As described in Figure , the workflow uses a message passing-based algorithm to determine unique atomic environments and classical potential parameters needed to describe the system. Molecules are represented as graphs, where each atom is a node whose feature is a one-hot encoding representing the element of the atom and each bond is an edge connecting two nodes. A message passing algorithm is used with a depth of 3 nearest neighbors to further differentiate possible node types. These unique node types are used to enumerate distinct types for higher-order atom interactions (angles, dihedrals, and impropers) based on the unique permutations of atom types contained within each topology. Further explanation of this autonomous topology determination can be found in Supporting Information Section S1.1.