5 accepted papers
RNA secondary structure forms the basis for folding and function, with non-canonical (NC) interactions indispensable for catalysis, regulation, and molecular recognition. Despite their importance, predicting NC base pairs remains challenging due to the absence of a standardized benchmark for systema…
In batch multi-objective Bayesian optimization (MOBO), it is often desirable to identify the whole Pareto optimal set, especially when considering the complicated interplay between different design criteria and constraints. This poses unique challenges in acquiring batches of both high quality and d…
Drug discovery is crucial for identifying candidate drugs for various diseases. However, its low success rate often results in a scarcity of annotations, posing a few-shot learning problem. Existing methods primarily focus on single-scale features, overlooking the hierarchical molecular structures t…
Block-wise missing data poses significant challenges in real-world data imputation tasks. Compared to scattered missing data, block-wise gaps exacerbate adverse effects on subsequent analytic and machine learning tasks, as the lack of local neighboring elements significantly reduces the interpolatio…
This paper proposes a spatiotemporal deep learning framework, Trajectory-based Graph Neural Network (TrGNN), that mines the underlying causality of flows from historical vehicle trajectories and incorporates that into road traffic prediction. The vehicle trajectory transition patterns are studied to…