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PengChuan Lei

dblp:381/6100 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2024
—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.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Artificial intelligence
1 paper
Graph learning · 100%

Topics — the 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning › graph neural network
graph transformer
0.812024
GTMGC: Using Graph Transformer to Predict Molecule's Ground-State Conformation · ICLR 2024
Bioinformatics and computational biology › structural bioinformatics › molecular structure prediction
molecular conformation prediction
0.812024
GTMGC: Using Graph Transformer to Predict Molecule's Ground-State Conformation · ICLR 2024
Bioinformatics and computational biology › molecular informatics
molecular representation learning
0.812024
GTMGC: Using Graph Transformer to Predict Molecule's Ground-State Conformation · ICLR 2024

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

self-attention · 1.5graph transformer · 1.5
YearPublicationVenuePosition
2024 GTMGC: Using Graph Transformer to Predict Molecule's Ground-State Conformation
abstract
The ground-state conformation of a molecule is often decisive for its properties. However, experimental or computational methods, such as density functional theory (DFT), are time-consuming and labor-intensive for obtaining this conformation. Deep learning (DL) based molecular representation learning (MRL) has made significant advancements in molecular modeling and has achieved remarkable results in various tasks. Consequently, it has emerged as a promising approach for directly predicting the ground-state conformation of molecules. In this regard, we introduce GTMGC, a novel network based on Graph-Transformer (GT) that seamlessly predicts the spatial configuration of molecules in a 3D space from their 2D topological architecture in an end-to-end manner. Moreover, we propose a novel self-attention mechanism called Molecule Structural Residual Self-Attention (MSRSA) for molecular structure modeling. This mechanism not only guarantees high model performance and easy implementation but also lends itself well to other molecular modeling tasks. Our method has been evaluated on the Molecule3D benchmark dataset and the QM9 dataset. Experimental results demonstrate that our approach achieves remarkable performance and outperforms current state-of-the-art methods as well as the widely used open-source software RDkit.
Guikun Xu, Yongquan Jiang, PengChuan Lei, Jim Chen
ICLR3