Computational Chemistry
ChemPix: Hand-Drawn Hydrocarbon Recognition

ChemPix: Hand-Drawn Hydrocarbon Recognition

Deep learning framework using CNN-LSTM image captioning to convert hand-drawn hydrocarbon structures into SMILES strings …

Computational Chemistry
DECIMER 1.0: Transformers for Chemical Image Recognition

DECIMER 1.0: Transformers for Chemical Image Recognition

Transformer-based approach for Optical Chemical Structure Recognition converting chemical images to SELFIES strings with …

Computational Chemistry
End-to-End Transformer for Molecular Image Captioning

End-to-End Transformer for Molecular Image Captioning

Vision Transformer encoder with Transformer decoder for molecular image-to-InChI translation, achieving state-of-the-art …

Computational Chemistry
Handwritten chemical structure recognition with RCGD and SSML

Handwritten Chemical Structure Recognition with RCGD

An end-to-end framework (RCGD) and unambiguous markup language (SSML) for recognizing complex handwritten chemical …

Computational Chemistry
ICMDT: Automated Chemical Image Recognition with Deep TNT

ICMDT: Automated Chemical Image Recognition

A Transformer-based model (ICMDT) for converting chemical structure images into InChI text strings using a novel Deep …

Computational Chemistry
Image-to-Graph Transformers for Chemical Structure Recognition

Image-to-Graph Transformers

A deep learning model that converts molecular images directly into graph structures, enabling recognition of abbreviated …

Computational Chemistry

Image2SMILES: Transformer OCSR with Synthetic Data Pipeline

Transformer-based OCSR using a novel synthetic data generation pipeline for robust molecular image interpretation across …

Computational Chemistry

MICER: Molecular Image Captioning with Transfer Learning

Encoder-decoder model using pre-trained ResNet and attention-based LSTM to translate molecular images into SMILES, …

Computational Chemistry

MolMiner: Deep Learning OCSR with YOLOv5 Detection

Deep learning OCSR tool using YOLOv5 and MobileNetV2 to extract machine-readable molecular structures from scientific …

Computational Chemistry

One Strike, You're Out: Detecting Markush Structures

Patch-based CNN method for detecting Markush structures in chemical images, addressing low signal-to-noise ratios in …

Computational Chemistry

Review of OCSR Techniques (2022)

Systematization of OCSR evolution from rule-based systems to deep learning, highlighting the paradigm shift to image …

Computational Chemistry

String Representations for Chemical Image Recognition

Ablation study comparing SMILES, DeepSMILES, SELFIES, and InChI for OCSR. SMILES achieves highest accuracy; SELFIES …