Ailu Fei

Mr. Ailu Fei

orcid

Research Focus & Metrics

Academic Career Length

3Years (2024-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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19 January 2024 in Molecules
Verified
Journal Article
Open access
PDF file
YHYajie Hao
Yajie Hao
XCXing Chen
Xing Chen
AFAilu Fei
Ailu Fei
QJQifeng Jia
Qifeng Jia
YCYu Chen
Yu Chen
LWLi Wang
Li Wang
Existing formats based on the simplified molecular input line entry system (SMILES) encoding and molecular graph structure are designed to encode the complete semantic and structural information of molecules. However, the physicochemical properties of molecules are complex, and a single encoding of molecular features from SMILES sequences or molecular graph structures cannot adequately represent molecular information. Aiming to address this problem, this study proposes a sequence graph cross-attention (SG-ATT) representation architecture for a molecular property prediction model to efficiently use domain knowledge to enhance molecular graph feature encoding and combine the features of molecular SMILES sequences. The SG-ATT fuses the two-dimensional molecular features so that the current model input molecular information contains molecular structure information and semantic information. The SG-ATT was tested on nine molecular property prediction tasks. Among them, the biggest SG-ATT model performance improvement was 4.5% on the BACE dataset, and the average model performance improvement was 1.83% on the full dataset. Additionally, specific model interpretability studies were conducted to showcase the performance of the SG-ATT model on different datasets. In-depth analysis was provided through case studies of in vitro validation. Finally, network tools for molecular property prediction were developed for the use of researchers.