P. Zan

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.

Label efficient antibody specific epitope prediction by cluster balanced uncertainty sampling

DILI Prediction Using Molecular Fingerprints and ChemBERTa

Drug-induced liver injury (DILI) is a major cause of drug development failure and post-marketing withdrawal. Accurate computational prediction of hepatotoxicity is hindered by complex biological mechanisms and scarce labeled toxicity data. Although pretrained molecular language models like ChemBERTa perform well in mol...