Meeting Notes 06-26-2023

Minutes of SBI-FAIR June 26, 2023, Meeting

**Present: **Geoffrey Fox, Gregor von Laszewski, Przemek Porebski, Kamil Iskra, Xiaodong Yu, Baixi Sun. Vikram Jadhao, Piotr Luszczek, Shantenu Jha, Margaret Lentz

Virginia

• This was presented by Geoffrey
• He described work on new surrogates, including LHC Calorimeter, Epidemiology, Extended virtual tissue, and Earthquake
• He described work on the repository and SABATH
• This involved two existing AI models CloudMask and OSMIBench
• Shantenu Jha asked about the number of inferences per second.
  • From MLCommons Science Working minutes, we find for OSMIBench
  • On Summit, with 6 GPUs per node, one uses 6 instances of TensorFlow server per node. One uses batch sizes like 250K with a goal of a billion inferences per second

Argonne

• Continue to work on Second-order Optimization Framework for Deep Neural Networks with Communication Reduction
• Baixi Sun presented the details
• He introduced quantization to lower precision QSGD which gives encouraging results, although In one case quantization method failed in the eigenvalue stage
• We removed Rick Stevens from the Google Group
• Geoffrey mentioned his ongoing work on improving shuffling using Arrow vector format; he will share the paper when ready

Indiana

• Vikram gave the presentation without slides
• Continuing study of needed training set for the Ions confinement surrogate Probing Accuracy-Speedup Tradeoff in Machine Learning Surrogates for Molecular Dynamics Simulations | Journal of Chemical Theory and Computation
• New dataset to explore soft labels reflecting computational uncertainty to reduce errors

Rutgers

• Shantenu presented
• Nice paper on surrogate classes with Wes Brewer, who works with Geoffrey on OSMIBench
• Mini-apps for each of the 6 motifs that need FAIR metadata
  • 5 motifs use surrogates; one generates them
• He described an interesting workshop on molecular simulations
• He noted that Aurora training trillion parameter foundation model for science
• LLMs need 10 power 8 exaflops: Need to optimize!
• Vikram noted SIMULATION INTELLIGENCE: TOWARDS A NEW GENERATION OF SCIENTIFIC METHODS

Tennessee

• Piotr presented slides
• CosmoFlow on 8 GPUs is running well
• He introduced the MiniWeatherML mini-app
  • CUDA-aware pointers must be explicitly specified in the FAIR schema
  • Test in PETSc leaves threaded MPI in an invalid state
  • Alternative MPIX query interface varies between MPI implementations
  • GPU Direct copy support is optional
• SABATH system is moving ahead with a focus on adding MPI support
• Piotr is now the PI of this project at UTK. We removed Cade Brown, Jack Dongarra, and Deborah Penchof from the Google Group