Bin Shao

Siyuan Liu, Yusong Wang, Tong Wang et al.

The identification of active binding drugs for target proteins (termed as drug-target interaction prediction) is the key challenge in virtual screening, which plays an essential role in drug discovery. Although recent deep learning-based approaches achieved better performance than molecular docking, existing models often neglect certain aspects of the intermolecular information, hindering the performance of prediction. We recognize this problem and propose a novel approach named Intermolecular Graph Transformer (IGT) that employs a dedicated attention mechanism to model intermolecular information with a three-way Transformer-based architecture. IGT outperforms state-of-the-art approaches by 9.1% and 20.5% over the second best for binding activity and binding pose prediction respectively, and shows superior generalization ability to unseen receptor proteins. Furthermore, IGT exhibits promising drug screening ability against SARS-CoV-2 by identifying 83.1% active drugs that have been validated by wet-lab experiments with near-native predicted binding poses.

Lianping Yang, Bin Shao, Ting Sun et al.

Most of the face hallucination methods are designed for complete inputs. They will not work well if the inputs are very tiny or contaminated by large occlusion. Inspired by this fact, we propose an obscured face hallucination network(OFHNet). The OFHNet consists of four parts: an inpainting network, an upsampling network, a discriminative network, and a fixed facial landmark detection network. The inpainting network restores the low-resolution(LR) obscured face images. The following upsampling network is to upsample the output of inpainting network. In order to ensure the generated high-resolution(HR) face images more photo-realistic, we utilize the discriminative network and the facial landmark detection network to better the result of upsampling network. In addition, we present a semantic structure loss, which makes the generated HR face images more pleasing. Extensive experiments show that our framework can restore the appealing HR face images from 1/4 missing area LR face images with a challenging scaling factor of 8x.