6 accepted papers
Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined collective variables that are often difficult to identify, restricting their ability to model complex swi…
Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is significantly limited by substantial computational costs, which severely restrict accessible timescales for many…
Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on specific tasks, such as linker design or scaffold hopping, e…
Molecular representation learning has shown great success in advancing AI-based drug discovery. A key insight of many recent works is that the 3D geometric structure of molecules provides essential information about their physicochemical properties. Recently, denoising diffusion probabilistic models…
Recently, the pretrain-finetuning paradigm has attracted tons of attention in graph learning community due to its power of alleviating the lack of labels problem in many real-world applications. Current studies use existing techniques, such as weight constraint, representation constraint, which are…
HyperGraph Convolutional Neural Networks (HGCNNs) have demonstrated their potential in modeling high-order relations preserved in graph-structured data. However, most existing convolution filters are localized and determined by the pre-defined initial hypergraph topology, neglecting to explore impli…