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  4. Boosting Protein Graph Representations through Static-Dynamic Fusion
 
conference paper

Boosting Protein Graph Representations through Static-Dynamic Fusion

Guo, Pengkang  
•
Ferreira de Sousa Correia, Bruno  
•
Vandergheynst, Pierre  
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2025
Proceedings of the 42nd International Conference on Machine Learning [forthcoming publication]
42nd International Conference on Machine Learning

Machine learning for protein modeling faces significant challenges due to proteins' inherently dynamic nature, yet most graph-based machine learning methods rely solely on static structural information. Recently, the growing availability of molecular dynamics trajectories provides new opportunities for understanding the dynamic behavior of proteins; however, computational methods for utilizing this dynamic information remain limited. We propose a novel graph representation that integrates both static structural information and dynamic correlations from molecular dynamics trajectories, enabling more comprehensive modeling of proteins. By applying relational graph neural networks (RGNNs) to process this heterogeneous representation, we demonstrate significant improvements over structure-based approaches across three distinct tasks: atomic adaptability prediction, binding site detection, and binding affinity prediction. Our results validate that combining static and dynamic information provides complementary signals for understanding protein-ligand interactions, offering new possibilities for drug design and structural biology applications.

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Type
conference paper
Author(s)
Guo, Pengkang  

EPFL

Ferreira de Sousa Correia, Bruno  

EPFL

Vandergheynst, Pierre  

EPFL

Probst, Daniel  
Date Issued

2025

Published in
Proceedings of the 42nd International Conference on Machine Learning [forthcoming publication]
Series title/Series vol.

Proceedings of Machine Learning Research; 267

ISSN (of the series)

2640-3498

Subjects

Graph Neural Networks

•

Protein Modeling

•

Molecular Dynamics

•

Heterogeneous Graph

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LTS2  
LPDI  
Event nameEvent acronymEvent placeEvent date
42nd International Conference on Machine Learning

ICML 2025

Vancouver, Canada

2025-07-13 - 2025-07-19

Available on Infoscience
June 13, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/251302
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