CNNs. The organic, polar aprotic cosolvents modeled in this study are dioxane (DIO), γ-valerolactone (GVL), tetrahydrofuran (THF), dimethyl sulfoxide (DMSO), acetonitrile (ACN), and acetone (ACE). Biomass-derived reactants modeled in this study are ethyl tert-butyl ether (ETBE), tert-butanol (TBA), cellobiose (CEL), glucose (GLU), levoglucosan (LGA), 1,2-propanediol (PDO), fructose (FRU), and xylitol (XYL); further details about the dataset can be found in the supporting information and work of Chew and co-workers. We again represent the MD simulation data as both graphs and manifolds and assess whether topological descriptors alone can predict solvent-mediated reaction rates (Figure ). We propose this method of analysis because there is an established history of water enriched structures playing an important role in understanding and predicting reactiv-ity. These structures can be quantified through the EC and EC filtrations and used directly in prediction. The simulations contain a single reactant molecule centered in a 4 nm 3 cube surrounded by water and cosolvent in specified weight percentages. We subsample the 2 ns simulations in sets of 200 picoseconds (i.e. 20 frames) and produce both graph (hydrogen bonding) and manifold (water density) representations. To understand the topology of the hydrogen bonding networks in the simulations, we consider the EC for the water-water hydrogen bonding network χ(G ww ), the cosolvent-reactant hydrogen bonding network χ(G cr ), and the water-reactant hydrogen bonding network χ(G wr ).