13 citations · 52 across the 22 of their papers we have counts for
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Tokenizing Electron Cloud in Protein-Ligand Interaction Learning
Haitao Lin, Odin Zhang, Jia Xu +6
The affinity and specificity of protein-molecule binding directly impact functional outcomes, uncovering the mechanisms underlying biological regulation and signal transduction. Mo…
FlowTS: Time Series Generation via Rectified Flow
Yang Hu, Xiao Wang, Zezhen Ding +7
Diffusion-based models have significant achievements in time series generation but suffer from inefficient computation: solving high-dimensional ODEs/SDEs via iterative numerical s…
Learning to Model Graph Structural Information on MLPs via Graph Structure Self-Contrasting
Lirong Wu, Haitao Lin, Guojiang Zhao +2
Recent years have witnessed great success in handling graph-related tasks with Graph Neural Networks (GNNs). However, most existing GNNs are based on message passing to perform fea…
A Survey on Mixup Augmentations and Beyond
Xin Jin, Hongyu Zhu, Siyuan Li +6
As Deep Neural Networks have achieved thrilling breakthroughs in the past decade, data augmentations have garnered increasing attention as regularization techniques when massive la…
Teach Harder, Learn Poorer: Rethinking Hard Sample Distillation for GNN-to-MLP Knowledge Distillation
Lirong Wu, Yunfan Liu, Haitao Lin +2
To bridge the gaps between powerful Graph Neural Networks (GNNs) and lightweight Multi-Layer Perceptron (MLPs), GNN-to-MLP Knowledge Distillation (KD) proposes to distill knowledge…
The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges
Sitao Luan, Chenqing Hua, Qincheng Lu +11
Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to be the main reason for the superiority of…
Short-Long Convolutions Help Hardware-Efficient Linear Attention to Focus on Long Sequences
Zicheng Liu, Siyuan Li, Li Wang +3
To mitigate the computational complexity in the self-attention mechanism on long sequences, linear attention utilizes computation tricks to achieve linear complexity, while state s…
CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
Haitao Lin, Guojiang Zhao, Odin Zhang +7
Structure-based drug design (SBDD) aims to generate potential drugs that can bind to a target protein and is greatly expedited by the aid of AI techniques in generative models. How…
LongVQ: Long Sequence Modeling with Vector Quantization on Structured Memory
Zicheng Liu, Li Wang, Siyuan Li +3
Transformer models have been successful in various sequence processing tasks, but the self-attention mechanism's computational cost limits its practicality for long sequences. Alth…
Protein 3D Graph Structure Learning for Robust Structure-based Protein Property Prediction
Yufei Huang, Siyuan Li, Jin Su +9
Protein structure-based property prediction has emerged as a promising approach for various biological tasks, such as protein function prediction and sub-cellular location estimati…
Non-equispaced Fourier Neural Solvers for PDEs
Haitao Lin, Lirong Wu, Yongjie Xu +4
Solving partial differential equations is difficult. Recently proposed neural resolution-invariant models, despite their effectiveness and efficiency, usually require equispaced sp…
Discovering the Representation Bottleneck of Graph Neural Networks
Fang Wu, Siyuan Li, Stan Z. Li
Graph neural networks (GNNs) rely mainly on the message-passing paradigm to propagate node features and build interactions, and different graph learning problems require different…
Harnessing Hard Mixed Samples with Decoupled Regularizer
Zicheng Liu, Siyuan Li, Ge Wang +3
Mixup is an efficient data augmentation approach that improves the generalization of neural networks by smoothing the decision boundary with mixed data. Recently, dynamic mixup met…