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This paper proposes a new two-step procedure for sparse-view tomographic image reconstruction. It is called RISING, since it combines an early-stopped Rapid Iterative Solver with a subsequent Iteration Network-based Gaining step. So far, regularized iterative methods have widely been used for X-ray computed tomography image reconstruction from low-sampled data, since they converge to a sparse solution in a suitable domain, as upheld by the Compressed Sensing theory. Unfortunately, their use is practically limited by their high computational cost which imposes to perform only a few iterations in the available time for clinical exams. Data-driven methods, using neural networks to post-process a coarse and noisy image obtained from geometrical algorithms, have been recently studied and appreciated for both their computational speed and accurate reconstructions. However, there is no evidence, neither theoretically nor numerically, that neural networks based algorithms solve the mathematical inverse problem modeling the tomographic reconstruction process. In our two-step approach, the first phase executes very few iterations of a regularized model-based algorithm whereas the second step completes the missing iterations by means of a neural network. The resulting hybrid deep-variational framework preserves the convergence properties of the iterative method and, at the same time, it exploits the computational speed and flexibility of a data-driven approach. Experiments performed on a simulated and a real data set confirm the numerical and visual accuracy of the reconstructed RISING images in short computational times.

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Numerous sand dust image enhancement algorithms have been proposed in recent years. To our best acknowledge, however, most methods evaluated their performance with no-reference way using few selected real-world images from internet. It is unclear how to quantitatively analysis the performance of the algorithms in a supervised way and how we could gauge the progress in the field. Moreover, due to the absence of large-scale benchmark datasets, there are no well-known reports of data-driven based method for sand dust image enhancement up till now. To advance the development of deep learning-based algorithms for sand dust image reconstruction, while enabling supervised objective evaluation of algorithm performance. In this paper, we presented a comprehensive perceptual study and analysis of real-world sand dust images, then constructed a Sand-dust Image Reconstruction Benchmark (SIRB) for training Convolutional Neural Networks (CNNs) and evaluating algorithms performance. In addition, we adopted the existing image transformation neural network trained on SIRB as baseline to illustrate the generalization of SIRB for training CNNs. Finally, we conducted the qualitative and quantitative evaluation to demonstrate the performance and limitations of the state-of-the-arts (SOTA), which shed light on future research in sand dust image reconstruction.

In this work, we aim to consider the application of contrastive learning in the scenario of the recommendation system adequately, making it more suitable for recommendation task. We propose a learning paradigm called supervised contrastive learning(SCL) to support the graph convolutional neural network. Specifically, we will calculate the similarity between different nodes in user side and item side respectively during data preprocessing, and then when applying contrastive learning, not only will the augmented views be regarded as the positive samples, but also a certain number of similar samples will be regarded as the positive samples, which is different with SimCLR that treats other samples in a batch as negative samples. We apply SCL on the most advanced LightGCN. In addition, in order to consider the uncertainty of node interaction, we also propose a new data augment method called node replication. Empirical research and ablation study on Gowalla, Yelp2018, Amazon-Book datasets prove the effectiveness of SCL and node replication, which improve the accuracy of recommendations and robustness to interactive noise.

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.

Despite the recent progress, the existing multi-view unsupervised feature selection methods mostly suffer from two limitations. First, they generally utilize either cluster structure or similarity structure to guide the feature selection, neglecting the possibility of a joint formulation with mutual benefits. Second, they often learn the similarity structure by either global structure learning or local structure learning, lacking the capability of graph learning with both global and local structural awareness. In light of this, this paper presents a joint multi-view unsupervised feature selection and graph learning (JMVFG) approach. Particularly, we formulate the multi-view feature selection with orthogonal decomposition, where each target matrix is decomposed into a view-specific basis matrix and a view-consistent cluster indicator. Cross-space locality preservation is incorporated to bridge the cluster structure learning in the projected space and the similarity learning (i.e., graph learning) in the original space. Further, a unified objective function is presented to enable the simultaneous learning of the cluster structure, the global and local similarity structures, and the multi-view consistency and inconsistency, upon which an alternating optimization algorithm is developed with theoretically proved convergence. Extensive experiments demonstrate the superiority of our approach for both multi-view feature selection and graph learning tasks.

In this paper, we consider the challenging task of simultaneously locating and recovering multiple hands from single 2D image. Previous studies either focus on single hand reconstruction or solve this problem in a multi-stage way. Moreover, the conventional two-stage pipeline firstly detects hand areas, and then estimates 3D hand pose from each cropped patch. To reduce the computational redundancy in preprocessing and feature extraction, we propose a concise but efficient single-stage pipeline. Specifically, we design a multi-head auto-encoder structure for multi-hand reconstruction, where each head network shares the same feature map and outputs the hand center, pose and texture, respectively. Besides, we adopt a weakly-supervised scheme to alleviate the burden of expensive 3D real-world data annotations. To this end, we propose a series of losses optimized by a stage-wise training scheme, where a multi-hand dataset with 2D annotations is generated based on the publicly available single hand datasets. In order to further improve the accuracy of the weakly supervised model, we adopt several feature consistency constraints in both single and multiple hand settings. Specifically, the keypoints of each hand estimated from local features should be consistent with the re-projected points predicted from global features. Extensive experiments on public benchmarks including FreiHAND, HO3D, InterHand2.6M and RHD demonstrate that our method outperforms the state-of-the-art model-based methods in both weakly-supervised and fully-supervised manners.

This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test graphs. This problem has been extensively studied with graph neural networks (GNNs) by learning effective node representations, as well as traditional structured prediction methods for modeling the structured output of node labels, e.g., conditional random fields (CRFs). In this paper, we present a new approach called the Structured Proxy Network (SPN), which combines the advantages of both worlds. SPN defines flexible potential functions of CRFs with GNNs. However, learning such a model is nontrivial as it involves optimizing a maximin game with high-cost inference. Inspired by the underlying connection between joint and marginal distributions defined by Markov networks, we propose to solve an approximate version of the optimization problem as a proxy, which yields a near-optimal solution, making learning more efficient. Extensive experiments on two settings show that our approach outperforms many competitive baselines.

Decreasing projection views to lower X-ray radiation dose usually leads to severe streak artifacts. To improve image quality from sparse-view data, a Multi-domain Integrative Swin Transformer network (MIST-net) was developed in this article. First, MIST-net incorporated lavish domain features from data, residual-data, image, and residual-image using flexible network architectures, where residual-data and residual-image sub-network was considered as data consistency module to eliminate interpolation and reconstruction errors. Second, a trainable edge enhancement filter was incorporated to detect and protect image edges. Third, a high-quality reconstruction Swin transformer (i.e., Recformer) was designed to capture image global features. The experiment results on numerical and real cardiac clinical datasets with 48-views demonstrated that our proposed MIST-net provided better image quality with more small features and sharp edges than other competitors.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Graph Neural Networks (GNNs) are widely used for analyzing graph-structured data. Most GNN methods are highly sensitive to the quality of graph structures and usually require a perfect graph structure for learning informative embeddings. However, the pervasiveness of noise in graphs necessitates learning robust representations for real-world problems. To improve the robustness of GNN models, many studies have been proposed around the central concept of Graph Structure Learning (GSL), which aims to jointly learn an optimized graph structure and corresponding representations. Towards this end, in the presented survey, we broadly review recent progress of GSL methods for learning robust representations. Specifically, we first formulate a general paradigm of GSL, and then review state-of-the-art methods classified by how they model graph structures, followed by applications that incorporate the idea of GSL in other graph tasks. Finally, we point out some issues in current studies and discuss future directions.

Deep learning techniques have received much attention in the area of image denoising. However, there are substantial differences in the various types of deep learning methods dealing with image denoising. Specifically, discriminative learning based on deep learning can ably address the issue of Gaussian noise. Optimization models based on deep learning are effective in estimating the real noise. However, there has thus far been little related research to summarize the different deep learning techniques for image denoising. In this paper, we offer a comparative study of deep techniques in image denoising. We first classify the deep convolutional neural networks (CNNs) for additive white noisy images; the deep CNNs for real noisy images; the deep CNNs for blind denoising and the deep CNNs for hybrid noisy images, which represents the combination of noisy, blurred and low-resolution images. Then, we analyze the motivations and principles of the different types of deep learning methods. Next, we compare the state-of-the-art methods on public denoising datasets in terms of quantitative and qualitative analysis. Finally, we point out some potential challenges and directions of future research.

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