与靶蛋白具有高结合亲和力的药物样分子的产生仍然是药物发现中的一项困难和资源密集型任务。现有的方法主要采用强化学习，马尔可夫采样或以高斯过程为指导的深层生成模型，在生成具有高结合亲和力的分子时，通过基于计算量的物理学方法计算出的高结合亲和力。我们提出了对分子（豪华轿车）的潜在构成主义，它通过类似于Inceptionism的技术显着加速了分子的产生。豪华轿车采用序列的两个神经网络采用变异自动编码器生成的潜在空间和性质预测，从而使基于梯度的分子特性更快地基于梯度的反相比。综合实验表明，豪华轿车在基准任务上具有竞争力，并且在产生具有高结合亲和力的类似药物的化合物的新任务上，其最先进的技术表现出了最先进的技术，可针对两个蛋白质靶标达到纳摩尔范围。我们通过对绝对结合能的基于更准确的基于分子动力学的计算来证实这些基于对接的结果，并表明我们生成的类似药物的化合物之一的预测$ k_d $（结合亲和力的量度）为$ 6 \ cdot 10^ {-14} $ m针对人类雌激素受体，远远超出了典型的早期药物候选物和大多数FDA批准的药物的亲和力。代码可从https://github.com/rose-stl-lab/limo获得。

尽管近年来行动认可取得了令人印象深刻的结果，但视频培训数据的收集和注释仍然很耗时和成本密集。因此，已经提出了图像到视频改编，以利用无标签的Web图像源来适应未标记的目标视频。这提出了两个主要挑战：（1）Web图像和视频帧之间的空间域移动； （2）图像和视频数据之间的模态差距。为了应对这些挑战，我们提出了自行车域的适应（CYCDA），这是一种基于周期的方法，用于通过在图像和视频中利用图像和视频中的联合空间信息来适应无监督的图像到视频域，另一方面，训练一个独立的时空模型，用于弥合模式差距。我们在每个周期中的两者之间的知识转移之间在空间和时空学习之间交替。我们在基准数据集上评估了图像到视频的方法，以及用于实现最新结果的混合源域的适应性，并证明了我们的循环适应性的好处。

受到深入学习的巨大成功通过云计算和边缘芯片的快速发展的影响，人工智能研究（AI）的研究已经转移到计算范例，即云计算和边缘计算。近年来，我们目睹了在云服务器上开发更高级的AI模型，以超越传统的深度学习模型，以造成模型创新（例如，变压器，净化家庭），训练数据爆炸和飙升的计算能力。但是，边缘计算，尤其是边缘和云协同计算，仍然在其初期阶段，因为由于资源受限的IOT场景，因此由于部署了非常有限的算法而导致其成功。在本调查中，我们对云和边缘AI进行系统审查。具体而言，我们是第一个设置云和边缘建模的协作学习机制，通过彻底的审查使能够实现这种机制的架构。我们还讨论了一些正在进行的先进EDGE AI主题的潜在和实践经验，包括预先训练模型，图形神经网络和加强学习。最后，我们讨论了这一领域的有希望的方向和挑战。

In this paper, we propose a robust 3D detector, named Cross Modal Transformer (CMT), for end-to-end 3D multi-modal detection. Without explicit view transformation, CMT takes the image and point clouds tokens as inputs and directly outputs accurate 3D bounding boxes. The spatial alignment of multi-modal tokens is performed implicitly, by encoding the 3D points into multi-modal features. The core design of CMT is quite simple while its performance is impressive. CMT obtains 73.0% NDS on nuScenes benchmark. Moreover, CMT has a strong robustness even if the LiDAR is missing. Code will be released at https://github.com/junjie18/CMT.

Given the increasingly intricate forms of partial differential equations (PDEs) in physics and related fields, computationally solving PDEs without analytic solutions inevitably suffers from the trade-off between accuracy and efficiency. Recent advances in neural operators, a kind of mesh-independent neural-network-based PDE solvers, have suggested the dawn of overcoming this challenge. In this emerging direction, Koopman neural operator (KNO) is a representative demonstration and outperforms other state-of-the-art alternatives in terms of accuracy and efficiency. Here we present KoopmanLab, a self-contained and user-friendly PyTorch module of the Koopman neural operator family for solving partial differential equations. Beyond the original version of KNO, we develop multiple new variants of KNO based on different neural network architectures to improve the general applicability of our module. These variants are validated by mesh-independent and long-term prediction experiments implemented on representative PDEs (e.g., the Navier-Stokes equation and the Bateman-Burgers equation) and ERA5 (i.e., one of the largest high-resolution data sets of global-scale climate fields). These demonstrations suggest the potential of KoopmanLab to be considered in diverse applications of partial differential equations.

Rankings are widely collected in various real-life scenarios, leading to the leakage of personal information such as users' preferences on videos or news. To protect rankings, existing works mainly develop privacy protection on a single ranking within a set of ranking or pairwise comparisons of a ranking under the $\epsilon$-differential privacy. This paper proposes a novel notion called $\epsilon$-ranking differential privacy for protecting ranks. We establish the connection between the Mallows model (Mallows, 1957) and the proposed $\epsilon$-ranking differential privacy. This allows us to develop a multistage ranking algorithm to generate synthetic rankings while satisfying the developed $\epsilon$-ranking differential privacy. Theoretical results regarding the utility of synthetic rankings in the downstream tasks, including the inference attack and the personalized ranking tasks, are established. For the inference attack, we quantify how $\epsilon$ affects the estimation of the true ranking based on synthetic rankings. For the personalized ranking task, we consider varying privacy preferences among users and quantify how their privacy preferences affect the consistency in estimating the optimal ranking function. Extensive numerical experiments are carried out to verify the theoretical results and demonstrate the effectiveness of the proposed synthetic ranking algorithm.

Due to their ability to offer more comprehensive information than data from a single view, multi-view (multi-source, multi-modal, multi-perspective, etc.) data are being used more frequently in remote sensing tasks. However, as the number of views grows, the issue of data quality becomes more apparent, limiting the potential benefits of multi-view data. Although recent deep neural network (DNN) based models can learn the weight of data adaptively, a lack of research on explicitly quantifying the data quality of each view when fusing them renders these models inexplicable, performing unsatisfactorily and inflexible in downstream remote sensing tasks. To fill this gap, in this paper, evidential deep learning is introduced to the task of aerial-ground dual-view remote sensing scene classification to model the credibility of each view. Specifically, the theory of evidence is used to calculate an uncertainty value which describes the decision-making risk of each view. Based on this uncertainty, a novel decision-level fusion strategy is proposed to ensure that the view with lower risk obtains more weight, making the classification more credible. On two well-known, publicly available datasets of aerial-ground dual-view remote sensing images, the proposed approach achieves state-of-the-art results, demonstrating its effectiveness. The code and datasets of this article are available at the following address: https://github.com/gaopiaoliang/Evidential.

A noisy training set usually leads to the degradation of the generalization and robustness of neural networks. In this paper, we propose a novel theoretically guaranteed clean sample selection framework for learning with noisy labels. Specifically, we first present a Scalable Penalized Regression (SPR) method, to model the linear relation between network features and one-hot labels. In SPR, the clean data are identified by the zero mean-shift parameters solved in the regression model. We theoretically show that SPR can recover clean data under some conditions. Under general scenarios, the conditions may be no longer satisfied; and some noisy data are falsely selected as clean data. To solve this problem, we propose a data-adaptive method for Scalable Penalized Regression with Knockoff filters (Knockoffs-SPR), which is provable to control the False-Selection-Rate (FSR) in the selected clean data. To improve the efficiency, we further present a split algorithm that divides the whole training set into small pieces that can be solved in parallel to make the framework scalable to large datasets. While Knockoffs-SPR can be regarded as a sample selection module for a standard supervised training pipeline, we further combine it with a semi-supervised algorithm to exploit the support of noisy data as unlabeled data. Experimental results on several benchmark datasets and real-world noisy datasets show the effectiveness of our framework and validate the theoretical results of Knockoffs-SPR. Our code and pre-trained models will be released.

Temporal sentence grounding (TSG) aims to identify the temporal boundary of a specific segment from an untrimmed video by a sentence query. All existing works first utilize a sparse sampling strategy to extract a fixed number of video frames and then conduct multi-modal interactions with query sentence for reasoning. However, we argue that these methods have overlooked two indispensable issues: 1) Boundary-bias: The annotated target segment generally refers to two specific frames as corresponding start and end timestamps. The video downsampling process may lose these two frames and take the adjacent irrelevant frames as new boundaries. 2) Reasoning-bias: Such incorrect new boundary frames also lead to the reasoning bias during frame-query interaction, reducing the generalization ability of model. To alleviate above limitations, in this paper, we propose a novel Siamese Sampling and Reasoning Network (SSRN) for TSG, which introduces a siamese sampling mechanism to generate additional contextual frames to enrich and refine the new boundaries. Specifically, a reasoning strategy is developed to learn the inter-relationship among these frames and generate soft labels on boundaries for more accurate frame-query reasoning. Such mechanism is also able to supplement the absent consecutive visual semantics to the sampled sparse frames for fine-grained activity understanding. Extensive experiments demonstrate the effectiveness of SSRN on three challenging datasets.

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps.