MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker Joints. (arXiv:2401.16771v1 [cs.LG])

Molecular core structures and R-groups are essential concepts in drug
development. Integration of these concepts with conventional graph pre-training
approaches can promote deeper understanding in molecules. We propose MolPLA, a
novel pre-training framework that employs masked graph contrastive learning in
understanding the underlying decomposable parts inmolecules that implicate
their core structure and peripheral R-groups. Furthermore, we formulate an
additional framework that grants MolPLA the ability to help chemists find
replaceable R-groups in lead optimization scenarios. Experimental results on
molecular property …

arxiv concepts core cs.lg development drug development framework graph integration molecules novel pre-training pretraining promote training understanding