Shuyue Men

CBInformax: bioactivity-aware self-supervised molecular representation learning for molecular property and drug-drug interaction prediction.

It is suggested that incorporating bioactivity similarity during pretraining can enrich molecular representations and improve drug-drug interaction prediction and exhibit enhanced sensitivity in distinguishing structurally similar molecules with subtle chemical differences.

PR-GVAE: Property-Controllable Molecular Generation via Conditional Graph Variational Autoencoder

Molecular generation is a core task in drug discovery. Although existing deep generative models can produce valid molecular structures, they lack precise control over molecular properties such as lipophilicity (logP) and drug-likeness (QED). This paper proposes Property-Regularized Graph Variational Autoencoder (PR-GVA...

SynerMolNet: Molecular Representation and Attention Fusion for Cancer Drug Synergy Prediction