Computational Chemistry

Image-to-Sequence OCSR: A Comparative Analysis

Comparative analysis of image-to-sequence OCSR methods across architecture, output format, training data, and compute …

Computational Chemistry

Multimodal Search in Chemical Documents

A multimodal search engine that integrates text passages, molecular diagrams, and reaction data to enable passage-level …

Computational Chemistry

OCSAug: Diffusion-Based Augmentation for Hand-Drawn OCSR

A diffusion-based data augmentation pipeline (OCSAug) using DDPM and RePaint to improve optical chemical structure …

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

ChemVLM: Multimodal LLM for Chemistry

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

Computational Chemistry

Comparing OCSR Tools (Krasnov et al. 2024)

Benchmark of 8 open-access OCSR methods on 2702 manually curated patent images, with ChemIC classifier for hybrid …

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

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

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

Computational Chemistry

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

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