Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis
This addresses the challenge of evaluating retrosynthesis routes for chemists and researchers, but it is incremental as it adapts an existing metric to a new domain.
The paper tackled the problem of quantifying the plausibility of retrosynthesis routes by introducing Retro-BLEU, a metric adapted from BLEU, and showed it effectively differentiates between plausible and implausible routes when applied to state-of-the-art algorithms.
Computer-assisted methods have emerged as valuable tools for retrosynthesis analysis. However, quantifying the plausibility of generated retrosynthesis routes remains a challenging task. We introduce Retro-BLEU, a statistical metric adapted from the well-established BLEU score in machine translation, to evaluate the plausibility of retrosynthesis routes based on reaction template sequences analysis. We demonstrate the effectiveness of Retro-BLEU by applying it to a diverse set of retrosynthesis routes generated by state-of-the-art algorithms and compare the performance with other evaluation metrics. The results show that Retro-BLEU is capable of differentiating between plausible and implausible routes. Furthermore, we provide insights into the strengths and weaknesses of Retro-BLEU, paving the way for future developments and improvements in this field.