Computational Chemistry

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

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 …

Computational Chemistry

SwinOCSR: Vision Transformers for Chemical OCR

Deep learning model using Swin Transformer and Focal Loss for OCSR, achieving 98.58% accuracy on synthetic benchmarks.

Computational Chemistry

ChemGrapher

Deep learning OCSR method using semantic segmentation and classification CNNs to reconstruct chemical graphs with …

Computational Chemistry

DECIMER: Deep Learning for Chemical Image Recognition

Deep learning method for optical chemical structure recognition using image captioning networks trained on millions of …

Computational Chemistry

Deep Learning for Molecular Structure Extraction

An end-to-end deep learning approach using U-Net and CNN-LSTM to segment and predict chemical structures from document …