Lei Shi

Zaiyun Lin, Shiqiu Yin, Lei Shi et al.

Retrosynthesis prediction is one of the fundamental challenges in organic chemistry and related fields. The goal is to find reactants molecules that can synthesize product molecules. To solve this task, we propose a new graph-to-graph transformation model, G2GT, in which the graph encoder and graph decoder are built upon the standard transformer structure. We also show that self-training, a powerful data augmentation method that utilizes unlabeled molecule data, can significantly improve the model's performance. Inspired by the reaction type label and ensemble learning, we proposed a novel weak ensemble method to enhance diversity. We combined beam search, nucleus, and top-k sampling methods to further improve inference diversity and proposed a simple ranking algorithm to retrieve the final top-10 results. We achieved new state-of-the-art results on both the USPTO-50K dataset, with top1 accuracy of 54%, and the larger data set USPTO-full, with top1 accuracy of 50%, and competitive top-10 results.

Lei Shi

Analyzing the urban trajectory in cities has become an important topic in data mining. How can we model the human mobility consisting of stay and travel from the raw trajectory data? How can we infer such a mobility model from the single trajectory information? How can we further generalize the mobility inference to accommodate the real-world trajectory data that is sparsely sampled over time? In this paper, based on formal and rigid definitions of the stay/travel mobility, we propose a single trajectory inference algorithm that utilizes a generic long-tailed sparsity pattern in the large-scale trajectory data. The algorithm guarantees a 100\% precision in the stay/travel inference with a provable lower-bound in the recall. Furthermore, we introduce an encoder-decoder learning architecture that admits multiple trajectories as inputs. The architecture is optimized for the mobility inference problem through customized embedding and learning mechanism. Evaluations with three trajectory data sets of 40 million urban users validate the performance guarantees of the proposed inference algorithm and demonstrate the superiority of our deep learning model, in comparison to well-known sequence learning methods. On extremely sparse trajectories, the deep learning model achieves a 2$\times$ overall accuracy improvement from the single trajectory inference algorithm, through proven scalability and generalizability to large-scale versatile training data.