2 papers
cs.LG2024
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
Sizhe Liu, Jun Xia, Lecheng Zhang +8
Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, th…
cs.LG2023
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction?
Jun Xia, Lecheng Zhang, Xiao Zhu +1
Molecular property prediction (MPP) is a crucial task in the drug discovery pipeline, which has recently gained considerable attention thanks to advances in deep neural networks. H…