用分治法简化分子结构识别,提升模型准确率
RFL: Simplifying Chemical Structure Recognition with Ring-Free Language
- 提出环无关语言RFL,分层描述分子结构
- 在印刷与手写场景下均超越现有方法
- 适合需要高精度化学结构识别的科研人员
光学化学结构识别旨在将化学结构图像转换为对应的标记序列。然而,分子复杂的二维结构,尤其是含环和多分支的情况,使当前端到端方法难以直接学习一维标记。为此,我们提出一种新的环无关语言(RFL),采用分治策略以层级形式描述化学结构。RFL能将复杂分子分解为多个部分,保证唯一性与简洁性,同时提升可读性,显著降低识别模型的学习难度。基于RFL,我们设计通用分子骨架解码器(MSD),包含逐步预测分子骨架与独立环的骨架生成模块,以及预测分支信息的分类模块。实验表明,所提RFL与MSD可适配多种主流方法,在印刷与手写场景下均优于当前最先进方法。代码已公开于https://github.com/JingMog/RFL-MSD。
原文摘要 · Abstract (English)
The primary objective of Optical Chemical Structure Recognition is to identify chemical structure images into corresponding markup sequences. However, the complex two-dimensional structures of molecules, particularly those with rings and multiple branches, present significant challenges for current end-to-end methods to learn one-dimensional markup directly. To overcome this limitation, we propose a novel Ring-Free Language (RFL), which utilizes a divide-and-conquer strategy to describe chemical structures in a hierarchical form. RFL allows complex molecular structures to be decomposed into multiple parts, ensuring both uniqueness and conciseness while enhancing readability. This approach significantly reduces the learning difficulty for recognition models. Leveraging RFL, we propose a universal Molecular Skeleton Decoder (MSD), which comprises a skeleton generation module that progressively predicts the molecular skeleton and individual rings, along with a branch classification module for predicting branch information. Experimental results demonstrate that the proposed RFL and MSD can be applied to various mainstream methods, achieving superior performance compared to state-of-the-art approaches in both printed and handwritten scenarios. The code is available at https://github.com/JingMog/RFL-MSD.
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