22 citations · 34 across the 6 of their papers we have counts for
6 papers
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform
Jonathan P. Mailoa, Zhaofeng Ye, Jiezhong Qiu +2
The generation of small molecule candidate (ligand) binding poses in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ig…
ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution
Lixue Cheng, Ziyi Yang, Changyu Hsieh +2
Directed evolution is a versatile technique in protein engineering that mimics the process of natural selection by iteratively alternating between mutagenesis and screening in orde…
Learning Large-scale Network Embedding from Representative Subgraph
Junsheng Kong, Weizhao Li, Ben Liao +6
We study the problem of large-scale network embedding, which aims to learn low-dimensional latent representations for network mining applications. Recent research in the field of n…
SPLDExtraTrees: Robust machine learning approach for predicting kinase inhibitor resistance
Ziyi Yang, Zhaofeng Ye, Yijia Xiao +2
Drug resistance is a major threat to the global health and a significant concern throughout the clinical treatment of diseases and drug development. The mutation in proteins that i…
Heterogeneous relational message passing networks for molecular dynamics simulations
Zun Wang, Chong Wang, Sibo Zhao +5
With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of…
Modeling Protein Using Large-scale Pretrain Language Model
Yijia Xiao, Jiezhong Qiu, Ziang Li +2
Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as d…