# One Strike, You're Out: Detecting Markush Structures in Low Signal-to-Noise Ratio Images

arXiv: https://arxiv.org/abs/2311.14633 · HTML: https://mlsanity.com/paper/2311.14633/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 18 references that are in the map.
- First posted on arXiv 24 Nov 2023.

## Builds on (most cited first, 8 of 8)

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Rethinking the Inception Architecture for Computer Vision](https://mlsanity.com/paper/1512.00567/) (2015)
- [XGBoost: A Scalable Tree Boosting System](https://mlsanity.com/paper/1603.02754/) (2016)
- [Optuna: A Next-generation Hyperparameter Optimization Framework](https://mlsanity.com/paper/1907.10902/) (2019)
- [Sanity Checks for Saliency Metrics](https://mlsanity.com/paper/1912.01451/) (2019)
- [Efficient Classification of Very Large Images with Tiny Objects](https://mlsanity.com/paper/2106.02694/) (2021)
- [MolMiner: You only look once for chemical structure recognition](https://mlsanity.com/paper/2205.11016/) (2022)

## Abstract (arXiv)

Modern research increasingly relies on automated methods to assist researchers. An example of this is Optical Chemical Structure Recognition (OCSR), which aids chemists in retrieving information about chemicals from large amounts of documents. Markush structures are chemical structures that cannot be parsed correctly by OCSR and cause errors. The focus of this research was to propose and test a novel method for classifying Markush structures. Within this method, a comparison was made between fixed-feature extraction and end-to-end learning (CNN). The end-to-end method performed significantly better than the fixed-feature method, achieving 0.928 (0.035 SD) Macro F1 compared to the fixed-feature method's 0.701 (0.052 SD). Because of the nature of the experiment, these figures are a lower bound and can be improved further. These results suggest that Markush structures can be filtered out effectively and accurately using the proposed method. When implemented into OCSR pipelines, this method can improve their performance and use to other researchers.