no code implementations • 12 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.
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).
1 code implementation • 22 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.
1 code implementation • 16 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.
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.
no code implementations • ACL 2019 • Yitao Cai, Huiyu Cai, Xiaojun Wan
We create a multi-modal sarcasm detection dataset based on Twitter.