32 citations · 62 across the 5 of their papers we have counts for
5 papers
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
Yangtian Zhang, Huiyu Cai, Chence Shi +2
In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, wher…
Neural Structured Prediction for Inductive Node Classification
Meng Qu, Huiyu Cai, Jian Tang
This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test g…
Structured Multi-task Learning for Molecular Property Prediction
Shengchao Liu, Meng Qu, Zuobai Zhang +2
Multi-task learning for molecular property prediction is becoming increasingly important in drug discovery. However, in contrast to other domains, the performance of multi-task lea…
TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
Zhaocheng Zhu, Chence Shi, Zuobai Zhang +12
Machine learning has huge potential to revolutionize the field of drug discovery and is attracting increasing attention in recent years. However, lacking domain knowledge (e.g., wh…
An Analysis of Pedestrians' Behavior in Emergency Evacuation Using Cellular Automata Simulation
Zhiguo Zhou, Huiyu Cai, Zhixuan Zhou
To minimize property loss and death count in terror attacks and other emergent scenarios, attention given to timely and effective evacuation cannot be enough. Due to limited evacua…