One Step Retro Failure Mode

This repository contains code and scripts for analyzing and quantifying failure modes of one-step retrosynthesis models, as described in the publication below. Please refer to the paper for detailed methodology and results.

One Step Retro Failure Mode GitHub

Publications

Tran, S. B.; Roh, J.; Coley, C. W. Quantifying the Failure Modes of Current One-Step Retrosynthesis Models. Chem. Sci. 2026, 17, https://doi.org/10.1039/d6sc01323f