Ying Zhang

Yujie Zeng, Wenlong He, Ihor Vasyltsov et al.

Recently, Graph Neural Network based Force Field (GNNFF) models are widely used in Molecular Dynamics (MD) simulation, which is one of the most cost-effective means in semiconductor material research. However, even such models provide high accuracy in energy and force Mean Absolute Error (MAE) over trained (in-distribution) datasets, they often become unstable during long-time MD simulation when used for out-of-distribution datasets. In this paper, we propose a feature correlation based method for GNNFF models to enhance the stability of MD simulation. We reveal the negative relationship between feature correlation and the stability of GNNFF models, and design a loss function with a dynamic loss coefficient scheduler to reduce edge feature correlation that can be applied in general GNNFF training. We also propose an empirical metric to evaluate the stability in MD simulation. Experiments show our method can significantly improve stability for GNNFF models especially in out-of-distribution data with less than 3% computational overhead. For example, we can ensure the stable MD simulation time from 0.03ps to 10ps for Allegro model.

Hu Gao, Jing Yang, Ying Zhang et al.

Image restoration is the task of aiming to obtain a high-quality image from a corrupt input image, such as deblurring and deraining. In image restoration, it is typically necessary to maintain a complex balance between spatial details and contextual information. Although a multi-stage network can optimally balance these competing goals and achieve significant performance, this also increases the system's complexity. In this paper, we propose a mountain-shaped single-stage design base on a simple U-Net architecture, which removes or replaces unnecessary nonlinear activation functions to achieve the above balance with low system complexity. Specifically, we propose a feature fusion middleware (FFM) mechanism as an information exchange component between the encoder-decoder architectural levels. It seamlessly integrates upper-layer information into the adjacent lower layer, sequentially down to the lowest layer. Finally, all information is fused into the original image resolution manipulation level. This preserves spatial details and integrates contextual information, ensuring high-quality image restoration. In addition, we propose a multi-head attention middle block (MHAMB) as a bridge between the encoder and decoder to capture more global information and surpass the limitations of the receptive field of CNNs. Extensive experiments demonstrate that our approach, named as M3SNet, outperforms previous state-of-the-art models while using less than half the computational costs, for several image restoration tasks, such as image deraining and deblurring.

Yujin Chen, Zhigang Tu, Di Kang et al.

Reconstructing a 3D hand from a single-view RGB image is challenging due to various hand configurations and depth ambiguity. To reliably reconstruct a 3D hand from a monocular image, most state-of-the-art methods heavily rely on 3D annotations at the training stage, but obtaining 3D annotations is expensive. To alleviate reliance on labeled training data, we propose S2HAND, a self-supervised 3D hand reconstruction network that can jointly estimate pose, shape, texture, and the camera viewpoint. Specifically, we obtain geometric cues from the input image through easily accessible 2D detected keypoints. To learn an accurate hand reconstruction model from these noisy geometric cues, we utilize the consistency between 2D and 3D representations and propose a set of novel losses to rationalize outputs of the neural network. For the first time, we demonstrate the feasibility of training an accurate 3D hand reconstruction network without relying on manual annotations. Our experiments show that the proposed method achieves comparable performance with recent fully-supervised methods while using fewer supervision data.