no code implementations • 30 Nov 2023 • Jiaxian Yan, Zaixi Zhang, Kai Zhang, Qi Liu
This model is then paired with GPU-accelerated sampling algorithms.
1 code implementation • 20 Jun 2023 • Zaixi Zhang, Jiaxian Yan, Qi Liu, Enhong Chen, Marinka Zitnik
Recent developments in geometric deep learning, focusing on the integration and processing of 3D geometric data, coupled with the availability of accurate protein 3D structure predictions from tools like AlphaFold, have greatly advanced the field of structure-based drug design.
1 code implementation • 8 Jun 2023 • Jiaxian Yan, Zhaofeng Ye, ZiYi Yang, Chengqiang Lu, Shengyu Zhang, Qi Liu, Jiezhong Qiu
By introducing multi-task pre-training to treat the prediction of different affinity labels as different tasks and classifying relative rankings between samples from the same bioassay, MBP learns robust and transferrable structural knowledge from our new ChEMBL-Dock dataset with varied and noisy labels.
1 code implementation • Nature Machine Intelligence 2022 • Yuquan Li, Chang-Yu Hsieh, Ruiqiang Lu, Xiaoqing Gong, Xiaorui Wang, Pengyong Li, Shuo Liu, Yanan Tian, Dejun Jiang, Jiaxian Yan, Qifeng Bai, Huanxiang Liu, Shengyu Zhang, Xiaojun Yao
In fact, the pursuit of high prediction performance on a limited number of datasets has crystallized their architectures and hyperparameters, making them lose advantage in repurposing to new data generated in drug discovery.
Ranked #1 on Drug Discovery on ToxCast (Toxicity Forecaster)