Proposes an end-to-end architecture replacing standard CNN backbones with Swin Transformer to capture global image context. Introduces Multi-label Focal Loss to handle severe token imbalance in chemical datasets.
This paper presents a two-stage deep learning pipeline to extract chemical structures from documents and convert them to SMILES strings. By training on large-scale synthetic data, the method overcomes the brittleness of rule-based systems and demonstrates high accuracy even on low-resolution and noisy input images.
A 2019 format specification introducing two complementary standards for chemical mixtures. Mixfile provides comprehensive mixture descriptions and MInChI provides compact canonical identifiers. This addresses the long-standing lack of standardized machine-readable formats for multi-component chemical systems.
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.
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.
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.
ZINC-22 is a multi-billion-scale public database containing over 37 billion make-on-demand molecules. It utilizes distributed infrastructure and specialized search algorithms to support modern ultra-large virtual screening campaigns.
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.
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.
GDB-11 contains 26.4 million systematically generated small organic molecules with up to 11 atoms, establishing the methodology for exploring drug-like chemical space computationally.
GDB-13 contains nearly 1 billion systematically generated small organic molecules with up to 13 atoms, achieving billion-scale chemical space exploration while maintaining drug-like properties.
GDB-17 contains 166.4 billion systematically generated small organic molecules with up to 17 atoms. It represents the most comprehensive exploration of drug-relevant chemical space achieved through computational enumeration.