Effective molecular representation learning is crucial for accurate molecular property prediction. Recently, numerous self-supervised learning (SSL) approaches leveraging 3D GNNs have been developed to capture comprehensive 3D structural information for drug discovery. However, e…
The traditional "one drug, one target" paradigm of structure-based drug design (SBDD) frequently proves inadequate for treating multifactorial diseases such as cancer and neurodegenerative disorders, owing to compensatory signaling pathways and the emergence of drug resistance. W…
The community has recently developed various training-time defenses to counter neural backdoors introduced through data poisoning. In light of the observation that a model learns poisonous samples responsible for the backdoor easier than benign samples, these approaches either us…
Abstract Background Patients with locoregionally advanced nasopharyngeal carcinoma (LA-NPC) exhibit heterogeneous short-term responses despite induction chemotherapy plus concurrent chemoradiotherapy, and effective plasma protein prognostic markers are lacking. This study aimed t…