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Zuobai Zhang

zuobai.zhang@mila.quebec
PhD - Université de Montréal
Supervisor
Jian Tang
Research Topics
Computational Biology
Graph Neural Networks
Molecular Modeling
Website
Google Scholar
GitHub

Publications

PEER: A Comprehensive and Multi-Task Benchmark for Protein Sequence Understanding
Minghao Xu
Zuobai Zhang
Jiarui Lu
Zhaocheng Zhu
Yangtian Zhang
Chang Ma
Runcheng Liu
Jian Tang
We are now witnessing significant progress of deep learning methods in a variety of tasks (or datasets) of proteins. However, there is a lac… (see more)k of a standard benchmark to evaluate the performance of different methods, which hinders the progress of deep learning in this field. In this paper, we propose such a benchmark called PEER, a comprehensive and multi-task benchmark for Protein sEquence undERstanding. PEER provides a set of diverse protein understanding tasks including protein function prediction, protein localization prediction, protein structure prediction, protein-protein interaction prediction, and protein-ligand interaction prediction. We evaluate different types of sequence-based methods for each task including traditional feature engineering approaches, different sequence encoding methods as well as large-scale pre-trained protein language models. In addition, we also investigate the performance of these methods under the multi-task learning setting. Experimental results show that large-scale pre-trained protein language models achieve the best performance for most individual tasks, and jointly training multiple tasks further boosts the performance. The datasets and source codes of this benchmark are all available at https://github.com/DeepGraphLearning/PEER_Benchmark
2021-12-31
Advances in Neural Information Processing Systems 35 (NeurIPS 2022) (published)
doi.org
openreview.net
Neural Bellman-Ford Networks: A General Graph Neural Network Framework for Link Prediction
Zhaocheng Zhu
Zuobai Zhang
Louis-Pascal Xhonneux
Jian Tang
Link prediction is a very fundamental task on graphs. Inspired by traditional path-based methods, in this paper we propose a general and fle… (see more)xible representation learning framework based on paths for link prediction. Specifically, we define the representation of a pair of nodes as the generalized sum of all path representations, with each path representation as the generalized product of the edge representations in the path. Motivated by the Bellman-Ford algorithm for solving the shortest path problem, we show that the proposed path formulation can be efficiently solved by the generalized Bellman-Ford algorithm. To further improve the capacity of the path formulation, we propose the Neural Bellman-Ford Network (NBFNet), a general graph neural network framework that solves the path formulation with learned operators in the generalized Bellman-Ford algorithm. The NBFNet parameterizes the generalized Bellman-Ford algorithm with 3 neural components, namely INDICATOR, MESSAGE and AGGREGATE functions, which corresponds to the boundary condition, multiplication operator, and summation operator respectively. The NBFNet is very general, covers many traditional path-based methods, and can be applied to both homogeneous graphs and multi-relational graphs (e.g., knowledge graphs) in both transductive and inductive settings. Experiments on both homogeneous graphs and knowledge graphs show that the proposed NBFNet outperforms existing methods by a large margin in both transductive and inductive settings, achieving new state-of-the-art results.
2021-12-06
Conference on Neural Information Processing Systems (Accept (Poster))
doi.org
openreview.net