Computational Chemistry
ChemReco: Hand-Drawn Chemical Structure Recognition

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
ChemVLM architecture showing molecular structure and text inputs flowing through vision encoder and language model into multimodal LLM for chemical reasoning

ChemVLM: Multimodal LLM for Chemistry

A 26B parameter multimodal LLM for chemistry, combining InternViT-6B and ChemLLM-20B for molecular structure …

Computational Chemistry
DECIMER.ai: Optical Chemical Structure Recognition

DECIMER.ai: Optical Chemical Structure Recognition

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

Computational Chemistry
Dual-Path Global Awareness Transformer (DGAT)

Dual-Path Global Awareness Transformer (DGAT)

A Transformer-based OCSR model introducing dual-path modules (CGFE and SDGLA) to improve global context awareness and …

Computational Chemistry
Enhanced DECIMER for Hand-Drawn Structure Recognition

Enhanced DECIMER for Hand-Drawn Structure Recognition

An improved encoder-decoder model (EfficientNetV2 + Transformer) for converting hand-drawn chemical structures into …

Computational Chemistry
Image2InChI: SwinTransformer for Molecular Recognition

Image2InChI: SwinTransformer for Molecular Recognition

Deep learning model using improved SwinTransformer encoder and attention-based feature fusion to convert molecular …

Computational Chemistry
MarkushGrapher: Multi-modal Markush Structure Recognition

MarkushGrapher: Multi-modal Markush Structure Recognition

Multi-modal transformer combining vision, text, and layout encoding to extract complex Markush structures from patent …

Computational Chemistry
MMSSC-Net: Multi-Stage Sequence Cognitive Networks

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 Visual Recognition of Chemical Structures

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

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

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

MolSight: OCSR with RL and Multi-Granularity Learning

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