Qi Xie

Xingang Peng, Shitong Luo, Jiaqi Guan et al. · mit

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by considering the structure of protein pockets. This setting posts fundamental computational challenges in sampling new chemical compounds that could satisfy multiple geometrical constraints imposed by pockets. Previous sampling algorithms either sample in the graph space or only consider the 3D coordinates of atoms while ignoring other detailed chemical structures such as bond types and functional groups. To address the challenge, we develop Pocket2Mol, an E(3)-equivariant generative network composed of two modules: 1) a new graph neural network capturing both spatial and bonding relationships between atoms of the binding pockets and 2) a new efficient algorithm which samples new drug candidates conditioned on the pocket representations from a tractable distribution without relying on MCMC. Experimental results demonstrate that molecules sampled from Pocket2Mol achieve significantly better binding affinity and other drug properties such as druglikeness and synthetic accessibility.

Jiahong Fu, Hong Wang, Qi Xie et al.

Although current deep learning-based methods have gained promising performance in the blind single image super-resolution (SISR) task, most of them mainly focus on heuristically constructing diverse network architectures and put less emphasis on the explicit embedding of the physical generation mechanism between blur kernels and high-resolution (HR) images. To alleviate this issue, we propose a model-driven deep neural network, called KXNet, for blind SISR. Specifically, to solve the classical SISR model, we propose a simple-yet-effective iterative algorithm. Then by unfolding the involved iterative steps into the corresponding network module, we naturally construct the KXNet. The main specificity of the proposed KXNet is that the entire learning process is fully and explicitly integrated with the inherent physical mechanism underlying this SISR task. Thus, the learned blur kernel has clear physical patterns and the mutually iterative process between blur kernel and HR image can soundly guide the KXNet to be evolved in the right direction. Extensive experiments on synthetic and real data finely demonstrate the superior accuracy and generality of our method beyond the current representative state-of-the-art blind SISR methods. Code is available at: https://github.com/jiahong-fu/KXNet.

Zihong Sun, Hong Wang, Qi Xie et al.

Retinal vessel segmentation is of great clinical significance for the diagnosis of many eye-related diseases, but it is still a formidable challenge due to the intricate vascular morphology. With the skillful characterization of the translation symmetry existing in retinal vessels, convolutional neural networks (CNNs) have achieved great success in retinal vessel segmentation. However, the rotation-and-scale symmetry, as a more widespread image prior in retinal vessels, fails to be characterized by CNNs. Therefore, we propose a rotation-and-scale equivariant Fourier parameterized convolution (RSF-Conv) specifically for retinal vessel segmentation, and provide the corresponding equivariance analysis. As a general module, RSF-Conv can be integrated into existing networks in a plug-and-play manner while significantly reducing the number of parameters. For instance, we replace the traditional convolution filters in U-Net and Iter-Net with RSF-Convs, and faithfully conduct comprehensive experiments. RSF-Conv+U-Net and RSF-Conv+Iter-Net not only have slight advantages under in-domain evaluation, but more importantly, outperform all comparison methods by a significant margin under out-of-domain evaluation. It indicates the remarkable generalization of RSF-Conv, which holds greater practical clinical significance for the prevalent cross-device and cross-hospital challenges in clinical practice. To comprehensively demonstrate the effectiveness of RSF-Conv, we also apply RSF-Conv+U-Net and RSF-Conv+Iter-Net to retinal artery/vein classification and achieve promising performance as well, indicating its clinical application potential.

Xinyi Liu, Feiyu Tan, Qi Xie et al.

Burst image processing (BIP), which captures and integrates multiple frames into a single high-quality image, is widely used in consumer cameras. As a typical BIP task, Burst Image Super-Resolution (BISR) has achieved notable progress through deep learning in recent years. Existing BISR methods typically involve three key stages: alignment, upsampling, and fusion, often in varying orders and implementations. Among these stages, alignment is particularly critical for ensuring accurate feature matching and further reconstruction. However, existing methods often rely on techniques such as deformable convolutions and optical flow to realize alignment, which either focus only on local transformations or lack theoretical grounding, thereby limiting their performance. To alleviate these issues, we propose a novel framework for BISR, featuring an equivariant convolution-based alignment, ensuring consistent transformations between the image and feature domains. This enables the alignment transformation to be learned via explicit supervision in the image domain and easily applied in the feature domain in a theoretically sound way, effectively improving alignment accuracy. Additionally, we design an effective reconstruction module with advanced deep architectures for upsampling and fusion to obtain the final BISR result. Extensive experiments on BISR benchmarks show the superior performance of our approach in both quantitative metrics and visual quality.

Man Zhou, Keyu Yan, Jinshan Pan et al.

Guided image super-resolution (GISR) aims to obtain a high-resolution (HR) target image by enhancing the spatial resolution of a low-resolution (LR) target image under the guidance of a HR image. However, previous model-based methods mainly takes the entire image as a whole, and assume the prior distribution between the HR target image and the HR guidance image, simply ignoring many non-local common characteristics between them. To alleviate this issue, we firstly propose a maximal a posterior (MAP) estimation model for GISR with two types of prior on the HR target image, i.e., local implicit prior and global implicit prior. The local implicit prior aims to model the complex relationship between the HR target image and the HR guidance image from a local perspective, and the global implicit prior considers the non-local auto-regression property between the two images from a global perspective. Secondly, we design a novel alternating optimization algorithm to solve this model for GISR. The algorithm is in a concise framework that facilitates to be replicated into commonly used deep network structures. Thirdly, to reduce the information loss across iterative stages, the persistent memory mechanism is introduced to augment the information representation by exploiting the Long short-term memory unit (LSTM) in the image and feature spaces. In this way, a deep network with certain interpretation and high representation ability is built. Extensive experimental results validate the superiority of our method on a variety of GISR tasks, including Pan-sharpening, depth image super-resolution, and MR image super-resolution.

Xinyi Liu, Qi Xie, Qian Zhao et al.

Motivated by their recent advances, deep learning techniques have been widely applied to low-light image enhancement (LIE) problem. Among which, Retinex theory based ones, mostly following a decomposition-adjustment pipeline, have taken an important place due to its physical interpretation and promising performance. However, current investigations on Retinex based deep learning are still not sufficient, ignoring many useful experiences from traditional methods. Besides, the adjustment step is either performed with simple image processing techniques, or by complicated networks, both of which are unsatisfactory in practice. To address these issues, we propose a new deep learning framework for the LIE problem. The proposed framework contains a decomposition network inspired by algorithm unrolling, and adjustment networks considering both global brightness and local brightness sensitivity. By virtue of algorithm unrolling, both implicit priors learned from data and explicit priors borrowed from traditional methods can be embedded in the network, facilitate to better decomposition. Meanwhile, the consideration of global and local brightness can guide designing simple yet effective network modules for adjustment. Besides, to avoid manually parameter tuning, we also propose a self-supervised fine-tuning strategy, which can always guarantee a promising performance. Experiments on a series of typical LIE datasets demonstrated the effectiveness of the proposed method, both quantitatively and visually, as compared with existing methods.