Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis

• URL: http://arxiv.org/abs/2311.06304v1
• Date: Wed, 8 Nov 2023 04:54:09 GMT
• Title: Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis
• Authors: Junren Li, Lei Fang and Jian-Guang Lou
• Abstract summary: We introduce Retro-BLEU, a metric adapted from the well-established BLEU score in machine translation, to evaluate the plausibility of retrosynthesis routes. We demonstrate the effectiveness of Retro-BLEU by applying it to a diverse set of retrosynthesis routes generated by state-of-the-art algorithms.
• Score: 34.41898327432291
• License: http://creativecommons.org/licenses/by-sa/4.0/
• Abstract: 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.

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