This paper presents OSRA, the first open-source utility for converting graphical chemical structures from documents into machine-readable formats (SMILES/SD). It outlines a pipeline combining existing image processing tools (ImageMagick, Potrace, GOCR) with custom heuristics for bond and atom detection, establishing a foundation for accessible chemical information extraction.
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 comprehensive 2020 analysis of the tautomerism problem in chemical databases, introducing 86 new tautomeric transformation rules and proposing algorithmic improvements for InChI V2 to recognize when different molecular representations are the same molecule in different tautomeric states.
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%).
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.
MARCEL provides a comprehensive benchmark for molecular representation learning with 722K+ conformers across four diverse subsets (Drugs-75K, Kraken, EE, BDE), enabling evaluation of conformer ensemble methods for property prediction in drug discovery and catalysis.
A two-dimensional analytical potential energy surface introduced in 1979 that has become the gold standard for testing optimization algorithms, featuring three minima and challenging transition pathways that mirror real chemical reaction landscapes.
A foundational 1931 paper that derives exact mathematical laws for counting alkane structural isomers through recursive formulas, correcting historical errors and establishing validated benchmark counts up to C₄₀.
GEOM contains 450k+ molecules with 37M+ conformations, featuring energy annotations from semi-empirical (GFN2-xTB) and DFT methods for property prediction and molecular generation research.
Step-by-step implementation of the classic Müller-Brown potential in PyTorch, with performance comparisons between analytical and automatic differentiation approaches for molecular dynamics and machine learning applications.
A computational social science project that engineered a custom extraction engine to build a 47,000+ bill knowledge graph from Congress.gov (115th-117th Congresses), creating a novel legislative graph with co-sponsorship networks and establishing an 87% accuracy benchmark for policy area classification now available on Hugging Face.