Computational Chemistry

GTR-CoT: Graph Traversal as Visual Chain of Thought for Molecular Structure Recognition

GTR-CoT uses graph traversal chain-of-thought reasoning to improve optical chemical structure recognition....

Computational Chemistry

MolRec: Chemical Structure Recognition at CLEF 2012

MolRec achieves 95%+ accuracy on simple structures but struggles with complex diagrams, revealing rule-based OCSR …...

Computational Chemistry

MolRec: Performance Analysis at TREC 2011 Chemical Track

MolRec achieves 95% accuracy on 1000 molecular diagrams at TREC 2011 with detailed failure analysis....

Computational Chemistry

SubGrapher: Visual Fingerprinting of Chemical Structures

SubGrapher creates molecular fingerprints from images via functional group segmentation, enabling retrieval without full …...

Computational Chemistry

αExtractor: Automatic Chemical Information Extraction from Biomedical Literature

αExtractor uses ResNet-Transformer to extract chemical structures from literature images, including noisy and hand-drawn …...

Computational Chemistry

ChemInfty: Robust Segmentation and Recognition of Chemical Structures in Low-Quality Patent Images

Fujiyoshi et al.'s segment-based approach for recognizing chemical structures in challenging Japanese patent images with …...

Computational Chemistry

Img2Mol: Accurate SMILES Recognition from Molecular Graphical Depictions

Clevert et al.'s two-stage CNN approach for converting molecular images to SMILES using CDDD embeddings and extensive …...

Computational Chemistry

MolNexTR: A Generalized Deep Learning Model for Molecular Image Recognition

Chen et al.'s dual-stream encoder approach for robust molecular structure recognition from diverse real-world images …...

Computational Chemistry

OSRA: Optical Structure Recognition for Chemical Information Extraction

Filippov & Nicklaus's open-source rule-based system for converting molecular structure images into machine-readable …...

Computational Chemistry

MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild

MolParser converts molecular images from scientific documents to machine-readable formats using E-SMILES....

Computational Chemistry

IMG2SMI: Translating Molecular Structure Images to SMILES

Campos & Ji's method for converting 2D molecular images to SMILES strings using Transformers and SELFIES representation....