最近的研究表明，在将图神经网络应用于多元时间序列预测中，其中时间序列的相互作用被描述为图形结构，并且变量表示为图节点。沿着这一行，现有方法通常假定确定图神经网络的聚合方式的图形结构（或邻接矩阵）是根据定义或自学来固定的。但是，变量的相互作用在现实情况下可以是动态的和进化的。此外，如果在不同的时间尺度上观察到时间序列的相互作用序列的相互作用大不相同。为了使图形神经网络具有灵活而实用的图结构，在本文中，我们研究了如何对时间序列的进化和多尺度相互作用进行建模。特别是，我们首先提供与扩张的卷积配合的层次图结构，以捕获时间序列之间的比例特定相关性。然后，以经常性的方式构建了一系列邻接矩阵，以表示每一层的不断发展的相关性。此外，提供了一个统一的神经网络来集成上述组件以获得最终预测。这样，我们可以同时捕获成对的相关性和时间依赖性。最后，对单步和多步骤预测任务的实验证明了我们方法比最新方法的优越性。

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.

For Prognostics and Health Management (PHM) of Lithium-ion (Li-ion) batteries, many models have been established to characterize their degradation process. The existing empirical or physical models can reveal important information regarding the degradation dynamics. However, there is no general and flexible methods to fuse the information represented by those models. Physics-Informed Neural Network (PINN) is an efficient tool to fuse empirical or physical dynamic models with data-driven models. To take full advantage of various information sources, we propose a model fusion scheme based on PINN. It is implemented by developing a semi-empirical semi-physical Partial Differential Equation (PDE) to model the degradation dynamics of Li-ion-batteries. When there is little prior knowledge about the dynamics, we leverage the data-driven Deep Hidden Physics Model (DeepHPM) to discover the underlying governing dynamic models. The uncovered dynamics information is then fused with that mined by the surrogate neural network in the PINN framework. Moreover, an uncertainty-based adaptive weighting method is employed to balance the multiple learning tasks when training the PINN. The proposed methods are verified on a public dataset of Li-ion Phosphate (LFP)/graphite batteries.

Non-line-of-sight (NLOS) imaging aims to reconstruct the three-dimensional hidden scenes from the data measured in the line-of-sight, which uses photon time-of-flight information encoded in light after multiple diffuse reflections. The under-sampled scanning data can facilitate fast imaging. However, the resulting reconstruction problem becomes a serious ill-posed inverse problem, the solution of which is of high possibility to be degraded due to noises and distortions. In this paper, we propose two novel NLOS reconstruction models based on curvature regularization, i.e., the object-domain curvature regularization model and the dual (i.e., signal and object)-domain curvature regularization model. Fast numerical optimization algorithms are developed relying on the alternating direction method of multipliers (ADMM) with the backtracking stepsize rule, which are further accelerated by GPU implementation. We evaluate the proposed algorithms on both synthetic and real datasets, which achieve state-of-the-art performance, especially in the compressed sensing setting. All our codes and data are available at https://github.com/Duanlab123/CurvNLOS.

Masked image modeling (MIM) has shown great promise for self-supervised learning (SSL) yet been criticized for learning inefficiency. We believe the insufficient utilization of training signals should be responsible. To alleviate this issue, we introduce a conceptually simple yet learning-efficient MIM training scheme, termed Disjoint Masking with Joint Distillation (DMJD). For disjoint masking (DM), we sequentially sample multiple masked views per image in a mini-batch with the disjoint regulation to raise the usage of tokens for reconstruction in each image while keeping the masking rate of each view. For joint distillation (JD), we adopt a dual branch architecture to respectively predict invisible (masked) and visible (unmasked) tokens with superior learning targets. Rooting in orthogonal perspectives for training efficiency improvement, DM and JD cooperatively accelerate the training convergence yet not sacrificing the model generalization ability. Concretely, DM can train ViT with half of the effective training epochs (3.7 times less time-consuming) to report competitive performance. With JD, our DMJD clearly improves the linear probing classification accuracy over ConvMAE by 5.8%. On fine-grained downstream tasks like semantic segmentation, object detection, etc., our DMJD also presents superior generalization compared with state-of-the-art SSL methods. The code and model will be made public at https://github.com/mx-mark/DMJD.

Reinforcement learning (RL) is one of the most important branches of AI. Due to its capacity for self-adaption and decision-making in dynamic environments, reinforcement learning has been widely applied in multiple areas, such as healthcare, data markets, autonomous driving, and robotics. However, some of these applications and systems have been shown to be vulnerable to security or privacy attacks, resulting in unreliable or unstable services. A large number of studies have focused on these security and privacy problems in reinforcement learning. However, few surveys have provided a systematic review and comparison of existing problems and state-of-the-art solutions to keep up with the pace of emerging threats. Accordingly, we herein present such a comprehensive review to explain and summarize the challenges associated with security and privacy in reinforcement learning from a new perspective, namely that of the Markov Decision Process (MDP). In this survey, we first introduce the key concepts related to this area. Next, we cover the security and privacy issues linked to the state, action, environment, and reward function of the MDP process, respectively. We further highlight the special characteristics of security and privacy methodologies related to reinforcement learning. Finally, we discuss the possible future research directions within this area.

Detecting abrupt changes in data distribution is one of the most significant tasks in streaming data analysis. Although many unsupervised Change-Point Detection (CPD) methods have been proposed recently to identify those changes, they still suffer from missing subtle changes, poor scalability, or/and sensitive to noise points. To meet these challenges, we are the first to generalise the CPD problem as a special case of the Change-Interval Detection (CID) problem. Then we propose a CID method, named iCID, based on a recent Isolation Distributional Kernel (IDK). iCID identifies the change interval if there is a high dissimilarity score between two non-homogeneous temporal adjacent intervals. The data-dependent property and finite feature map of IDK enabled iCID to efficiently identify various types of change points in data streams with the tolerance of noise points. Moreover, the proposed online and offline versions of iCID have the ability to optimise key parameter settings. The effectiveness and efficiency of iCID have been systematically verified on both synthetic and real-world datasets.

In the new era of personalization, learning the heterogeneous treatment effect (HTE) becomes an inevitable trend with numerous applications. Yet, most existing HTE estimation methods focus on independently and identically distributed observations and cannot handle the non-stationarity and temporal dependency in the common panel data setting. The treatment evaluators developed for panel data, on the other hand, typically ignore the individualized information. To fill the gap, in this paper, we initialize the study of HTE estimation in panel data. Under different assumptions for HTE identifiability, we propose the corresponding heterogeneous one-side and two-side synthetic learner, namely H1SL and H2SL, by leveraging the state-of-the-art HTE estimator for non-panel data and generalizing the synthetic control method that allows flexible data generating process. We establish the convergence rates of the proposed estimators. The superior performance of the proposed methods over existing ones is demonstrated by extensive numerical studies.

Video-language pre-training has advanced the performance of various downstream video-language tasks. However, most previous methods directly inherit or adapt typical image-language pre-training paradigms to video-language pre-training, thus not fully exploiting the unique characteristic of video, i.e., temporal. In this paper, we propose a Hierarchical Temporal-Aware video-language pre-training framework, HiTeA, with two novel pre-training tasks for modeling cross-modal alignment between moments and texts as well as the temporal relations of video-text pairs. Specifically, we propose a cross-modal moment exploration task to explore moments in videos, which results in detailed video moment representation. Besides, the inherent temporal relations are captured by aligning video-text pairs as a whole in different time resolutions with multi-modal temporal relation exploration task. Furthermore, we introduce the shuffling test to evaluate the temporal reliance of datasets and video-language pre-training models. We achieve state-of-the-art results on 15 well-established video-language understanding and generation tasks, especially on temporal-oriented datasets (e.g., SSv2-Template and SSv2-Label) with 8.6% and 11.1% improvement respectively. HiTeA also demonstrates strong generalization ability when directly transferred to downstream tasks in a zero-shot manner. Models and demo will be available on ModelScope.

The typical way for relation extraction is fine-tuning large pre-trained language models on task-specific datasets, then selecting the label with the highest probability of the output distribution as the final prediction. However, the usage of the Top-k prediction set for a given sample is commonly overlooked. In this paper, we first reveal that the Top-k prediction set of a given sample contains useful information for predicting the correct label. To effectively utilizes the Top-k prediction set, we propose Label Graph Network with Top-k Prediction Set, termed as KLG. Specifically, for a given sample, we build a label graph to review candidate labels in the Top-k prediction set and learn the connections between them. We also design a dynamic $k$-selection mechanism to learn more powerful and discriminative relation representation. Our experiments show that KLG achieves the best performances on three relation extraction datasets. Moreover, we observe that KLG is more effective in dealing with long-tailed classes.