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Thermosetting polymers comprise a wide variety of monomer constituents and polymerization chemistries that in principle provide the degrees of freedom necessary to tailor these materials to a broad range of applications, from structural composites, coatings and barrier materials, ballistic shielding, and even solid rocket fuels. In this talk, I will trace my group's history in using molecular dynamics simulations to investigate conceptual links among molecular architectures, intermolecular interactions, and network structures and how they determine themomechanical properties of polymerized materials that these applications demand. Highlights in this history include the discovery of the links between crosslink arrangements and protovoid-based toughening; toughening using partially reacted substructures; long-time-scale material response through time-temperature superposition; and rationalizing improvements over petrochemically derived monomers using novel bio-based subunits. A consistent theme will be demonstration of how close collaboration with experimental groups allows for simulation predictions to be tested. I will conclude with a presentation of our group's software package, HTPolyNet, that represents the first open-source, end-to-end generator of all-atom models of network-polymerized monomer mixtures based only on monomer structures, which should accelerate the community's use of MD simulation to investigate thermosetting polymers.