Search Results for author: Huiyu Cai

Found 6 papers, 3 papers with code

E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking

no code implementations12 Oct 2022 Yangtian Zhang, Huiyu Cai, Chence Shi, Bozitao Zhong, Jian Tang

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery.

Drug Discovery Protein Structure Prediction

Neural Structured Prediction for Inductive Node Classification

1 code implementation ICLR 2022 Meng Qu, Huiyu Cai, Jian Tang

This problem has been extensively studied with graph neural networks (GNNs) by learning effective node representations, as well as traditional structured prediction methods for modeling the structured output of node labels, e. g., conditional random fields (CRFs).

Classification Node Classification +1

Structured Multi-task Learning for Molecular Property Prediction

1 code implementation22 Feb 2022 Shengchao Liu, Meng Qu, Zuobai Zhang, Huiyu Cai, Jian Tang

However, in contrast to other domains, the performance of multi-task learning in drug discovery is still not satisfying as the number of labeled data for each task is too limited, which calls for additional data to complement the data scarcity.

Drug Discovery Graph Neural Network +5

TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery

1 code implementation16 Feb 2022 Zhaocheng Zhu, Chence Shi, Zuobai Zhang, Shengchao Liu, Minghao Xu, Xinyu Yuan, Yangtian Zhang, Junkun Chen, Huiyu Cai, Jiarui Lu, Chang Ma, Runcheng Liu, Louis-Pascal Xhonneux, Meng Qu, Jian Tang

However, lacking domain knowledge (e. g., which tasks to work on), standard benchmarks and data preprocessing pipelines are the main obstacles for machine learning researchers to work in this domain.

BIG-bench Machine Learning Drug Discovery +2

Multi-task Learning with Domain Knowledge for Molecular Property Prediction

no code implementations NeurIPS Workshop AI4Scien 2021 Shengchao Liu, Meng Qu, Zuobai Zhang, Huiyu Cai, Jian Tang

In this paper, we study multi-task learning for molecule property prediction in a different setting, where a relation graph between different tasks is available.

Drug Discovery Molecular Property Prediction +4

Cannot find the paper you are looking for? You can Submit a new open access paper.