ArticleChemical science2021
Img2Mol - accurate SMILES recognition from molecular graphical depictions.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- A Benchmark Evaluation of Chemical Structure Extraction from Patents: Insights and Challenges in Chemical Structure Recognition.Chemical research in toxicology · 2026Article
- AdaptMol: domain adaptation for molecular image recognition with limited supervision.Journal of cheminformatics · 2026Article
- Verification and execution of the scientific literature via chemputation augmented by large language models.Communications chemistry · 2026Article
- GraphReco: Probabilistic Structure Recognition for Chemical Molecules.ChemistryOpen · 2026Article
- ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis.Nature communications · 2026Article
- AI-Powered Workflow for Constructing Organic Materials Databases from the Literature: Integrating Large Language Models.ACS omega · 2025Article
- Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning.Journal of chemical information and modeling · 2025Article
- MolNexTR: a generalized deep learning model for molecular image recognition.Journal of cheminformatics · 2024Article
- ChemReco: automated recognition of hand-drawn carbon-hydrogen-oxygen structures using deep learning.Scientific reports · 2024Article
- Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture.Journal of cheminformatics · 2024Article
- MMSSC-Net: multi-stage sequence cognitive networks for drug molecule recognition.RSC advances · 2024Article
- Advancing Adverse Drug Reaction Prediction with Deep Chemical Language Model for Drug Safety Evaluation.International journal of molecular sciences · 2024Article
- Automated molecular structure segmentation from documents using ChemSAM.Journal of cheminformatics · 2024Article
- DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.Nature communications · 2023Article
- Molecular Identification from AFM Images Using the IUPAC Nomenclature and Attribute Multimodal Recurrent Neural Networks.ACS applied materials & interfaces · 2023Article
- MolMiner: You Only Look Once for Chemical Structure Recognition.Journal of chemical information and modeling · 2022Article
- SELFIES and the future of molecular string representations.Patterns (New York, N.Y.) · 2022Review
- Review of techniques and models used in optical chemical structure recognition in images and scanned documents.Journal of cheminformatics · 2022Review
- Artificial Intelligence Meets Toxicology.Chemical research in toxicology · 2022Article
- SwinOCSR: end-to-end optical chemical structure recognition using a Swin Transformer.Journal of cheminformatics · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The automatic recognition of the molecular content of a molecule's graphical depiction is an extremely challenging problem that remains largely unsolved despite decades of research. Recent advances in neural machine translation enable the auto-encoding of molecular structures in a continuous vector space of fixed size (latent representation) with low reconstruction errors. In this paper, we present a fast and accurate model combining deep convolutional neural network learning from molecule depictions and a pre-trained decoder that translates the latent representation into the SMILES representation of the molecules. This combination allows us to precisely infer a molecular structure from an image. Our rigorous evaluation shows that Img2Mol is able to correctly translate up to 88% of the molecular depictions into their SMILES representation. A pretrained version of Img2Mol is made publicly available on GitHub for non-commercial users.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.