Reaction Templates as a constraint in Program Synthesis of Chemical Reaction Networks

Abstract

Recovery of full Chemical Reaction Networks from an incomplete (partially observable) problem is an extensive and combinatorial expensive process. This work investigates some of the possible methods to restrict the overall search space of program synthesis and obtain a better rank for the target network, through the use of reaction templates. As such, filter-based network pruning and ranking, as well as reaction size constraint are compared to the existing base synthesizer that this work builds upon, both in terms of search-space and target rank. Additionally, runtime is also considered as a second metric for these experiments. Overall, these methods have obtained some improvements in the small subset of benchmarked networks, but achieving integration of reaction templates into CRN program synthesis still remains an open challenge.