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Yuan-En Sun

dblp:404/6188 · DBLP profile ↗
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1ranked-venue papers
0as 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 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 · 100%

Topics — the 4 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning
graph construction
0.912025
A Theoretically-Principled Sparse, Connected, and Rigid Graph Representation of Molecules · ICLR 2025
Machine learning › Graph learning
graph neural network
0.912025
A Theoretically-Principled Sparse, Connected, and Rigid Graph Representation of Molecules · ICLR 2025
Machine learning › Graph learning › graph representation learning
molecular graph representation
0.912025
A Theoretically-Principled Sparse, Connected, and Rigid Graph Representation of Molecules · ICLR 2025
Bioinformatics and computational biology › molecular informatics
molecular modeling
0.312025
A Theoretically-Principled Sparse, Connected, and Rigid Graph Representation of Molecules · ICLR 2025

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

rigidity theory · 1.7graph construction · 1.7
YearPublicationVenuePosition
2025 A Theoretically-Principled Sparse, Connected, and Rigid Graph Representation of Molecules
abstract
Graph neural networks (GNNs) -- learn graph representations by exploiting the graph's sparsity, connectivity, and symmetries -- have become indispensable for learning geometric data like molecules. However, the most used graphs (e.g., radial cutoff graphs) in molecular modeling lack theoretical guarantees for achieving connectivity and sparsity simultaneously, which are essential for the performance and scalability of GNNs. Furthermore, existing widely used graph construction methods for molecules lack rigidity, limiting GNNs' ability to exploit graph nodes' spatial arrangement. In this paper, we introduce a new hyperparameter-free graph construction of molecules and beyond with sparsity, connectivity, and rigidity guarantees. Remarkably, our method consistently generates connected and sparse graphs with the edge-to-node ratio being bounded above by 3. Our graphs' rigidity guarantees that edge distances and dihedral angles are sufficient to uniquely determine the general spatial arrangements of atoms. We substantiate the effectiveness and efficiency of our proposed graphs in various molecular modeling benchmarks. Code is available at https://github.com/shihhsinwang0214/SCHull.
Shih-Hsin Wang, Justin M. Baker, Yuan-En Sun, Bao Wang 0001
ICLR4