This methodological paper proposes a comprehensive pipeline to digitize chemical structure images. It achieves 97% reconstruction accuracy on benchmarks by combining a topology-preserving vectorizer with a chemical knowledge validation module.
A 2025 Vision-Language Model for OCSR that uses graph traversal chain-of-thought reasoning to handle chemical abbreviations (Ph, Et, etc.) that break existing systems, achieving state-of-the-art performance by training on data where abbreviations are preserved.
Performance evaluation of MolRec at the CLEF 2012 competition reveals a stark performance gap between simple (95%+ accuracy) and complex molecular structures (46-59% accuracy), providing systematic analysis of rule-based OCSR limitations including touching characters, stereochemistry recognition, and four-way junction failures.
Details the MolRec system for converting chemical diagram images into MOL files using vectorization, geometric rules, and graph construction. Achieved 95% accuracy on 1000 TREC 2011 benchmark images with comprehensive failure analysis of limitations.
SubGrapher introduces a visual fingerprinting approach to Optical Chemical Structure Recognition that detects functional groups directly from images, enabling chemical database searches without full structure reconstruction and handling complex patent images including Markush structures.
Discover how OCSR technology bridges the gap between molecular images and machine-readable data, evolving from rule-based systems to modern deep learning models for chemical knowledge extraction.
A 2024 deep learning system for optical chemical structure recognition designed specifically for biomedical literature mining, using ResNet-Transformer architecture to handle challenging conditions including low-resolution images, noise, distortions, and even hand-drawn molecular diagrams from scientific documents.
A 2011 rule-based OCSR system designed specifically for the challenging low-quality images in Japanese patent applications, using segment-based methods to handle pervasive problems like touching characters (22% of images), merged atom labels with bonds (19.5%), and broken lines (8.5%).
MolNexTR combines ConvNext and Vision Transformers to improve molecular image recognition (OCSR), achieving 81-97% accuracy across diverse benchmarks through a unique dual-stream encoder and novel data augmentation strategies.
The MolParser project introduces two key datasets: MolParser-7M, the largest training dataset for Optical Chemical Structure Recognition (OCSR) with 7.7M pairs of images and E-SMILES strings, and WildMol, a new 20k-sample benchmark for evaluating models on challenging real-world data. The training data uniquely combines millions of diverse synthetic molecules with 400,000 manually annotated in-the-wild samples to significantly enhance model robustness.
A 2025 end-to-end OCSR system addressing both technical and data challenges, introducing MolParser-7M (7M+ image-text pairs) and MolDet (YOLO-based detector) for extracting and recognizing molecular structures from real-world documents with diverse quality and styles.
Weiler et al.’s NeurIPS 2018 paper introducing 3D Steerable CNNs that achieve SE(3) equivariance through group representation theory and spherical harmonic convolution kernels, eliminating the need for data augmentation and improving data efficiency for scientific applications with rotational symmetry like molecular and protein structures.