787 citations · 2.6k across the 23 of their papers we have counts for
4 papers · 1 filter
Multi-task Bioassay Pre-training for Protein-ligand Binding Affinity Prediction
Jiaxian Yan, Zhaofeng Ye, Ziyi Yang +4
Protein-ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery. Recently, various deep learning-based models predict binding affinity by incorporating…
Towards Lightweight and Automated Representation Learning System for Networks
Yuyang Xie, Jiezhong Qiu, Laxman Dhulipala +4
We propose LIGHTNE 2.0, a cost-effective, scalable, automated, and high-quality network embedding system that scales to graphs with hundreds of billions of edges on a single machin…
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening
Jonathan P. Mailoa, Xin Li, Jiezhong Qiu +1
Recently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However,…
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…