ACED: Accelerated Computational Electrochemical systems Discovery (Proposals Track)
Rachel C Kurchin (CMU); Eric Muckley (Citrine Informatics); Lance Kavalsky (CMU); Vinay Hegde (Citrine Informatics); Dhairya Gandhi (Julia Computing); Xiaoyu Sun (CMU); Matthew Johnson (MIT); Alan Edelman (MIT); James Saal (Citrine Informatics); Christopher V Rackauckas (Massachusetts Institute of Technology); Bryce Meredig (Citrine Informatics); Viral Shah (Julia Computing); Venkat Viswanathan (Carnegie Mellon University)
Abstract
Large-scale electrification is vital to addressing the climate crisis, but many engineering challenges remain to fully electrifying both the chemical industry and transportation. In both of these areas, new electrochemical materials and systems will be critical, but developing these systems currently relies heavily on computationally expensive first-principles simulations as well as human-time-intensive experimental trial and error. We propose to develop an automated workflow that accelerates these computational steps by introducing both automated error handling in generating the first-principles training data as well as physics-informed machine learning surrogates to further reduce computational cost. It will also have the capacity to include automated experiments ``in the loop'' in order to dramatically accelerate the overall materials discovery pipeline.