Computational Chemistry
OCSU: Optical Chemical Structure Understanding

OCSU: Optical Chemical Structure Understanding

OCSU task for translating molecular images into multi-level descriptions. Introduces Vis-CheBI20 dataset and …

Computational Chemistry
RFL: Simplifying Chemical Structure Recognition

RFL: Simplifying Chemical Structure Recognition

Novel Ring-Free Language representation and Molecular Skeleton Decoder architecture for improved optical chemical …

Computational Chemistry
ABC-Net detects atom and bond keypoints to reconstruct molecular graphs from images

ABC-Net: Divide-and-Conquer SMILES Recognition

Deep learning OCSR model using keypoint estimation to detect atom and bond centers for graph-based molecular structure …

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

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 …