1 Department of Chemistry, Washington State University, Pullman, Washington 99163, United States.
2 Department of Mathematics, Colorado State University, Fort Collins, Colorado 80523, United States.
3 Departments of Chemistry, Chemical and Biomolecular Engineering, and Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, United States.
4 Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
5 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
6 Department of Chemical and Biomolecular Engineering, Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, South Carolina 29670, United States.
7 Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, United States.
8 Halıcıŏglu Data Science Institute, University of California, San Diego, La Jolla, California 92093, United States.
9 Mathematics and Computer Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
10 Computer Science and Engineering Department, University of Connecticut, Storrs, Connecticut 06269-4155, United States.
A roadmap is developed that integrates simulation methodology and data science methods to target new theories that traverse the multiple length- and time-scale features of many-body phenomena.