From the 1 of 8 linked papers with an AI index.
8 papers
A mixed precision algorithm for the matrix square root
Bowen Gao, Daniel Kressner, Meiyue Shao
The paper introduces a mixed‑precision method for computing matrix square roots that uses a low‑precision Schur decomposition followed by iterative refinement via an approximate Ne…
Learning Protein-Ligand Binding in Hyperbolic Space
Jianhui Wang, Wenyu Zhu, Bowen Gao +4
Protein-ligand binding prediction is central to virtual screening and affinity ranking, two fundamental tasks in drug discovery. While recent retrieval-based methods embed ligands…
SDrug: Bridging Protein Sequence and 3D Structure in Contrastive Representation Learning for Virtual Screening
Bowei He, Bowen Gao, Yankai Chen +5
Virtual screening (VS) is an essential task in drug discovery, focusing on the identification of small-molecule ligands that bind to specific protein pockets. Existing deep learnin…
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
Wenyu Zhu, Jianhui Wang, Bowen Gao +5
Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein…
Coder as Editor: Code-driven Interpretable Molecular Optimization
Wenyu Zhu, Chengzhu Li, Xiaohe Tian +7
Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in…
Mixed precision iterative refinement for least squares with linear equality constraints and generalized least squares problems
Bowen Gao, Yuxin Ma, Meiyue Shao
Recent development on mixed precision techniques has largely enhanced the performance of various linear algebra solvers, one of which being the solver for the least squares problem…