Exploring Fragment Adding Strategies to Enhance Molecule Pretraining in AI-Driven Drug Discovery

The effectiveness of AI-driven drug discovery can be enhanced by pretraining on small molecules. However, the conventional masked language model pretraining techniques are not suitable for molecule pretraining due to the limited vocabulary size and the non-sequential structure of molecules. To overc...

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Bibliographic Details

Published in:	Big Data Mining and Analytics
Main Authors:	Zhaoxu Meng, Cheng Chen, Xuan Zhang, Wei Zhao, Xuefeng Cui
Format:	Article
Language:	English
Published:	Tsinghua University Press 2024-09-01
Subjects:	pretraining information retrieval drug discovery virtual screening molecule property prediction
Online Access:	https://www.sciopen.com/article/10.26599/BDMA.2024.9020003