W. H. Shen

Hongfan Gao, Wangmeng Shen, Xiangfei Qiu et al.

Probabilistic time series imputation has been widely applied in real-world scenarios due to its ability for uncertainty estimation and denoising diffusion probabilistic models~(DDPMs) have achieved great success in probabilistic time series imputation tasks with its power to model complex distributions. However, current DDPM-based probabilistic time series imputation methodologies are confronted with two types of challenges: 1)\textit{The backbone modules of the denoising parts are not capable of achieving sequence modeling with low time complexity.} 2)~\textit{The architecture of denoising modules can not handle the dependencies in the time series data effectively.} To address the first challenge, we explore the potential of state space model, namely Mamba, as the backbone denoising module for DDPMs. To tackle the second challenge, we carefully devise several SSM-based blocks for time series data modeling. Experimental results demonstrate that our approach can achieve state-of-the-art time series imputation results on multiple real-world datasets. Our datasets and code are available at \href{https://github.com/decisionintelligence/SSD-TS/}{https://github.com/decisionintelligence/SSD-TS/}

Qingsong Zhong, Haomin Yu, Yan Lin et al.

Structure-Based drug design (SBDD) has emerged as a popular approach in drug discovery, leveraging three-dimensional protein structures to generate drug ligands. However, existing generative models encounter several key challenges: (1) incorporating boundary condition constraints, (2) integrating hierarchical structural conditions, and (3) ensuring spatial modeling fidelity. To address these limitations, we propose SculptDrug, a spatial condition-aware generative model based on Bayesian flow networks (BFNs). First, SculptDrug follows a BFN-based framework and employs a progressive denoising strategy to ensure spatial modeling fidelity, iteratively refining atom positions while enhancing local interactions for precise spatial alignment. Second, we introduce a Boundary Awareness Block that incorporates protein surface constraints into the generative process to ensure that generated ligands are geometrically compatible with the target protein. Third, we design a Hierarchical Encoder that captures global structural context while preserving fine-grained molecular interactions, ensuring overall consistency and accurate ligand-protein conformations. We evaluate SculptDrug on the CrossDocked dataset, and experimental results demonstrate that SculptDrug outperforms state-of-the-art baselines, highlighting the effectiveness of spatial condition-aware modeling.