Zhaohui Zhang

Shuke Zhang, Yanzhao Jin, Tianmeng Liu et al.

Efficient and effective drug-target binding affinity (DTBA) prediction is a challenging task due to the limited computational resources in practical applications and is a crucial basis for drug screening. Inspired by the good representation ability of graph neural networks (GNNs), we propose a simple-structured GNN model named SS-GNN to accurately predict DTBA. By constructing a single undirected graph based on a distance threshold to represent protein-ligand interactions, the scale of the graph data is greatly reduced. Moreover, ignoring covalent bonds in the protein further reduces the computational cost of the model. The GNN-MLP module takes the latent feature extraction of atoms and edges in the graph as two mutually independent processes. We also develop an edge-based atom-pair feature aggregation method to represent complex interactions and a graph pooling-based method to predict the binding affinity of the complex. We achieve state-of-the-art prediction performance using a simple model (with only 0.6M parameters) without introducing complicated geometric feature descriptions. SS-GNN achieves Pearson's Rp=0.853 on the PDBbind v2016 core set, outperforming state-of-the-art GNN-based methods by 5.2%. Moreover, the simplified model structure and concise data processing procedure improve the prediction efficiency of the model. For a typical protein-ligand complex, affinity prediction takes only 0.2 ms. All codes are freely accessible at https://github.com/xianyuco/SS-GNN.

Anil Armagan, Guillermo Garcia-Hernando, Seungryul Baek et al.

We study how well different types of approaches generalise in the task of 3D hand pose estimation under single hand scenarios and hand-object interaction. We show that the accuracy of state-of-the-art methods can drop, and that they fail mostly on poses absent from the training set. Unfortunately, since the space of hand poses is highly dimensional, it is inherently not feasible to cover the whole space densely, despite recent efforts in collecting large-scale training datasets. This sampling problem is even more severe when hands are interacting with objects and/or inputs are RGB rather than depth images, as RGB images also vary with lighting conditions and colors. To address these issues, we designed a public challenge (HANDS'19) to evaluate the abilities of current 3D hand pose estimators (HPEs) to interpolate and extrapolate the poses of a training set. More exactly, HANDS'19 is designed (a) to evaluate the influence of both depth and color modalities on 3D hand pose estimation, under the presence or absence of objects; (b) to assess the generalisation abilities w.r.t. four main axes: shapes, articulations, viewpoints, and objects; (c) to explore the use of a synthetic hand model to fill the gaps of current datasets. Through the challenge, the overall accuracy has dramatically improved over the baseline, especially on extrapolation tasks, from 27mm to 13mm mean joint error. Our analyses highlight the impacts of: Data pre-processing, ensemble approaches, the use of a parametric 3D hand model (MANO), and different HPE methods/backbones.

Zhaohui Zhang, Shipeng Xie, Mingxiu Chen et al.

Hand pose estimation from 3D depth images, has been explored widely using various kinds of techniques in the field of computer vision. Though, deep learning based method improve the performance greatly recently, however, this problem still remains unsolved due to lack of large datasets, like ImageNet or effective data synthesis methods. In this paper, we propose HandAugment, a method to synthesize image data to augment the training process of the neural networks. Our method has two main parts: First, We propose a scheme of two-stage neural networks. This scheme can make the neural networks focus on the hand regions and thus to improve the performance. Second, we introduce a simple and effective method to synthesize data by combining real and synthetic image together in the image space. Finally, we show that our method achieves the first place in the task of depth-based 3D hand pose estimation in HANDS 2019 challenge.