Evaluating neural network performance is critical to deep neural network design but a costly procedure. Neural predictors provide an efficient solution by treating architectures as samples and learning to estimate their performance on a given task. However, existing predictors are task-dependent, predominantly estimating neural network performance on image classification benchmarks. They are also search-space dependent; each predictor is designed to make predictions for a specific architecture search space with predefined topologies and set of operations. In this paper, we propose a novel All-in-One Predictor (AIO-P), which aims to pretrain neural predictors on architecture examples from multiple, separate computer vision (CV) task domains and multiple architecture spaces, and then transfer to unseen downstream CV tasks or neural architectures. We describe our proposed techniques for general graph representation, efficient predictor pretraining and knowledge infusion techniques, as well as methods to transfer to downstream tasks/spaces. Extensive experimental results show that AIO-P can achieve Mean Absolute Error (MAE) and Spearman's Rank Correlation (SRCC) below 1% and above 0.5, respectively, on a breadth of target downstream CV tasks with or without fine-tuning, outperforming a number of baselines. Moreover, AIO-P can directly transfer to new architectures not seen during training, accurately rank them and serve as an effective performance estimator when paired with an algorithm designed to preserve performance while reducing FLOPs.

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.

General nonlinear sieve learnings are classes of nonlinear sieves that can approximate nonlinear functions of high dimensional variables much more flexibly than various linear sieves (or series). This paper considers general nonlinear sieve quasi-likelihood ratio (GN-QLR) based inference on expectation functionals of time series data, where the functionals of interest are based on some nonparametric function that satisfy conditional moment restrictions and are learned using multilayer neural networks. While the asymptotic normality of the estimated functionals depends on some unknown Riesz representer of the functional space, we show that the optimally weighted GN-QLR statistic is asymptotically Chi-square distributed, regardless whether the expectation functional is regular (root-$n$ estimable) or not. This holds when the data are weakly dependent beta-mixing condition. We apply our method to the off-policy evaluation in reinforcement learning, by formulating the Bellman equation into the conditional moment restriction framework, so that we can make inference about the state-specific value functional using the proposed GN-QLR method with time series data. In addition, estimating the averaged partial means and averaged partial derivatives of nonparametric instrumental variables and quantile IV models are also presented as leading examples. Finally, a Monte Carlo study shows the finite sample performance of the procedure

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.