294 citations · 737 across the 61 of their papers we have counts for
9 papers · 1 filter
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…
USTEP: Spatio-Temporal Predictive Learning under A Unified View
Cheng Tan, Jue Wang, Zhangyang Gao +2
Spatio-temporal predictive learning plays a crucial role in self-supervised learning, with wide-ranging applications across a diverse range of fields. Previous approaches for tempo…
Quantifying the Knowledge in GNNs for Reliable Distillation into MLPs
Lirong Wu, Haitao Lin, Yufei Huang +1
To bridge the gaps between topology-aware Graph Neural Networks (GNNs) and inference-efficient Multi-Layer Perceptron (MLPs), GLNN proposes to distill knowledge from a well-trained…
Extracting Low-/High- Frequency Knowledge from Graph Neural Networks and Injecting it into MLPs: An Effective GNN-to-MLP Distillation Framework
Lirong Wu, Haitao Lin, Yufei Huang +2
Recent years have witnessed the great success of Graph Neural Networks (GNNs) in handling graph-related tasks. However, MLPs remain the primary workhorse for practical industrial a…
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration
Haitao Lin, Yufei Huang, Odin Zhang +4
In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based method…
OpenSTL: A Comprehensive Benchmark of Spatio-Temporal Predictive Learning
Cheng Tan, Siyuan Li, Zhangyang Gao +5
Spatio-temporal predictive learning is a learning paradigm that enables models to learn spatial and temporal patterns by predicting future frames from given past frames in an unsup…
Towards Reasonable Budget Allocation in Untargeted Graph Structure Attacks via Gradient Debias
Zihan Liu, Yun Luo, Lirong Wu +2
It has become cognitive inertia to employ cross-entropy loss function in classification related tasks. In the untargeted attacks on graph structure, the gradients derived from the…
Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy
Yufei Huang, Lirong Wu, Haitao Lin +3
Learning meaningful protein representation is important for a variety of biological downstream tasks such as structure-based drug design. Having witnessed the success of protein se…
Rethinking Explaining Graph Neural Networks via Non-parametric Subgraph Matching
Fang Wu, Siyuan Li, Xurui Jin +4
The success of graph neural networks (GNNs) provokes the question about explainability: ``Which fraction of the input graph is the most determinant of the prediction?'' Particularl…