5 accepted papers
Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS) enables the high-throughput acquisition of fragment fingerprints, these spectra often reflect higher-order interaction
Understanding genotype-phenotype relationships is pivotal for advancing biomedical research, drug discovery, and precision medicine. With the rise of high-throughput cellular imaging, it is essential to tightly integrate high-content cellular morphology with structured biological knowledge to extrac
Drug-drug interaction (DDI) prediction is pivotal for drug safety and clinical decision-making. Recently, subgraph-based methods utilizing knowledge graphs (KGs) and domain information have achieved promising results by extracting informative subgraphs for DDI prediction. However, existing subgraph
Spatial transcriptomics (ST) links gene expression to tissue architecture and enables predicting spatial expression from H&E-stained whole-slide images (WSIs). However, existing spot- or slide-level predictors focus on single-spot features or pairwise relations, failing to capture high-order, many-t
Virtual Screening (VS) is vital for drug discovery but struggles with low hit rates and high computational costs. While Active Learning (AL) has shown promise in improving the efficiency of VS, traditional methods rely on inflexible and handcrafted heuristics, limiting adaptability in complex chemic…