arXiv:2511.17300cs.CV2025-11AAAI被引 3

MolSight提升化学结构图像识别准确率,尤其擅长立体化学信息解析。

MolSight: Optical Chemical Structure Recognition with SMILES Pretraining, Multi-Granularity Learning and Reinforcement Learning

  • 分三阶段训练:预训练、多粒度微调、强化学习优化
  • 在立体化学识别上表现领先,小参数模型仍具高精度
  • 适合药物发现与化学数据挖掘场景

光学化学结构识别(OCSR)在现代化学信息学中至关重要,可将科学文献、专利和教材中的化学结构图像自动转换为机器可读的分子表示,支撑大规模化学数据挖掘、药物研发流程及相关领域大语言模型应用。然而,现有系统在识别立体化学信息时面临挑战,因立体异构体的视觉差异细微,如楔形键、虚线键、环构象和空间排列等。为此,我们提出MolSight,一种三阶段训练框架:第一阶段在大规模但有噪声的数据集上进行预训练,赋予模型基础图像感知能力;第二阶段使用监督信号更丰富的数据集进行多粒度微调,系统探索辅助任务(如化学键分类与原子定位)对分子式识别的贡献;第三阶段采用强化学习进行后训练,并引入新立体化学结构数据集。令人瞩目的是,即使参数量相对较小,使用群组相对策略优化(GRPO)算法仍能显著提升模型在立体分子识别上的性能。在多个数据集上的广泛实验表明,MolSight在(立体)化学结构光学识别任务上达到当前最优水平。

原文摘要 · Abstract (English)

Optical Chemical Structure Recognition (OCSR) plays a pivotal role in modern chemical informatics, enabling the automated conversion of chemical structure images from scientific literature, patents, and educational materials into machine-readable molecular representations. This capability is essential for large-scale chemical data mining, drug discovery pipelines, and Large Language Model (LLM) applications in related domains. However, existing OCSR systems face significant challenges in accurately recognizing stereochemical information due to the subtle visual cues that distinguish stereoisomers, such as wedge and dash bonds, ring conformations, and spatial arrangements. To address these challenges, we propose MolSight, a comprehensive learning framework for OCSR that employs a three-stage training paradigm. In the first stage, we conduct pre-training on large-scale but noisy datasets to endow the model with fundamental perception capabilities for chemical structure images. In the second stage, we perform multi-granularity fine-tuning using datasets with richer supervisory signals, systematically exploring how auxiliary tasks-specifically chemical bond classification and atom localization-contribute to molecular formula recognition. Finally, we employ reinforcement learning for post-training optimization and introduce a novel stereochemical structure dataset. Remarkably, we find that even with MolSight's relatively compact parameter size, the Group Relative Policy Optimization (GRPO) algorithm can further enhance the model's performance on stereomolecular. Through extensive experiments across diverse datasets, our results demonstrate that MolSight achieves state-of-the-art performance in (stereo)chemical optical structure recognition.

化学识别立体化学强化学习

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