776 citations · 5k across the 72 of their papers we have counts for
72 papers
Make A Long Image Short: Adaptive Token Length for Vision Transformers
Qiqi Zhou, Yichen Zhu
The vision transformer is a model that breaks down each image into a sequence of tokens with a fixed length and processes them similarly to words in natural language processing. Al…
Evolving Computation Graphs
Andreea Deac, Jian Tang
Graph neural networks (GNNs) have demonstrated success in modeling relational data, especially for data that exhibits homophily: when a connection between nodes tends to imply that…
Flaky Performances when Pretraining on Relational Databases
Shengchao Liu, David Vazquez, Jian Tang +1
We explore the downstream task performances for graph neural network (GNN) self-supervised learning (SSL) methods trained on subgraphs extracted from relational databases (RDBs). I…
Inductive Logical Query Answering in Knowledge Graphs
Mikhail Galkin, Zhaocheng Zhu, Hongyu Ren +1
Formulating and answering logical queries is a standard communication interface for knowledge graphs (KGs). Alleviating the notorious incompleteness of real-world KGs, neural metho…
Learning on Large-scale Text-attributed Graphs via Variational Inference
Jianan Zhao, Meng Qu, Chaozhuo Li +5
This paper studies learning on text-attributed graphs (TAGs), where each node is associated with a text description. An ideal solution for such a problem would be integrating both…
Debiasing Graph Neural Networks via Learning Disentangled Causal Substructure
Shaohua Fan, Xiao Wang, Yanhu Mo +2
Most Graph Neural Networks (GNNs) predict the labels of unseen graphs by learning the correlation between the input graphs and labels. However, by presenting a graph classification…
Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching
Shengchao Liu, Hongyu Guo, Jian Tang
Molecular representation pretraining is critical in various applications for drug and material discovery due to the limited number of labeled molecules, and most existing work focu…
Evaluating Self-Supervised Learning for Molecular Graph Embeddings
Hanchen Wang, Jean Kaddour, Shengchao Liu +3
Graph Self-Supervised Learning (GSSL) provides a robust pathway for acquiring embeddings without expert labelling, a capability that carries profound implications for molecular gra…
An Empirical Study of Retrieval-enhanced Graph Neural Networks
Dingmin Wang, Shengchao Liu, Hanchen Wang +5
Graph Neural Networks (GNNs) are effective tools for graph representation learning. Most GNNs rely on a recursive neighborhood aggregation scheme, named message passing, thereby th…
High-Order Pooling for Graph Neural Networks with Tensor Decomposition
Chenqing Hua, Guillaume Rabusseau, Jian Tang
Graph Neural Networks (GNNs) are attracting growing attention due to their effectiveness and flexibility in modeling a variety of graph-structured data. Exiting GNN architectures u…
Neural Structured Prediction for Inductive Node Classification
Meng Qu, Huiyu Cai, Jian Tang
This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test g…
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation
Minkai Xu, Lantao Yu, Yang Song +3
Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machi…
Subgraph Retrieval Enhanced Model for Multi-hop Knowledge Base Question Answering
Jing Zhang, Xiaokang Zhang, Jifan Yu +4
Recent works on knowledge base question answering (KBQA) retrieve subgraphs for easier reasoning. A desired subgraph is crucial as a small one may exclude the answer but a large on…
Generative Coarse-Graining of Molecular Conformations
Wujie Wang, Minkai Xu, Chen Cai +5
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, s…
Make A Long Image Short: Adaptive Token Length for Vision Transformers
Yichen Zhu, Yuqin Zhu, Jie Du +4
The vision transformer splits each image into a sequence of tokens with fixed length and processes the tokens in the same way as words in natural language processing. More tokens n…
Implications of Topological Imbalance for Representation Learning on Biomedical Knowledge Graphs
Stephen Bonner, Ufuk Kirik, Ola Engkvist +2
Adoption of recently developed methods from machine learning has given rise to creation of drug-discovery knowledge graphs (KG) that utilize the interconnected nature of the domain…
Hereditary atomicity in integral domains
Jim Coykendall, Felix Gotti, Richard Hasenauer
If every subring of an integral domain is atomic, then we say that the latter is hereditarily atomic. In this paper, we study hereditarily atomic domains. First, we characterize wh…
How to transfer algorithmic reasoning knowledge to learn new algorithms?
Louis-Pascal A. C. Xhonneux, Andreea Deac, Petar Velickovic +1
Learning to execute algorithms is a fundamental problem that has been widely studied. Prior work~\cite{veli19neural} has shown that to enable systematic generalisation on graph alg…
Neural Algorithmic Reasoners are Implicit Planners
Andreea Deac, Petar Veličković, Ognjen Milinković +3
Implicit planning has emerged as an elegant technique for combining learned models of the world with end-to-end model-free reinforcement learning. We study the class of implicit pl…
CATRO: Channel Pruning via Class-Aware Trace Ratio Optimization
Wenzheng Hu, Zhengping Che, Ning Liu +4
Deep convolutional neural networks are shown to be overkill with high parametric and computational redundancy in many application scenarios, and an increasing number of works have…
Pre-training Molecular Graph Representation with 3D Geometry
Shengchao Liu, Hanchen Wang, Weiyang Liu +3
Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, b…
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction
Hangrui Bi, Hengyi Wang, Chence Shi +3
Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction pr…
Self-supervised Graph-level Representation Learning with Local and Global Structure
Minghao Xu, Hang Wang, Bingbing Ni +2
This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material dis…
Learning Gradient Fields for Molecular Conformation Generation
Chence Shi, Shitong Luo, Minkai Xu +1
We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing mach…