Computational Chemistry
Handwritten chemical ring recognition neural network architecture

Handwritten Chemical Ring Recognition with NNs

Proposes a specialized Classifier-Recognizer architecture that first categorizes rings by heteroatom (S, N, O) and then identifies the specific ring using optimized grid inputs.

Computational Chemistry

Handwritten Chemical Symbol Recognition Using SVMs

A 2013 paper introducing a hybrid recognition system for handwritten chemical symbols on touch devices. Combines Support Vector Machines (SVM) for classification with elastic matching for geometric verification, achieving 89.7% top-1 accuracy on pen-based input for chemical structure drawing applications.

Computational Chemistry

HMM-based Online Recognition of Chemical Symbols

HMM-based method for recognizing online handwritten chemical symbols using 11-dimensional local features including derivatives, curvature, and linearity. Achieves 89.5% top-1 accuracy and 98.7% top-3 accuracy on a custom dataset of 64 chemical symbols.

Computational Chemistry
Optical chemical structure recognition example

Img2Mol: Accurate SMILES from Molecular Depictions

A 2021 deep learning system using a two-stage approach for OCSR - first encoding images into continuous CDDD embeddings, then decoding to SMILES - with extensive data augmentation handling rotations, distortions, and rendering variations to achieve fast and robust molecular structure recognition.

Computational Chemistry

On-line Handwritten Chemical Expression Recognition

Yang et al. propose a two-level recognition system for handwritten chemical formulas, combining global structural analysis to identify substances with local character recognition using ANNs, achieving ~96% accuracy on a dataset of 1197 expressions.

Computational Chemistry

Online Handwritten Chemical Formula Structure Analysis

A three-level grammatical framework (formula, molecule, text) for parsing online handwritten chemical formulas, generating semantic graphs that capture both connectivity and layout using context-free grammars and HMMs.

Computational Chemistry

Recognition of On-line Handwritten Chemical Expressions

Proposes a novel two-level algorithm for on-line handwritten chemical expression recognition, combining substance-level matching with character-level segmentation to achieve 96% accuracy.

Computational Chemistry

Review of OCSR Tools (2020)

This paper reviews three decades of OCSR development, transitioning from rule-based heuristics to early deep learning approaches. It includes a benchmark study comparing the performance of three open-source tools (OSRA, Imago, MolVec) on four diverse datasets.

Computational Chemistry

SVM-HMM Online Classifier for Chemical Symbols

This paper proposes a double-stage architecture using SVM for rough classification and HMM for fine recognition, featuring a novel Point Sequence Reordering (PSR) algorithm that significantly improves accuracy on organic ring structures.

Computational Chemistry
Unified framework converts handwritten chemical expressions to structured graph representations

Unified Framework for Handwritten Chemical Expressions

Proposes a unified statistical framework for recognizing both inorganic and organic handwritten chemical expressions. Introduces the Chemical Expression Structure Graph (CESG) and uses a weighted direction graph search for structural analysis, achieving 83.1% top-5 accuracy on a large proprietary dataset.

Computational Chemistry
Chemical Structure Reconstruction with chemoCR

Chemical Structure Reconstruction with chemoCR

Describes chemoCR, a system that converts bitmap chemical diagrams into connection tables using a pipeline of texture-based vectorization, OCR, and a rule-based expert system, achieving 65.6% perfect recall on the TREC 2011 task.

Computational Chemistry
ChemReader at TREC 2011 Chemical IR Track

ChemReader at TREC 2011 Chemical IR Track

ChemReader achieved 93% accuracy on the TREC 2011 Image-to-Structure task, with detailed error analysis revealing the need for improved chemical intelligence in bond recognition and node merging algorithms.