3 accepted papers
Retrosynthetic planning is a sequential decision-making process of identifying synthetic routes from the available building block materials to reach a desired target molecule. Though existing planning approaches show promisingly high solving rates and low costs, the trivial route cost evaluation via…
Machine learning-assisted retrosynthesis prediction models have been gaining widespread adoption, though their performances oftentimes degrade significantly when deployed in real-world applications embracing out-of-distribution (OOD) molecules or reactions. Despite steady progress on standard benchm…
Retrosynthetic planning occupies a crucial position in synthetic chemistry and, accordingly, drug discovery, which aims to find synthetic pathways of a target molecule through a sequential decision-making process on a set of feasible reactions. While the majority of recent works focus on the predict…