Our objective is to establish a new, multidisciplinary research approach based on deep integration of computation, data informatics, and experimentation for the rapid design and discovery of novel, multimetallic heterogeneous catalysts with exceptional activity, selectivity, and stability in aqueous-phase, biorefining applications. Our central hypothesis is that the discovery and design of such materials require (1) rapid, in silico screening of catalytic materials in aqueous phases, (2) the ability to synthesize, characterize and evaluate catalysts that have and retain well-defined active sites in aqueous media, and (3) systematic procedures for correlation and reconciliation of computational insights with experimental observations.