Meeting Notes 10-21-2021

Minutes of SBI-FAIR October 25 2021 Meeting

Present: Kamil Iskra, Vikram Jadhao, Geoffrey Fox, Deborah Penchoff, Xiaodong Yu, Jack Dongarra, Shantenu Jha, Piotr Luszczek, Baixi Sun, Gregor von Laszewski

Updates

Tennessee

Piotr reported that paper submitted to IPDPS; and metadata (FAIR) work is continuing

Virginia

Geoffrey has summarized 4 possible MLCommons Science Datasets that could be useful for FAIR studies. See recent Argonne preprint

Indiana

Vikram Jadhao described his new surrogate paper [2110.14714] Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels and quoting from abstract “Here, we show that statistical uncertainties associated with the outputs of molecular dynamics simulations can be utilized to train artificial neural networks and design machine learning surrogates with higher accuracy and generalizability. We design soft labels for the simulation outputs by incorporating the uncertainties in the estimated average output quantities and introduce a modified loss function that leverages these soft labels during training to significantly reduce the surrogate prediction error for input systems in the unseen test data. The approach is illustrated with the design of a surrogate for molecular dynamics simulations of confined electrolytes to predict the complex relationship between the input electrolyte attributes and the output ionic structure. The surrogate predictions for the ionic density profiles show excellent agreement with the ground truth results produced using molecular dynamics simulations.”

Rutgers

• Collaboration with Vikram has started
• Classification of surrogates introduced 6 classes and analyzed many new papers
• Gordon Bell submission involved Caltech + DOE Labs + San Diego and used surrogates at multiple levels – it studied how to balance effort between them. The application concerned Delta Covid.

Argonne

Kamil and Xiaodong described the continued work on understanding the performance of distributed training already introduced last month. Baixi gave the presentation . Next month will see a new dataset and new results.

Hyperparameters were tuned for ptychoNN surrogate on Horovod and the Mirrored Strategy.

The current approach is synchronous but will look at asynchronous methods.

We agreed on the next meeting date November 29.