arXiv:2604.23546cs.CVcs.AI2026-04

用闭环训练提升分子图像识别准确率,减少错误累积。

COMO: Closed-Loop Optical Molecule Recognition with Minimum Risk Training

论文配图:COMO: Closed-Loop Optical Molecule Recognition with Minimum Risk Training
图 1 · 摘自论文原文
  • 采用闭环自迭代采样优化分子级目标,缓解预测偏差。
  • 在10个基准上优于现有方法,少数据训练仍表现优异。
  • 不依赖特定模型结构,适合各类端到端识别系统。

光学化学结构识别(OCSR)将分子图像转换为可机器读取的表示形式(如SMILES字符串或分子图),但在真实文档中仍面临结构多样性、简写习惯和视觉噪声等挑战。现有基于深度学习的方法多采用教师强制与词元级最大似然估计(MLE)训练,导致暴露偏差——训练时使用真值前缀,推理时却需依赖自身预测。此外,词元级MLE难以优化分子层面的评价指标,如化学有效性与结构相似性。本文提出最小风险训练(MRT)用于OCSR,构建闭环保留框架COMO,通过迭代采样与评估模型自身预测,直接优化分子级非可微目标,有效缓解暴露偏差。在包含合成及专利与文献中真实化学图示的10个基准上实验表明,COMO显著优于现有规则与学习方法,且在较少训练数据下仍具优势。消融实验显示MRT具有架构无关性,具备广泛应用于端到端OCSR系统的潜力。

原文摘要 · Abstract (English)

Optical chemical structure recognition (OCSR) translates molecular images into machine-readable representations like SMILES strings or molecular graphs, but remains challenging in real-world documents due to inexhaustible variations in chemical structures, shorthand conventions, and visual noise. Most existing deep-learning-based approaches rely on teacher forcing with token-level Maximum Likelihood Estimation (MLE). This training paradigm suffers from exposure bias, as models are trained under ground-truth prefixes but must condition on their own previous predictions during inference. Moreover, token-level MLE objectives hinder the optimization towards molecular-level evaluation criteria such as chemical validity and structural similarity. Here we introduce Minimum Risk Training (MRT) to OCSR and propose COMO (Closed-loop Optical Molecule recOgnition), a closed-loop framework that mitigates exposure bias by directly optimizing over molecule-level, non-differentiable objectives, by iteratively sampling and evaluating the model's own predictions. Experiments on ten benchmarks including synthetic and real-world chemical diagrams from patent and scientific literature demonstrate that COMO substantially outperforms existing rule-based and learning-based methods with less training data. Ablation studies further show that MRT is architecture-agnostic, demonstrating its potential for broad application to end-to-end OCSR systems.

分子识别闭环训练最小风险OCSR

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