OCSAug leverages Denoising Diffusion Probabilistic Models (DDPM) and the RePaint algorithm with custom masking to generate synthetic hand-drawn chemical structure images, significantly improving OCSR performance on benchmarks like DECIMER.
STOUT V2.0 uses Transformers trained on ~1 billion SMILES-IUPAC pairs to accurately translate chemical structures into systematic names (and vice-versa), outperforming its RNN predecessor.
STOUT (SMILES-TO-IUPAC-name translator) uses neural machine translation to convert chemical line notations to IUPAC names and vice versa, achieving ~90% BLEU score. It addresses the lack of open-source tools for algorithmic IUPAC naming.
This paper proposes a Transformer-based approach (Struct2IUPAC) to convert chemical structures to IUPAC names, challenging the dominance of rule-based systems. Trained on ~47M PubChem examples, it achieves near-perfect accuracy using a round-trip verification step with OPSIN.
This study presents a sequence-to-sequence Transformer model that translates InChI identifiers into IUPAC names character-by-character. Trained on 10 million PubChem pairs, it achieves 91% accuracy on organic compounds, performing comparably to commercial software.
ChemReco automates the recognition of hand-drawn chemical structures using a synthetic data pipeline and an EfficientNet+Transformer architecture, achieving 96.90% accuracy on C-H-O molecules.
A 2025 AAAI paper introducing ChemVLM, a domain-specific multimodal LLM (26B parameters) that achieves state-of-the-art performance on chemical OCR, reasoning benchmarks, and molecular understanding tasks by combining vision and language models trained on curated chemistry data.
Comprehensive evaluation of 8 optical chemical structure recognition tools using a newly curated dataset of 2,702 patent images. Proposes ChemIC, a ResNet-50 classifier to route images to specialized tools based on content type, demonstrating that no single tool excels at all tasks.
DECIMER.ai addresses the lack of open tools for Optical Chemical Structure Recognition (OCSR) by providing a comprehensive, deep-learning-based workflow. It features a novel data generation pipeline (RanDepict), a web application, and models for segmentation and recognition that rival or exceed proprietary solutions.
Proposes a new architecture (DGAT) to solve global context loss in chemical structure recognition. Introduces Cascaded Global Feature Enhancement and Sparse Differential Global-Local Attention, achieving SOTA results (84.0% BLEU-4) and handling complex chiral structures implicitly.
This paper presents an enhanced deep learning architecture for Optical Chemical Structure Recognition (OCSR) specifically optimized for hand-drawn inputs. By pairing an EfficientNetV2 encoder with a Transformer decoder and training on over 150 million synthetic images, the model achieves state-of-the-art accuracy on real-world hand-drawn benchmarks.
Proposes Image2InChI, an OCSR model with improved SwinTransformer encoder and novel feature fusion network with attention mechanisms that achieves 99.8% InChI accuracy on the BMS dataset.