Computational Chemistry

MMSSC-Net: Multi-Stage Sequence Cognitive Networks

A deep learning model for Optical Chemical Structure Recognition (OCSR) using SwinV2 and GPT-2 to convert molecular …

Computational Chemistry

MolGrapher: Graph-based Chemical Recognition

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

Computational Chemistry

MolMole: Unified Vision Pipeline for Molecule Mining

A vision-based deep learning framework that unifies molecule detection, reaction parsing, and OCSR for page-level …

Computational Chemistry

MolScribe: Image-to-Graph Molecular Recognition

Image-to-graph generation model for OCSR that predicts atoms, bonds, and coordinates jointly to better handle …

Computational Chemistry

MolSight: OCSR with RL and Multi-Granularity Learning

A three-stage OCSR framework using SMILES pretraining, auxiliary bond/coordinate tasks, and reinforcement learning to …

Computational Chemistry

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

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

Computational Chemistry

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

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

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

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

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