Computational Chemistry

MERMaid: Multimodal Reaction Mining

Vision-language pipeline extracting chemical reaction data from PDF figures and tables into structured knowledge graphs …

Computational Chemistry

AtomLenz: Atom-Level OCSR with Limited Supervision

Weakly supervised OCSR framework combining object detection and graph construction to recognize chemical structures from …

Computational Chemistry

ChemReco: Hand-Drawn Chemical Structure Recognition

A deep learning method using EfficientNet and Transformer to convert hand-drawn chemical structures into SMILES codes, …

Computational Chemistry

DECIMER.ai: Optical Chemical Structure Recognition

Open-source OCSR platform combining Mask R-CNN segmentation and Transformer recognition, trained on 450M+ synthetic …

Computational Chemistry

MolGrapher: Graph-based Chemical Recognition

A graph-based deep learning approach for optical chemical structure recognition that outperforms image captioning …

Computational Chemistry

OCSU: Optical Chemical Structure Understanding

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

Computational Chemistry

Handwritten Chemical Structure Recognition with RCGD

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

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

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

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 …

Computational Chemistry
The transformation from a 2D chemical structure image to a SMILES representation

What is Optical Chemical Structure Recognition (OCSR)?

A micro-review of Optical Chemical Structure Recognition (OCSR), covering rule-based systems to modern deep learning …

Computational Chemistry
A colored molecule with annotations, representing the diverse drawing styles found in scientific papers that OCSR models must handle.

MolParser-7M & WildMol: Large-Scale OCSR Datasets

MolParser-7M is the largest OCSR dataset with 7.7M image-text pairs of molecules and E-SMILES, including 400k real-world …