Hao Zhang

Hao Zhang, Nan Zhang, Ruixin Zhang et al. · tencent-ai

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for better performance in MPP. However, accurate 3D structures are often costly and time-consuming to obtain, limiting the large-scale application of GRL. It is an intuitive solution to train with 3D to 2D knowledge distillation and predict with only 2D inputs. But some challenging problems remain open for 3D to 2D distillation. One is that the 3D view is quite distinct from the 2D view, and the other is that the gradient magnitudes of atoms in distillation are discrepant and unstable due to the variable molecular size. To address these challenging problems, we exclusively propose a distillation framework that contains global molecular distillation and local atom distillation. We also provide a theoretical insight to justify how to coordinate atom and molecular information, which tackles the drawback of variable molecular size for atom information distillation. Experimental results on two popular molecular datasets demonstrate that our proposed model achieves superior performance over other methods. Specifically, on the largest MPP dataset PCQM4Mv2 served as an "ImageNet Large Scale Visual Recognition Challenge" in the field of graph ML, the proposed method achieved a 6.9% improvement compared with the best works. And we obtained fourth place with the MAE of 0.0734 on the test-challenge set for OGB-LSC 2022 Graph Regression Task. We will release the code soon.

Hao Zhang, Xunkai Li, Yinlin Zhu et al.

Federated graph learning is a widely recognized technique that promotes collaborative training of graph neural networks (GNNs) by multi-client graphs.However, existing approaches heavily rely on the communication of model parameters or gradients for federated optimization and fail to adequately address the data heterogeneity introduced by intricate and diverse graph distributions. Although some methods attempt to share additional messages among the server and clients to improve federated convergence during communication, they introduce significant privacy risks and increase communication overhead. To address these issues, we introduce the concept of a condensed graph as a novel optimization carrier to address FGL data heterogeneity and propose a new FGL paradigm called FedGM. Specifically, we utilize a generalized condensation graph consensus to aggregate comprehensive knowledge from distributed graphs, while minimizing communication costs and privacy risks through a single transmission of the condensed data. Extensive experiments on six public datasets consistently demonstrate the superiority of FedGM over state-of-the-art baselines, highlighting its potential for a novel FGL paradigm.

Xiuyuan Hu, Guoqing Liu, Yang Zhao et al. · tsinghua

AI for drug discovery has been a research hotspot in recent years, and SMILES-based language models has been increasingly applied in drug molecular design. However, no work has explored whether and how language models understand the chemical spatial structure from 1D sequences. In this work, we pre-train a transformer model on chemical language and fine-tune it toward drug design objectives, and investigate the correspondence between high-frequency SMILES substrings and molecular fragments. The results indicate that language models can understand chemical structures from the perspective of molecular fragments, and the structural knowledge learned through fine-tuning is reflected in the high-frequency SMILES substrings generated by the model.

Wenwen Zhang, Hao Zhang, Zenan Jiang et al.

Gait benchmark empowers uncounted encouraging research fields such as gait recognition, humanoid locomotion, etc. Despite the growing focus on gait analysis, the research community is hindered by the limitations of the currently available databases, which mostly consist of videos or images with limited labeling. In this paper, we introduce GaitMotion, a multitask dataset leveraging wearable sensors to capture the patients' real-time movement with pathological gait. This dataset offers extensive ground-truth labeling for multiple tasks, including step/stride segmentation and step/stride length prediction, empowers researchers with a more holistic understanding of gait disturbances linked to neurological impairments. The wearable gait analysis suit captures the gait cycle, pattern, and parameters for both normal and pathological subjects. This data may prove beneficial for healthcare products focused on patient progress monitoring and post-disease recovery, as well as for forensics technologies aimed at person reidentification, and biomechanics research to aid in the development of humanoid robotics. Moreover, the analysis has considered the drift in data distribution across individual subjects. This drift can be attributed to each participant's unique behavioral habits or potential displacement of the sensor. Stride length variance for normal, Parkinson's, and stroke patients are compared to recognize the pathological walking pattern. As the baseline and benchmark, we provide an error of 14.1, 13.3, and 12.2 centimeters of stride length prediction for normal, Parkinson's, and Stroke gaits separately. We also analyzed the gait characteristics for normal and pathological gaits in terms of the gait cycle and gait parameters.