Retro-fallback: retrosynthetic planning in an uncertain world

arXiv:2310.09270v2 Announce Type: replace-cross
Abstract: Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g. shortest, lowest-cost), these works generally overlook the fact that we have imperfect knowledge of the space of possible reactions, meaning plans created by algorithms may not work in a laboratory. In this paper we propose a novel formulation of …

abstract algorithms arxiv cost cs.ai cs.lg metrics molecules planning series solutions type uncertain world