Pengkang Guo

dblp:421/0366 · DBLP profile ↗
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1ranked-venue papers
1as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 first-author · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
Graph learning · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 81% Computational science and engineering · 19%

Topics — the 5 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning
graph neural network
0.912025
Boosting Protein Graph Representations through Static-Dynamic Fusion · ICML 2025
Machine learning › Graph learning › graph neural network › heterogeneous graph neural network
multi-relational graph neural network
0.912025
Boosting Protein Graph Representations through Static-Dynamic Fusion · ICML 2025
Bioinformatics and computational biology › structural biology
protein structure and function
0.912025
Boosting Protein Graph Representations through Static-Dynamic Fusion · ICML 2025
Computational science and engineering › computational chemistry › molecular simulation
molecular dynamics
0.312025
Boosting Protein Graph Representations through Static-Dynamic Fusion · ICML 2025
Bioinformatics and computational biology › protein analysis
protein-ligand interaction
0.312025
Boosting Protein Graph Representations through Static-Dynamic Fusion · ICML 2025

Methods — techniques the papers use, named apart from their topics

static-dynamic fusion · 1.7relational graph neural network · 1.7
YearPublicationVenuePosition
2025 Boosting Protein Graph Representations through Static-Dynamic Fusion
abstract
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.
Pengkang Guo, Bruno E. Correia, Pierre Vandergheynst, Daniel Probst
ICML1