在本文中，我们从优化的角度研究了对比度学习，旨在分析和解决现有的对比学习方法的基本问题，这些方法依靠大批量大小或大型矢量词典。我们考虑了对比度学习的全球目标，该目标将每个正对与锚点的所有负对对比。从优化的角度来看，我们解释了为什么诸如SIMCLR之类的现有方法需要大批量大小才能获得令人满意的结果。为了消除此类要求，我们提出了一种记忆有效的随机优化算法，用于求解名为SOGCLR的对比度学习的全局目标。我们表明，在足够数量的迭代次数之后，在合理条件下，其优化误差可以忽略不计，或者对于稍有不同的全局对比目标而减少。从经验上讲，我们证明具有小批量大小的SOGCLR（例如256）可以在Imagenet-1k上的自我监督学习任务上获得与具有较大批量大小（例如8192）的SIMCLR相似的性能。我们还试图证明所提出的优化技术是通用的，可以应用于解决其他对比损失，例如双峰对比度学习的双向对比损失。提出的方法是在我们开源的图书馆libauc（www.libauc.org）中实现的。

NDCG是标准化的折扣累积增益，是信息检索和机器学习中广泛使用的排名指标。但是，仍然缺乏最大化NDCG的有效且可证明的随机方法，尤其是对于深层模型。在本文中，我们提出了一种优化NDCG及其最高$ K $变体的原则方法。首先，我们制定了一个新颖的组成优化问题，以优化NDCG替代物，以及一个新型的双层构图优化问题，用于优化顶部$ K $ NDCG代理。然后，我们开发有效的随机算法，并为非凸目标提供可证明的收敛保证。与现有的NDCG优化方法不同，我们的算法量表的均量复杂性与迷你批量大小，而不是总项目的数量。为了提高深度学习的有效性，我们通过使用初始热身和停止梯度操作员进一步提出实用策略。多个数据集的实验结果表明，我们的方法在NDCG方面优于先前的排名方法。据我们所知，这是首次提出随机算法以优化具有可证明的收敛保证的NDCG。我们提出的方法在https://libauc.org/的libauc库中实现。

Accurate determination of a small molecule candidate (ligand) binding pose in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ignore the pocket flexibility of protein, while the more accurate pose generation using molecular dynamics is hindered by slow protein dynamics. We develop a tiered tensor transform (3T) algorithm to rapidly generate diverse protein-ligand complex conformations for both pose and affinity estimation in drug screening, requiring neither machine learning training nor lengthy dynamics computation, while maintaining both coarse-grain-like coordinated protein dynamics and atomistic-level details of the complex pocket. The 3T conformation structures we generate are closer to experimental co-crystal structures than those generated by docking software, and more importantly achieve significantly higher accuracy in active ligand classification than traditional ensemble docking using hundreds of experimental protein conformations. 3T structure transformation is decoupled from the system physics, making future usage in other computational scientific domains possible.

Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning (RL), but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality and outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.

Deep neural networks are vulnerable to adversarial attacks. In this paper, we take the role of investigators who want to trace the attack and identify the source, that is, the particular model which the adversarial examples are generated from. Techniques derived would aid forensic investigation of attack incidents and serve as deterrence to potential attacks. We consider the buyers-seller setting where a machine learning model is to be distributed to various buyers and each buyer receives a slightly different copy with same functionality. A malicious buyer generates adversarial examples from a particular copy $\mathcal{M}_i$ and uses them to attack other copies. From these adversarial examples, the investigator wants to identify the source $\mathcal{M}_i$. To address this problem, we propose a two-stage separate-and-trace framework. The model separation stage generates multiple copies of a model for a same classification task. This process injects unique characteristics into each copy so that adversarial examples generated have distinct and traceable features. We give a parallel structure which embeds a ``tracer'' in each copy, and a noise-sensitive training loss to achieve this goal. The tracing stage takes in adversarial examples and a few candidate models, and identifies the likely source. Based on the unique features induced by the noise-sensitive loss function, we could effectively trace the potential adversarial copy by considering the output logits from each tracer. Empirical results show that it is possible to trace the origin of the adversarial example and the mechanism can be applied to a wide range of architectures and datasets.

Video Super-Resolution (VSR) aims to restore high-resolution (HR) videos from low-resolution (LR) videos. Existing VSR techniques usually recover HR frames by extracting pertinent textures from nearby frames with known degradation processes. Despite significant progress, grand challenges are remained to effectively extract and transmit high-quality textures from high-degraded low-quality sequences, such as blur, additive noises, and compression artifacts. In this work, a novel Frequency-Transformer (FTVSR) is proposed for handling low-quality videos that carry out self-attention in a combined space-time-frequency domain. First, video frames are split into patches and each patch is transformed into spectral maps in which each channel represents a frequency band. It permits a fine-grained self-attention on each frequency band, so that real visual texture can be distinguished from artifacts. Second, a novel dual frequency attention (DFA) mechanism is proposed to capture the global frequency relations and local frequency relations, which can handle different complicated degradation processes in real-world scenarios. Third, we explore different self-attention schemes for video processing in the frequency domain and discover that a ``divided attention'' which conducts a joint space-frequency attention before applying temporal-frequency attention, leads to the best video enhancement quality. Extensive experiments on three widely-used VSR datasets show that FTVSR outperforms state-of-the-art methods on different low-quality videos with clear visual margins. Code and pre-trained models are available at https://github.com/researchmm/FTVSR.

Due to the issue that existing wireless sensor network (WSN)-based anomaly detection methods only consider and analyze temporal features, in this paper, a self-supervised learning-based anomaly node detection method based on an autoencoder is designed. This method integrates temporal WSN data flow feature extraction, spatial position feature extraction and intermodal WSN correlation feature extraction into the design of the autoencoder to make full use of the spatial and temporal information of the WSN for anomaly detection. First, a fully connected network is used to extract the temporal features of nodes by considering a single mode from a local spatial perspective. Second, a graph neural network (GNN) is used to introduce the WSN topology from a global spatial perspective for anomaly detection and extract the spatial and temporal features of the data flows of nodes and their neighbors by considering a single mode. Then, the adaptive fusion method involving weighted summation is used to extract the relevant features between different models. In addition, this paper introduces a gated recurrent unit (GRU) to solve the long-term dependence problem of the time dimension. Eventually, the reconstructed output of the decoder and the hidden layer representation of the autoencoder are fed into a fully connected network to calculate the anomaly probability of the current system. Since the spatial feature extraction operation is advanced, the designed method can be applied to the task of large-scale network anomaly detection by adding a clustering operation. Experiments show that the designed method outperforms the baselines, and the F1 score reaches 90.6%, which is 5.2% higher than those of the existing anomaly detection methods based on unsupervised reconstruction and prediction. Code and model are available at https://github.com/GuetYe/anomaly_detection/GLSL

With the increase in health consciousness, noninvasive body monitoring has aroused interest among researchers. As one of the most important pieces of physiological information, researchers have remotely estimated the heart rate (HR) from facial videos in recent years. Although progress has been made over the past few years, there are still some limitations, like the processing time increasing with accuracy and the lack of comprehensive and challenging datasets for use and comparison. Recently, it was shown that HR information can be extracted from facial videos by spatial decomposition and temporal filtering. Inspired by this, a new framework is introduced in this paper to remotely estimate the HR under realistic conditions by combining spatial and temporal filtering and a convolutional neural network. Our proposed approach shows better performance compared with the benchmark on the MMSE-HR dataset in terms of both the average HR estimation and short-time HR estimation. High consistency in short-time HR estimation is observed between our method and the ground truth.

Currently, most deep learning methods cannot solve the problem of scarcity of industrial product defect samples and significant differences in characteristics. This paper proposes an unsupervised defect detection algorithm based on a reconstruction network, which is realized using only a large number of easily obtained defect-free sample data. The network includes two parts: image reconstruction and surface defect area detection. The reconstruction network is designed through a fully convolutional autoencoder with a lightweight structure. Only a small number of normal samples are used for training so that the reconstruction network can be A defect-free reconstructed image is generated. A function combining structural loss and $\mathit{L}1$ loss is proposed as the loss function of the reconstruction network to solve the problem of poor detection of irregular texture surface defects. Further, the residual of the reconstructed image and the image to be tested is used as the possible region of the defect, and conventional image operations can realize the location of the fault. The unsupervised defect detection algorithm of the proposed reconstruction network is used on multiple defect image sample sets. Compared with other similar algorithms, the results show that the unsupervised defect detection algorithm of the reconstructed network has strong robustness and accuracy.

Transforming off-the-shelf deep neural network (DNN) models into dynamic multi-exit architectures can achieve inference and transmission efficiency by fragmenting and distributing a large DNN model in edge computing scenarios (e.g., edge devices and cloud servers). In this paper, we propose a novel backdoor attack specifically on the dynamic multi-exit DNN models. Particularly, we inject a backdoor by poisoning one DNN model's shallow hidden layers targeting not this vanilla DNN model but only its dynamically deployed multi-exit architectures. Our backdoored vanilla model behaves normally on performance and cannot be activated even with the correct trigger. However, the backdoor will be activated when the victims acquire this model and transform it into a dynamic multi-exit architecture at their deployment. We conduct extensive experiments to prove the effectiveness of our attack on three structures (ResNet-56, VGG-16, and MobileNet) with four datasets (CIFAR-10, SVHN, GTSRB, and Tiny-ImageNet) and our backdoor is stealthy to evade multiple state-of-the-art backdoor detection or removal methods.