Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Conferences, Workshops, Symposiums, and Seminars
  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  
Show more
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.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

ICML_2025_Pengkang_Guo_LTS2_LPDI.pdf

Type

Main Document

Version

http://purl.org/coar/version/c_970fb48d4fbd8a85

Access type

openaccess

License Condition

CC BY

Size

7.24 MB

Format

Adobe PDF

Checksum (MD5)

58670918ccd68fd4e6f97e5023d4b438

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés