation); Murali Emani (Argonne National Laboratory (AN
 L)); Thomas Gibbs (NVIDIA Corporation); Ian Foster (Argonne National Labor
 atory (ANL)); Rick Stevens (Argonne National Laboratory (ANL), University 
 of Chicago); Anima Anandkumar (California Institute of Technology); Venkat
 ram Vishwanath (Argonne National Laboratory (ANL), University of Illinois 
 Chicago); Arvind Ramanathan (Argonne National Laboratory (ANL), University
  of Chicago); Yuliana Zamora (NVIDIA Corporation); Servesh Muralidharan (A
 rgonne National Laboratory (ANL)); and Michael E. Papka (Argonne National 
 Laboratory (ANL), University of Illinois Chicago)\n---------------------\n
 Breaking the Molecular Dynamics Timescale Barrier Using a Wafer-Scale Syst
 em\n\nMolecular dynamics (MD) simulations have transformed our understandi
 ng of the nanoscale, driving breakthroughs in materials science, computati
 onal chemistry, and several other fields, including biophysics and drug de
 sign. Even on exascale supercomputers, however, runtimes are excessive for
  systems a...\n\n\nKylee Santos (Cerebras Systems), Stan Moore (Sandia Nat
 ional Laboratories), Tomas Oppelstrup (Lawrence Livermore National Laborat
 ory (LLNL)), Amirali Sharifian and Ilya Sharapov (Cerebras Systems), Aidan
  Thompson (Sandia National Laboratories), Delyan Z. Kalchev (Cerebras Syst
 ems), Danny Perez (Los Alamos National Laboratory (LANL)), Robert Schreibe
 r (Cerebras Systems), Scott Pakin (Los Alamos National Laboratory (LANL)),
  Edgar A. Leon (Lawrence Livermore National Laboratory (LLNL)), James H. L
 aros III (Sandia National Laboratories), Michael James (Cerebras Systems),
  and Sivasankaran Rajamanickam (Sandia National Laboratories)\n-----------
 ----------\nBreaking the Million-Electron and 1 EFLOP/s Barriers: Biomolec
 ular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials\n\nThe accura
 te simulation of complex biochemical phenomena has historically been hampe
 red by the computational requirements of high-fidelity molecular-modeling 
 techniques. Quantum mechanical methods, such as \emph{ab initio} wave-func
 tion (WF) theory, deliver the desired accuracy, but have impractical...\n\
 n\nRyan Stocks, Jorge Luis Galvez Vallejo, Fiona Yu, Calum Snowdon, and El
 ise Palethorpe (Australian National University); Jakub Kurzak (Advanced Mi
 cro Devices (AMD)); Dmytro Bykov (Oak Ridge National Laboratory (ORNL)); a
 nd Giuseppe M. J. Barca (University of Melbourne, Australia; QDX Technolog
 ies)\n\nRegistration Category: Tech Program Reg Pass\n\nSession Chair: Ama
 nda Randles (Duke University)
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