arXiv subjects

Cheng Deng

Publications and source records attributed to Cheng Deng.

At least 91 records · Page 5Linked to original sources

arXiv2021

Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

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arXiv2021

AsySQN: Faster Vertical Federated Learning Algorithms with Better Computation Resource Utilization

Vertical federated learning (VFL) is an effective paradigm of training the emerging cross-organizational (e.g., different corporations, companies and organizations) collaborative learning with privacy preserving. Stochastic gradient descent (SGD) methods are the popular choices for training VFL models because of the low per-iteration computation. However, existing SGD-based VFL algorithms are communication-expensive due to a large number of communication rounds. Meanwhile, most existing VFL algorithms use synchronous computation which seriously hamper the computation resource utilization in real-world applications. To address the challenges of communication and computation resource utilization, we propose an asynchronous stochastic quasi-Newton (AsySQN) framework for VFL, under which three algorithms, i.e. AsySQN-SGD, -SVRG and -SAGA, are proposed. The proposed AsySQN-type algorithms making descent steps scaled by approximate (without calculating the inverse Hessian matrix explicitly) Hessian information convergence much faster than SGD-based methods in practice and thus can dramatically reduce the number of communication rounds. Moreover, the adopted asynchronous computation can make better use of the computation resource. We theoretically prove the convergence rates of our proposed algorithms for strongly convex problems. Extensive numerical experiments on real-word datasets demonstrate the lower communication costs and better computation resource utilization of our algorithms compared with state-of-the-art VFL algorithms.

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arXiv2021

Towards Improved and Interpretable Deep Metric Learning via Attentive Grouping

Grouping has been commonly used in deep metric learning for computing diverse features. However, current methods are prone to overfitting and lack interpretability. In this work, we propose an improved and interpretable grouping method to be integrated flexibly with any metric learning framework. Our method is based on the attention mechanism with a learnable query for each group. The query is fully trainable and can capture group-specific information when combined with the diversity loss. An appealing property of our method is that it naturally lends itself interpretability. The attention scores between the learnable query and each spatial position can be interpreted as the importance of that position. We formally show that our proposed grouping method is invariant to spatial permutations of features. When used as a module in convolutional neural networks, our method leads to translational invariance. We conduct comprehensive experiments to evaluate our method. Our quantitative results indicate that the proposed method outperforms prior methods consistently and significantly across different datasets, evaluation metrics, base models, and loss functions. For the first time to the best of our knowledge, our interpretation results clearly demonstrate that the proposed method enables the learning of distinct and diverse features across groups. The code is available on https://github.com/XinyiXuXD/DGML-master.

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arXiv2021

Group Contrastive Self-Supervised Learning on Graphs

We study self-supervised learning on graphs using contrastive methods. A general scheme of prior methods is to optimize two-view representations of input graphs. In many studies, a single graph-level representation is computed as one of the contrastive objectives, capturing limited characteristics of graphs. We argue that contrasting graphs in multiple subspaces enables graph encoders to capture more abundant characteristics. To this end, we propose a group contrastive learning framework in this work. Our framework embeds the given graph into multiple subspaces, of which each representation is prompted to encode specific characteristics of graphs. To learn diverse and informative representations, we develop principled objectives that enable us to capture the relations among both intra-space and inter-space representations in groups. Under the proposed framework, we further develop an attention-based representor function to compute representations that capture different substructures of a given graph. Built upon our framework, we extend two current methods into GroupCL and GroupIG, equipped with the proposed objective. Comprehensive experimental results show our framework achieves a promising boost in performance on a variety of datasets. In addition, our qualitative results show that features generated from our representor successfully capture various specific characteristics of graphs.

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arXiv2021

Domain-Smoothing Network for Zero-Shot Sketch-Based Image Retrieval

Zero-Shot Sketch-Based Image Retrieval (ZS-SBIR) is a novel cross-modal retrieval task, where abstract sketches are used as queries to retrieve natural images under zero-shot scenario. Most existing methods regard ZS-SBIR as a traditional classification problem and employ a cross-entropy or triplet-based loss to achieve retrieval, which neglect the problems of the domain gap between sketches and natural images and the large intra-class diversity in sketches. Toward this end, we propose a novel Domain-Smoothing Network (DSN) for ZS-SBIR. Specifically, a cross-modal contrastive method is proposed to learn generalized representations to smooth the domain gap by mining relations with additional augmented samples. Furthermore, a category-specific memory bank with sketch features is explored to reduce intra-class diversity in the sketch domain. Extensive experiments demonstrate that our approach notably outperforms the state-of-the-art methods in both Sketchy and TU-Berlin datasets. Our source code is publicly available at https://github.com/haowang1992/DSN.

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arXiv2021

Doubly Contrastive Deep Clustering

Deep clustering successfully provides more effective features than conventional ones and thus becomes an important technique in current unsupervised learning. However, most deep clustering methods ignore the vital positive and negative pairs introduced by data augmentation and further the significance of contrastive learning, which leads to suboptimal performance. In this paper, we present a novel Doubly Contrastive Deep Clustering (DCDC) framework, which constructs contrastive loss over both sample and class views to obtain more discriminative features and competitive results. Specifically, for the sample view, we set the class distribution of the original sample and its augmented version as positive sample pairs and set one of the other augmented samples as negative sample pairs. After that, we can adopt the sample-wise contrastive loss to pull positive sample pairs together and push negative sample pairs apart. Similarly, for the class view, we build the positive and negative pairs from the sample distribution of the class. In this way, two contrastive losses successfully constrain the clustering results of mini-batch samples in both sample and class level. Extensive experimental results on six benchmark datasets demonstrate the superiority of our proposed model against state-of-the-art methods. Particularly in the challenging dataset Tiny-ImageNet, our method leads 5.6\% against the latest comparison method. Our code will be available at \url{https://github.com/ZhiyuanDang/DCDC}.

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arXiv2021

Secure Bilevel Asynchronous Vertical Federated Learning with Backward Updating

Vertical federated learning (VFL) attracts increasing attention due to the emerging demands of multi-party collaborative modeling and concerns of privacy leakage. In the real VFL applications, usually only one or partial parties hold labels, which makes it challenging for all parties to collaboratively learn the model without privacy leakage. Meanwhile, most existing VFL algorithms are trapped in the synchronous computations, which leads to inefficiency in their real-world applications. To address these challenging problems, we propose a novel {\bf VF}L framework integrated with new {\bf b}ackward updating mechanism and {\bf b}ilevel asynchronous parallel architecture (VF{${\textbf{B}}^2$}), under which three new algorithms, including VF{${\textbf{B}}^2$}-SGD, -SVRG, and -SAGA, are proposed. We derive the theoretical results of the convergence rates of these three algorithms under both strongly convex and nonconvex conditions. We also prove the security of VF{${\textbf{B}}^2$} under semi-honest threat models. Extensive experiments on benchmark datasets demonstrate that our algorithms are efficient, scalable and lossless.

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arXiv2021

Faster Stochastic Quasi-Newton Methods

Stochastic optimization methods have become a class of popular optimization tools in machine learning. Especially, stochastic gradient descent (SGD) has been widely used for machine learning problems such as training neural networks due to low per-iteration computational complexity. In fact, the Newton or quasi-newton methods leveraging second-order information are able to achieve a better solution than the first-order methods. Thus, stochastic quasi-Newton (SQN) methods have been developed to achieve the better solution efficiently than the stochastic first-order methods by utilizing approximate second-order information. However, the existing SQN methods still do not reach the best known stochastic first-order oracle (SFO) complexity. To fill this gap, we propose a novel faster stochastic quasi-Newton method (SpiderSQN) based on the variance reduced technique of SIPDER. We prove that our SpiderSQN method reaches the best known SFO complexity of $\mathcal{O}(n+n^{1/2}ε^{-2})$ in the finite-sum setting to obtain an $ε$-first-order stationary point. To further improve its practical performance, we incorporate SpiderSQN with different momentum schemes. Moreover, the proposed algorithms are generalized to the online setting, and the corresponding SFO complexity of $\mathcal{O}(ε^{-3})$ is developed, which also matches the existing best result. Extensive experiments on benchmark datasets demonstrate that our new algorithms outperform state-of-the-art approaches for nonconvex optimization.

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arXiv2020

Incremental Embedding Learning via Zero-Shot Translation

Modern deep learning methods have achieved great success in machine learning and computer vision fields by learning a set of pre-defined datasets. Howerver, these methods perform unsatisfactorily when applied into real-world situations. The reason of this phenomenon is that learning new tasks leads the trained model quickly forget the knowledge of old tasks, which is referred to as catastrophic forgetting. Current state-of-the-art incremental learning methods tackle catastrophic forgetting problem in traditional classification networks and ignore the problem existing in embedding networks, which are the basic networks for image retrieval, face recognition, zero-shot learning, etc. Different from traditional incremental classification networks, the semantic gap between the embedding spaces of two adjacent tasks is the main challenge for embedding networks under incremental learning setting. Thus, we propose a novel class-incremental method for embedding network, named as zero-shot translation class-incremental method (ZSTCI), which leverages zero-shot translation to estimate and compensate the semantic gap without any exemplars. Then, we try to learn a unified representation for two adjacent tasks in sequential learning process, which captures the relationships of previous classes and current classes precisely. In addition, ZSTCI can easily be combined with existing regularization-based incremental learning methods to further improve performance of embedding networks. We conduct extensive experiments on CUB-200-2011 and CIFAR100, and the experiment results prove the effectiveness of our method. The code of our method has been released.

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arXiv2020

Fewer is More: A Deep Graph Metric Learning Perspective Using Fewer Proxies

Deep metric learning plays a key role in various machine learning tasks. Most of the previous works have been confined to sampling from a mini-batch, which cannot precisely characterize the global geometry of the embedding space. Although researchers have developed proxy- and classification-based methods to tackle the sampling issue, those methods inevitably incur a redundant computational cost. In this paper, we propose a novel Proxy-based deep Graph Metric Learning (ProxyGML) approach from the perspective of graph classification, which uses fewer proxies yet achieves better comprehensive performance. Specifically, multiple global proxies are leveraged to collectively approximate the original data points for each class. To efficiently capture local neighbor relationships, a small number of such proxies are adaptively selected to construct similarity subgraphs between these proxies and each data point. Further, we design a novel reverse label propagation algorithm, by which the neighbor relationships are adjusted according to ground-truth labels, so that a discriminative metric space can be learned during the process of subgraph classification. Extensive experiments carried out on widely-used CUB-200-2011, Cars196, and Stanford Online Products datasets demonstrate the superiority of the proposed ProxyGML over the state-of-the-art methods in terms of both effectiveness and efficiency. The source code is publicly available at https://github.com/YuehuaZhu/ProxyGML.

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arXiv2020

Privacy-Preserving Asynchronous Federated Learning Algorithms for Multi-Party Vertically Collaborative Learning

The privacy-preserving federated learning for vertically partitioned data has shown promising results as the solution of the emerging multi-party joint modeling application, in which the data holders (such as government branches, private finance and e-business companies) collaborate throughout the learning process rather than relying on a trusted third party to hold data. However, existing federated learning algorithms for vertically partitioned data are limited to synchronous computation. To improve the efficiency when the unbalanced computation/communication resources are common among the parties in the federated learning system, it is essential to develop asynchronous training algorithms for vertically partitioned data while keeping the data privacy. In this paper, we propose an asynchronous federated SGD (AFSGD-VP) algorithm and its SVRG and SAGA variants on the vertically partitioned data. Moreover, we provide the convergence analyses of AFSGD-VP and its SVRG and SAGA variants under the condition of strong convexity. We also discuss their model privacy, data privacy, computational complexities and communication costs. To the best of our knowledge, AFSGD-VP and its SVRG and SAGA variants are the first asynchronous federated learning algorithms for vertically partitioned data. Extensive experimental results on a variety of vertically partitioned datasets not only verify the theoretical results of AFSGD-VP and its SVRG and SAGA variants, but also show that our algorithms have much higher efficiency than the corresponding synchronous algorithms.

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arXiv2020

Projection & Probability-Driven Black-Box Attack

Generating adversarial examples in a black-box setting retains a significant challenge with vast practical application prospects. In particular, existing black-box attacks suffer from the need for excessive queries, as it is non-trivial to find an appropriate direction to optimize in the high-dimensional space. In this paper, we propose Projection & Probability-driven Black-box Attack (PPBA) to tackle this problem by reducing the solution space and providing better optimization. For reducing the solution space, we first model the adversarial perturbation optimization problem as a process of recovering frequency-sparse perturbations with compressed sensing, under the setting that random noise in the low-frequency space is more likely to be adversarial. We then propose a simple method to construct a low-frequency constrained sensing matrix, which works as a plug-and-play projection matrix to reduce the dimensionality. Such a sensing matrix is shown to be flexible enough to be integrated into existing methods like NES and Bandits$_{TD}$. For better optimization, we perform a random walk with a probability-driven strategy, which utilizes all queries over the whole progress to make full use of the sensing matrix for a less query budget. Extensive experiments show that our method requires at most 24% fewer queries with a higher attack success rate compared with state-of-the-art approaches. Finally, the attack method is evaluated on the real-world online service, i.e., Google Cloud Vision API, which further demonstrates our practical potentials.

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arXiv2020

Multi-task Collaborative Network for Joint Referring Expression Comprehension and Segmentation

Referring expression comprehension (REC) and segmentation (RES) are two highly-related tasks, which both aim at identifying the referent according to a natural language expression. In this paper, we propose a novel Multi-task Collaborative Network (MCN) to achieve a joint learning of REC and RES for the first time. In MCN, RES can help REC to achieve better language-vision alignment, while REC can help RES to better locate the referent. In addition, we address a key challenge in this multi-task setup, i.e., the prediction conflict, with two innovative designs namely, Consistency Energy Maximization (CEM) and Adaptive Soft Non-Located Suppression (ASNLS). Specifically, CEM enables REC and RES to focus on similar visual regions by maximizing the consistency energy between two tasks. ASNLS supresses the response of unrelated regions in RES based on the prediction of REC. To validate our model, we conduct extensive experiments on three benchmark datasets of REC and RES, i.e., RefCOCO, RefCOCO+ and RefCOCOg. The experimental results report the significant performance gains of MCN over all existing methods, i.e., up to +7.13% for REC and +11.50% for RES over SOTA, which well confirm the validity of our model for joint REC and RES learning.

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arXiv2019

Stacked Semantic-Guided Network for Zero-Shot Sketch-Based Image Retrieval

Zero-shot sketch-based image retrieval (ZS-SBIR) is a task of cross-domain image retrieval from a natural image gallery with free-hand sketch under a zero-shot scenario. Previous works mostly focus on a generative approach that takes a highly abstract and sparse sketch as input and then synthesizes the corresponding natural image. However, the intrinsic visual sparsity and large intra-class variance of the sketch make the learning of the conditional decoder more difficult and hence achieve unsatisfactory retrieval performance. In this paper, we propose a novel stacked semantic-guided network to address the unique characteristics of sketches in ZS-SBIR. Specifically, we devise multi-layer feature fusion networks that incorporate different intermediate feature representation information in a deep neural network to alleviate the intrinsic sparsity of sketches. In order to improve visual knowledge transfer from seen to unseen classes, we elaborate a coarse-to-fine conditional decoder that generates coarse-grained category-specific corresponding features first (taking auxiliary semantic information as conditional input) and then generates fine-grained instance-specific corresponding features (taking sketch representation as conditional input). Furthermore, regression loss and classification loss are utilized to preserve the semantic and discriminative information of the synthesized features respectively. Extensive experiments on the large-scale Sketchy dataset and TU-Berlin dataset demonstrate that our proposed approach outperforms state-of-the-art methods by more than 20\% in retrieval performance.

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arXiv2019

Semantic Adversarial Network for Zero-Shot Sketch-Based Image Retrieval

Zero-shot sketch-based image retrieval (ZS-SBIR) is a specific cross-modal retrieval task for retrieving natural images with free-hand sketches under zero-shot scenario. Previous works mostly focus on modeling the correspondence between images and sketches or synthesizing image features with sketch features. However, both of them ignore the large intra-class variance of sketches, thus resulting in unsatisfactory retrieval performance. In this paper, we propose a novel end-to-end semantic adversarial approach for ZS-SBIR. Specifically, we devise a semantic adversarial module to maximize the consistency between learned semantic features and category-level word vectors. Moreover, to preserve the discriminability of synthesized features within each training category, a triplet loss is employed for the generative module. Additionally, the proposed model is trained in an end-to-end strategy to exploit better semantic features suitable for ZS-SBIR. Extensive experiments conducted on two large-scale popular datasets demonstrate that our proposed approach remarkably outperforms state-of-the-art approaches by more than 12\% on Sketchy dataset and about 3\% on TU-Berlin dataset in the retrieval.

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arXiv2019

DistillHash: Unsupervised Deep Hashing by Distilling Data Pairs

Due to the high storage and search efficiency, hashing has become prevalent for large-scale similarity search. Particularly, deep hashing methods have greatly improved the search performance under supervised scenarios. In contrast, unsupervised deep hashing models can hardly achieve satisfactory performance due to the lack of reliable supervisory similarity signals. To address this issue, we propose a novel deep unsupervised hashing model, dubbed DistillHash, which can learn a distilled data set consisted of data pairs, which have confidence similarity signals. Specifically, we investigate the relationship between the initial noisy similarity signals learned from local structures and the semantic similarity labels assigned by a Bayes optimal classifier. We show that under a mild assumption, some data pairs, of which labels are consistent with those assigned by the Bayes optimal classifier, can be potentially distilled. Inspired by this fact, we design a simple yet effective strategy to distill data pairs automatically and further adopt a Bayesian learning framework to learn hash functions from the distilled data set. Extensive experimental results on three widely used benchmark datasets show that the proposed DistillHash consistently accomplishes the state-of-the-art search performance.

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arXiv2019

Pyramidal Person Re-IDentification via Multi-Loss Dynamic Training

Most existing Re-IDentification (Re-ID) methods are highly dependent on precise bounding boxes that enable images to be aligned with each other. However, due to the challenging practical scenarios, current detection models often produce inaccurate bounding boxes, which inevitably degenerate the performance of existing Re-ID algorithms. In this paper, we propose a novel coarse-to-fine pyramid model to relax the need of bounding boxes, which not only incorporates local and global information, but also integrates the gradual cues between them. The pyramid model is able to match at different scales and then search for the correct image of the same identity, even when the image pairs are not aligned. In addition, in order to learn discriminative identity representation, we explore a dynamic training scheme to seamlessly unify two losses and extract appropriate shared information between them. Experimental results clearly demonstrate that the proposed method achieves the state-of-the-art results on three datasets. Especially, our approach exceeds the current best method by 9.5% on the most challenging CUHK03 dataset.

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arXiv2019

Deep Spectral Clustering using Dual Autoencoder Network

The clustering methods have recently absorbed even-increasing attention in learning and vision. Deep clustering combines embedding and clustering together to obtain optimal embedding subspace for clustering, which can be more effective compared with conventional clustering methods. In this paper, we propose a joint learning framework for discriminative embedding and spectral clustering. We first devise a dual autoencoder network, which enforces the reconstruction constraint for the latent representations and their noisy versions, to embed the inputs into a latent space for clustering. As such the learned latent representations can be more robust to noise. Then the mutual information estimation is utilized to provide more discriminative information from the inputs. Furthermore, a deep spectral clustering method is applied to embed the latent representations into the eigenspace and subsequently clusters them, which can fully exploit the relationship between inputs to achieve optimal clustering results. Experimental results on benchmark datasets show that our method can significantly outperform state-of-the-art clustering approaches.

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