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MolGrapher: Graph-Based Visual Recognition of Chemical Structures (2023) (arxiv.org)
2 points by sandwichsphinx on Nov 20, 2024 | hide | past | pdf | discuss on HN

In plain words: It finds atoms in molecule drawings, links atoms and bonds into a graph of dots and lines, then labels each one to rebuild the exact structure. Trained partly on realistic fake drawings, it beat classic and learned rivals on most of five test sets.

Abstract · MolGrapher: Graph-based Visual Recognition of Chemical Structures

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the molecule structures. However, automatically parsing the exact chemical structure is a formidable challenge, due to the amount of detailed information, the diversity of drawing styles, and the need for training data. In this work, we introduce MolGrapher to recognize chemical structures visually. First, a deep keypoint detector detects the atoms. Second, we treat all candidate atoms and bonds as nodes and put them in a graph. This construct allows a natural graph representation of the molecule. Last, we classify atom and bond nodes in the graph with a Graph Neural Network. To address the lack of real training data, we propose a synthetic data generation pipeline producing diverse and realistic results. In addition, we introduce a large-scale benchmark of annotated real molecule images, USPTO-30K, to spur research on this critical topic. Extensive experiments on five datasets show that our approach significantly outperforms classical and learning-based methods in most settings. Code, models, and datasets are available.

Lucas Morin, Martin Danelljan, Maria Isabel Agea, Ahmed Nassar, Valery Weber, Ingmar Meijer, Peter Staar, Fisher Yu
arXiv:2308.12234 · cs.CV · submitted Aug 23, 2023
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