Continual graph learning routinely finds its role in a variety of real-world applications where the graph data with different tasks come sequentially. Despite the success of prior works, it still faces great challenges. On the one hand, existing methods work with the zero-curvature Euclidean space, and largely ignore the fact that curvature varies over the coming graph sequence. On the other hand, continual learners in the literature rely on abundant labels, but labeling graph in practice is particularly hard especially for the continuously emerging graphs on-the-fly. To address the aforementioned challenges, we propose to explore a challenging yet practical problem, the self-supervised continual graph learning in adaptive Riemannian spaces. In this paper, we propose a novel self-supervised Riemannian Graph Continual Learner (RieGrace). In RieGrace, we first design an Adaptive Riemannian GCN (AdaRGCN), a unified GCN coupled with a neural curvature adapter, so that Riemannian space is shaped by the learnt curvature adaptive to each graph. Then, we present a Label-free Lorentz Distillation approach, in which we create teacher-student AdaRGCN for the graph sequence. The student successively performs intra-distillation from itself and inter-distillation from the teacher so as to consolidate knowledge without catastrophic forgetting. In particular, we propose a theoretically grounded Generalized Lorentz Projection for the contrastive distillation in Riemannian space. Extensive experiments on the benchmark datasets show the superiority of RieGrace, and additionally, we investigate on how curvature changes over the graph sequence.

在时间图上的表示学习吸引了大量的研究注意力，因为它在各种各样的现实应用程序中的基本重要性。尽管许多研究成功地获得了时间依赖的表示，但它仍然面临重大挑战。一方面，大多数现有方法都以一定的曲率限制了嵌入空间。然而，实际上，潜在的几何形状随着时间的推移而变化的曲率超球，零曲率欧几里得和负曲率双曲空间发生了变化。另一方面，这些方法通常需要丰富的标签来学习时间表示，从而明显限制了它们在真实应用程序的未标记图中的广泛使用。为了弥合这一差距，我们首次尝试研究一般的Riemannian空间中自我监督的时间图表示学习的问题，从而支持随时间变化的曲率在超球，欧几里得和双曲线空间之间转移。在本文中，我们提出了一种新颖的自我监督的Riemannian图神经网络（SEXTRGNN）。具体而言，我们设计了具有理论上的时间编码的曲率变化的Riemannian GNN，并随着时间的推移制定功能性曲率，以模拟正，零和负曲率空间之间的演变转换。为了启用自我监督的学习，我们提出了一种新颖的重新处理自我对比的方法，探索Riemannian空间本身而无需增强，并提出了一种基于边缘的自我监督的曲率学习，并使用RICCI曲率进行。广泛的实验表明了SelfRGNN的优越性，此外，案例研究表明了现实中时间图的时变曲率。

图表表示学习近年来收到了增加的注意。大多数现有方法忽略了图形结构的复杂性，并限制了单个恒定曲率表示空间中的图形，这仅适用于特定类型的图形结构。此外，这些方法遵循监督或半监督的学习范例，从而显着限制其在实际应用中的未标记图中的部署。为了解决这些上述限制，我们首次尝试研究混合曲率空间中的自我监督的图表表示学习。在本文中，我们提出了一种新颖的自我监督的混合曲率图神经网络（SelfMGNN）。我们不是在一个单一的恒定曲率空间上工作，我们通过多个riemannian组件空间的笛卡尔乘积构建混合曲率空间，并设计分层注意机制，用于学习和融合这些组件空间的表示。为了实现自我超标学习，我们提出了一种新的双重对比方法。混合曲率的黎曼空间实际上为对比学习提供了多个黎曼观点。我们介绍了一个riemananian投影机来揭示这些观点，并利用精心设计的riemananian判别者，以便在里莫安尼亚视图中单独和跨越对比学习。最后，广泛的实验表明SelfMGNN捕获了现实中的复杂图形结构，优于最先进的基线。

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.