测试6种工具在图像退化下的化学结构识别能力,发现各有优劣。
Exploring the Role of Artificial Intelligence and Machine Learning in Process Optimization for Chemical Industry
- 构建含压缩、噪声等退化类型的化学结构图像数据集
- MolScribe在高压缩下表现最佳(99%时55.8%准确率)
- 不同工具对特定退化敏感度差异大,指导未来工具优化
光学化学结构识别(OCSR)旨在将化学结构图像转换为机器可读格式,以高效存储和查询化学数据库。尽管已有多种OCSR技术,但其在不同图像退化场景下的性能仍不清楚。本文提出一个系统性受损的化学结构图像新数据集,包含压缩、噪声、畸变和黑色遮挡等退化类型。对公开可用的OCSR工具在此数据集上进行测试,评估其鲁棒性。结果表明性能差异显著:MolScribe在重压缩下表现最优(99%压缩率时达55.8%),在无损图像中识别率最高(94.6%);MolVec在噪声和黑遮挡下表现优异(40%噪声下86.8%);但在极端畸变下下降至70%以下;Decimer对噪声和遮挡敏感,识别率低于30%;Imago基线准确率最低,仅73.6%。本研究为OCSR工具在退化图像中的表现提供了新评估,为未来工具开发提供重要参考。
原文摘要 · Abstract (English)
The crucial field of Optical Chemical Structure Recognition (OCSR) aims to transform chemical structure photographs into machine-readable formats so that chemical databases may be efficiently stored and queried. Although a number of OCSR technologies have been created, little is known about how well they work in different picture deterioration scenarios. In this work, a new dataset of chemically structured images that have been systematically harmed graphically by compression, noise, distortion, and black overlays is presented. On these subsets, publicly accessible OCSR tools were thoroughly tested to determine how resilient they were to unfavorable circumstances. The outcomes show notable performance variation, underscoring each tool's advantages and disadvantages. Interestingly, MolScribe performed best under heavy compression (55.8% at 99%) and had the highest identification rate on undamaged photos (94.6%). MolVec performed exceptionally well against noise and black overlay (86.8% at 40%), although it declined under extreme distortion (<70%). With recognition rates below 30%, Decimer demonstrated strong sensitivity to noise and black overlay, but Imago had the lowest baseline accuracy (73.6%). The creative assessment of this study offers important new information about how well the OCSR tool performs when images deteriorate, as well as useful standards for tool development in the future.
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