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Minkai Xu

Alumni

Publications

The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges
Sitao Luan
Chenqing Hua
Qincheng Lu
Liheng Ma
Lirong Wu
Xinyu Wang
Minkai Xu
Xiao-Wen Chang
Doina Precup
Rex Ying
Stan Z. Li
Jian Tang
Guy Wolf
Stefanie Jegelka
Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to b… (see more)e the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural Networks (NNs) on graph-structured data, especially on node-level tasks. However, recent work has identified a non-trivial set of datasets where GNN's performance compared to the NN's is not satisfactory. Heterophily, i.e. low homophily, has been considered the main cause of this empirical observation. People have begun to revisit and re-evaluate most existing graph models, including graph transformer and its variants, in the heterophily scenario across various kinds of graphs, e.g. heterogeneous graphs, temporal graphs and hypergraphs. Moreover, numerous graph-related applications are found to be closely related to the heterophily problem. In the past few years, considerable effort has been devoted to studying and addressing the heterophily issue. In this survey, we provide a comprehensive review of the latest progress on heterophilic graph learning, including an extensive summary of benchmark datasets and evaluation of homophily metrics on synthetic graphs, meticulous classification of the most updated supervised and unsupervised learning methods, thorough digestion of the theoretical analysis on homophily/heterophily, and broad exploration of the heterophily-related applications. Notably, through detailed experiments, we are the first to categorize benchmark heterophilic datasets into three sub-categories: malignant, benign and ambiguous heterophily. Malignant and ambiguous datasets are identified as the real challenging datasets to test the effectiveness of new models on the heterophily challenge. Finally, we propose several challenges and future directions for heterophilic graph representation learning.
2024-07-12
ArXiv (preprint)
doi.org
arxiv.org
The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges
Sitao Luan
Chenqing Hua
Qincheng Lu
Liheng Ma
Lirong Wu
Xinyu Wang
Minkai Xu
Xiao-Wen Chang
Doina Precup
Rex Ying
Stan Z. Li
Jian Tang
Guy Wolf
Stefanie Jegelka
Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to b… (see more)e the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural Networks (NNs) on graph-structured data, especially on node-level tasks. However, recent work has identified a non-trivial set of datasets where GNN's performance compared to the NN's is not satisfactory. Heterophily, i.e. low homophily, has been considered the main cause of this empirical observation. People have begun to revisit and re-evaluate most existing graph models, including graph transformer and its variants, in the heterophily scenario across various kinds of graphs, e.g. heterogeneous graphs, temporal graphs and hypergraphs. Moreover, numerous graph-related applications are found to be closely related to the heterophily problem. In the past few years, considerable effort has been devoted to studying and addressing the heterophily issue. In this survey, we provide a comprehensive review of the latest progress on heterophilic graph learning, including an extensive summary of benchmark datasets and evaluation of homophily metrics on synthetic graphs, meticulous classification of the most updated supervised and unsupervised learning methods, thorough digestion of the theoretical analysis on homophily/heterophily, and broad exploration of the heterophily-related applications. Notably, through detailed experiments, we are the first to categorize benchmark heterophilic datasets into three sub-categories: malignant, benign and ambiguous heterophily. Malignant and ambiguous datasets are identified as the real challenging datasets to test the effectiveness of new models on the heterophily challenge. Finally, we propose several challenges and future directions for heterophilic graph representation learning.
2024-07-12
ArXiv (preprint)
doi.org
arxiv.org
MUDiff: Unified Diffusion for Complete Molecule Generation
Chenqing Hua
Sitao Luan
Minkai Xu
Zhitao Ying
Rex Ying
Jie Fu
Stefano Ermon
Doina Precup
2023-11-18
logconference.io/LOG/2023/Conference (poster)
doi.org
openreview.net
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
Songtao Liu
Zhengkai Tu
Minkai Xu
Zuobai Zhang
Lu Lin
Zhitao Ying
Rex Ying
Jian Tang
Peilin Zhao
Dinghao Wu
Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategie… (see more)s use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (published)
proceedings.mlr.press
openreview.net
When Do Graph Neural Networks Help with Node Classification? Investigating the Impact of Homophily Principle on Node Distinguishability
Sitao Luan
Chenqing Hua
Minkai Xu
Qincheng Lu
Jiaqi Zhu
Xiao-Wen Chang
Jie Fu
Jure Leskovec
Doina Precup
2023-04-25
ArXiv (preprint)
arxiv.org
arxiv.org
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
Songtao Liu
Zhengkai Tu
Minkai Xu
Zuobai Zhang
Lu Lin
Rex Ying
Zhitao Ying
Jian Tang
Peilin Zhao
Dinghao Wu
2023-01-01
ICML (published)
openreview.net
openreview.net
FusionRetro: Molecule Representation Fusion via Reaction Graph for Retrosynthetic Planning
Songtao Liu
Zhengkai Tu
Minkai Xu
Zuobai Zhang
Peilin Zhao
Jian Tang
Rex Ying
Lu Lin
Dinghao Wu
Retrosynthetic planning is a fundamental problem in drug discovery and organic chemistry, which aims to find a complete multi-step syntheti… (see more)c route from a set of starting materials to the target molecule, determining crucial process flow in chemical production. Existing approaches combine single-step retrosynthesis models and search algorithms to find synthetic routes. However, these approaches generally consider the two pieces in a decoupled manner, taking only the product as the input to predict the reactants per planning step and largely ignoring the important context information from other intermediates along the synthetic route. In this work, we perform a series of experiments to identify the limitations of this decoupled view and propose a novel retrosynthesis framework that also exploits context information for retrosynthetic planning. We view synthetic routes as reaction graphs, and propose to incorporate the context by three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. The whole framework can be efficiently optimized in an end-to-end fashion. Comprehensive experiments show that by fusing in context information over routes, our model sig-nificantly improves the performance of retrosyn-thetic planning over baselines that are not context-aware, especially for long synthetic routes.
When Do Graph Neural Networks Help with Node Classification: Investigating the Homophily Principle on Node Distinguishability
Sitao Luan
Chenqing Hua
Minkai Xu
Qincheng Lu
Jiaqi Zhu
Xiao-Wen Chang
Jie Fu
Jure Leskovec
Doina Precup
Homophily principle, i.e., nodes with the same labels are more likely to be connected, was believed to be the main reason for the performanc… (see more)e superiority of Graph Neural Networks (GNNs) over Neural Networks (NNs) on Node Classification (NC) tasks. Recently, people have developed theoretical results arguing that, even though the homophily principle is broken, the advantage of GNNs can still hold as long as nodes from the same class share similar neighborhood patterns [29], which questions the validity of homophily. However, this argument only considers intra-class Node Distinguishability (ND) and ignores inter-class ND, which is insufficient to study the effect of homophily. In this paper, we first demonstrate the aforementioned insufficiency with examples and argue that an ideal situation for ND is to have smaller intra-class ND than inter-class ND. To formulate this idea and have a better understanding of homophily, we propose Contextual Stochastic Block Model for Homophily (CSBM-H) and define two metrics, Probabilistic Bayes Error (PBE) and Expected Negative KL-divergence (ENKL), to quantify ND, through which we can also find how intra- and inter-class ND influence ND together. We visualize the results and give detailed analysis. Through experiments, we verified that the superiority of GNNs is
openreview.net
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Minkai Xu
Wujie Wang
Shitong Luo
Chence Shi
Yoshua Bengio
Rafael G'omez-bombarelli
Jian Tang
Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing app… (see more)roaches are usually divided into two steps by first predicting the distances between atoms and then generating a 3D structure through optimizing a distance geometry problem. However, the distances predicted with such two-stage approaches may not be able to consistently preserve the geometry of local atomic neighborhoods, making the generated structures unsatisfying. In this paper, we propose an end-to-end solution for molecular conformation prediction called ConfVAE based on the conditional variational autoencoder framework. Specifically, the molecular graph is first encoded in a latent space, and then the 3D structures are generated by solving a principled bilevel optimization program. Extensive experiments on several benchmark data sets prove the effectiveness of our proposed approach over existing state-of-the-art approaches. Code is available at https://github.com/MinkaiXu/ConfVAE-ICML21.
2021-01-01
ICML (published)
proceedings.mlr.press
arxiv.org
Learning Neural Generative Dynamics for Molecular Conformation Generation
Minkai Xu
Shitong Luo
Yoshua Bengio
Jian Peng
Jian Tang
We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamic… (see more)s, sample conformations via computationally expensive simulations. Recently, machine learning methods have shown great potential by training on a large collection of conformation data. Challenges arise from the limited model capacity for capturing complex distributions of conformations and the difficulty in modeling long-range dependencies between atoms. Inspired by the recent progress in deep generative models, in this paper, we propose a novel probabilistic framework to generate valid and diverse conformations given a molecular graph. We propose a method combining the advantages of both flow-based and energy-based models, enjoying: (1) a high model capacity to estimate the multimodal conformation distribution; (2) explicitly capturing the complex long-range dependencies between atoms in the observation space. Extensive experiments demonstrate the superior performance of the proposed method on several benchmarks, including conformation generation and distance modeling tasks, with a significant improvement over existing generative models for molecular conformation sampling.
2021-01-01
ICLR (published)
openreview.net
openreview.net