Retrosynthesis is the process of recursively decomposing target molecules into available building blocks. It plays an important role in solving problems in organic synthesis planning. To automate or assist in the retrosynthesis analysis, various retr
osynthesis prediction algorithms have been proposed. However, most of them are cumbersome and lack interpretability about their predictions. In this paper, we devise a novel template-free algorithm for automatic retrosynthetic expansion inspired by how chemists approach retrosynthesis prediction. Our method disassembles retrosynthesis into two steps: i) identify the potential reaction center of the target molecule through a novel graph neural network and generate intermediate synthons, and ii) generate the reactants associated with synthons via a robust reactant generation model. While outperforming the state-of-the-art baselines by a significant margin, our model also provides chemically reasonable interpretation.
Recently, a variety of regularization techniques have been widely applied in deep neural networks, such as dropout, batch normalization, data augmentation, and so on. These methods mainly focus on the regularization of weight parameters to prevent ov
erfitting effectively. In addition, label regularization techniques such as label smoothing and label disturbance have also been proposed with the motivation of adding a stochastic perturbation to labels. In this paper, we propose a novel adaptive label regularization method, which enables the neural network to learn from the erroneous experience and update the optimal label representation online. On the other hand, compared with knowledge distillation, which learns the correlation of categories using teacher network, our proposed method requires only a minuscule increase in parameters without cumbersome teacher network. Furthermore, we evaluate our method on CIFAR-10/CIFAR-100/ImageNet datasets for image recognition tasks and AGNews/Yahoo/Yelp-Full datasets for text classification tasks. The empirical results show significant improvement under all experimental settings.
