Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture
- Accurate recognition of hand-drawn chemical structures is crucial for digitising hand-written chemical information in traditional laboratory notebooks or facilitating stylus-based structure entry on tablets or smartphones. However, the inherent variability in hand-drawn structures poses challenges for existing Optical Chemical Structure Recognition (OCSR) software. To address this, we present an enhanced Deep lEarning for Chemical ImagE Recognition (DECIMER) architecture that leverages a combination of Convolutional Neural Networks (CNNs) and Transformers to improve the recognition of hand-drawn chemical structures. The model incorporates an EfficientNetV2 CNN encoder that extracts features from hand-drawn images, followed by a Transformer decoder that converts the extracted features into Simplified Molecular Input Line Entry System (SMILES) strings. Our models were trained using synthetic hand-drawn images generated by RanDepict, a tool for depicting chemical structures with different style elements. A benchmark was performed using a real-world dataset of hand-drawn chemical structures to evaluate the model's performance. The results indicate that our improved DECIMER architecture exhibits a significantly enhanced recognition accuracy compared to other approaches.
| Author: | Kohulan Rajan, Henning Otto Brinkhaus, Christoph Steinbeck, Achim Zielesny |
|---|---|
| DOI: | https://doi.org/10.1186/s13321-024-00872-7 |
| Parent Title (English): | Journal of Cheminformatics |
| Document Type: | Article |
| Language: | English |
| Date of Publication (online): | 2024/07/15 |
| Date of first Publication: | 2024/07/05 |
| Publishing Institution: | Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen |
| Release Date: | 2024/07/22 |
| Tag: | DECIMER; Deep Learning; Hand-drawn chemical structures; OCSR, Optical Chemical Structure Recognition; Transformer |
| Volume: | 2024 |
| Issue: | 16: 78 |
| Institutes: | Institute / Institut für biologische und chemische Informatik |
| Licence (German): |


