Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks

publication · 1 week ago
by Yasushi Okuno, Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu (Kyoto University)
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Recently, many research groups have been addressing data-driven approaches for (retro)synthetic reaction prediction and retrosynthetic analysis. Although the performances of the data-driven approach have progressed due to recent advances of machine learning and deep learning techniques, problems such as improving capability of reaction prediction and the black-box problem of neural networks persist for practical useby chemists. To spread data-driven approaches to chemists, we focused on two challenges: improvement of retrosynthetic reaction prediction and interpretability of the prediction. In this paper, we propose an interpretable prediction framework using Graph Convolutional Networks (GCN) for retrosynthetic reaction prediction and Integrated Gradients (IGs) for visualization of contributions to the prediction to address these challenges. As a result, from the viewpoint of balanced accuracies, our model showed better performances than the approach using Extended-Connectivity Fingerprint (ECFP). Furthermore, IGs based visualization of the GCN prediction successfully highlighted reaction-related atoms.

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