现代优化策略，例如进化算法，蚂蚁菌落算法，贝叶斯优化技术等。带有几个参数，可在优化过程中引导其行为。为了获得高性能算法实例，已经开发了自动化算法配置技术。最受欢迎的工具之一是IRACE，它可以评估顺序种族中的配置，利用迭代统计测试来丢弃性能不佳的配置。在比赛结束时，使用贪婪的截断选择，从未丢弃的幸存者配置中选择了一组精英配置。我们研究两种替代选择方法：一种是保持最佳幸存者，并从一组幸存者中随机选择其余配置，而另一个则应用熵以最大程度地提高精英的多样性。这些方法经过测试，用于调整蚂蚁菌落优化算法，以解决旅行销售人员问题以及二次分配问题，并为满足性问题调整精确的树搜索求解器。实验结果表明，与IRACE的默认选择相比，测试的基准测试结果有所改善。此外，获得的结果表明，非专业人士可以获得多种算法配置，这鼓励我们探索更广泛的解决方案以了解算法的行为。

我们展示IohexPerimener，Iohprofiler项目的实验模块，旨在为基准测试迭代优化启发式提供易于使用和高度可定制的工具箱，例如进化和遗传算法，本地搜索算法，贝叶斯优化技术等。Iohexperimenter可以用作独立工具或作为基准管道的一部分，用于使用IOHPOFILER（如IOHANALYZER）的其他组件，该模块用于交互式性能分析​​和可视化。 iohExperimenter在优化问题和求解器之间提供了有效的接口，同时允许优化过程的粒度测井。这些日志与现有的交互式数据分析工具完全兼容，这显着加快了基准管道的部署。 iohexperimener的主要组成部分是构建定制的问题套件和各种日志记录选项的环境，允许用户转向数据记录的粒度。

准确预测短期OD矩阵（即，从各种来源到目的地的乘客流量的分布）是地铁系统中的一个重要任务。由于许多影响因素的不断变化的性质和实时延迟数据收集问题，这是强大的挑战性。最近，已经提出了一些基于学习的基于学习的模型，以便在乘车和高速公路中进行OD矩阵预测。然而，由于其不同的先验知识和上下文设置，这些模型不能充分捕获地铁网络中的站点之间的复杂时空相关性。在本文中，我们提出了一个混合框架多视图Trgru来解决OD Metro Matrix预测。特别是，它使用三个模块来模拟三个流动变化模式：最近的趋势，日常趋势，每周趋势。在每个模块中，基于每个站的嵌入的多视图表示被构造并馈送到基于变压器的门控复发结构，以通过全球自我注意机制捕获不同站的OD流的动态空间依赖性。在三种大型现实世界地铁数据集上进行了广泛的实验，证明了我们的多视图Trgru在其他竞争对手的优越性。

基准和性能分析在理解迭代优化启发式（IOHS）的行为中发挥着重要作用，例如本地搜索算法，遗传和进化算法，贝叶斯优化算法等。然而，这项任务涉及手动设置，执行和分析实验单独的基础，这是艰苦的，可以通过通用和设计精心设计的平台来缓解。为此，我们提出了Iohanalyzer，一种用于分析，比较和可视化IOH的性能数据的新用户友好的工具。在R和C ++中实现，Iohanalyzer是完全开源的。它可以在Cran和GitHub上获得。 Iohanalyzer提供有关固定目标运行时间的详细统计信息以及具有实际值的Codomain，单目标优化任务的基准算法的固定预算性能。例如，在多个基准问题上的性能聚合是可能的，例如以经验累积分布函数的形式。 Iohanalyzer在其他性能分析包上的主要优点是其高度交互式设计，允许用户指定对其实验最有用的性能测量，范围和粒度，以及不仅分析性能迹线，还可以分析演变动态状态参数。 Iohanalyzer可以直接从主基准平台处理性能数据，包括Coco平台，JOVERRAD，SOS平台和iohExperenter。提供R编程接口，供用户更倾向于对实现的功能进行更精细的控制。

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.