越来越多的科学发现需要复杂而可扩展的工作流程。工作流程已成为``新应用程序''，其中多尺度计算活动包括多个和异构的可执行任务。特别是，将AI/ML模型引入传统的HPC工作流程已成为高度准确建模的推动力，与传统方法相比，通常会减少计算需求。本章将讨论将AI/ML模型集成到HPC计算的各种模式，从而导致不同类型的AI耦合HPC工作流程。激励了跨科学领域的AI/ML和HPC耦合的需求越来越多，然后以每种模式的许多生产级用例来体现。我们还讨论了极端尺度AI耦合的HPC广告系列的主要挑战 - 任务异质性，适应性，性能 - 以及旨在解决这些问题的几种框架和中间件解决方案。尽管HPC工作流程和AI/ML计算范例都是独立有效的，但我们强调了它们的整合和最终收敛如何导致一系列领域的科学性能的显着改善，最终导致了科学探索，否则就无法实现。

异质的科学工作流程包括许多类型的任务和依赖性。能够在异质平台上安排和提交不同任务类型的中间件必须允许对任务的异步执行，以改善资源利用，任务吞吐量和减少MakePAN。在本文中，我们介绍了一类重要的异构工作流程，即AI驱动的HPC工作流程，以调查异步任务执行要求和属性。我们对任意工作流程允许的异步性度进行了建模，并提出了关键指标，这些指标可用于确定使用异步执行时的定性利益。我们的实验代表了重要的科学驱动因素，在峰会上进行了大规模进行，并且由于异步执行而引起的性能增强与我们的模型一致。

基于机器学习（ML）的转向可以通过在线选择更科学意义的计算来提高基于合奏的模拟的性能。我们提出了DeepDrivemd，这是ML驱动的科学模拟转向的框架，我们用来通过在大型平行计算机上的有效耦合ML和HPC来实现分子动力学（MD）性能的稳定性提高。我们讨论了DeepDrivemd的设计，并描述了其性能。我们证明，与其他方法相对于其他方法，DeepDrivemd可以在100-1000倍加速度之间达到100-1000倍的加速度，这是通过执行的模拟时间量来衡量的，同时覆盖了模拟过程中采样的状态所量化的相同构象景观。实验是在最多1020个节点的领导级平台上进行的。该结果将DeepDrivemd作为ML驱动的HPC模拟方案的高性能框架建立，该场景支持不同的MD仿真和ML后端，并通过改善当前计算能力来改善长度和时间尺度来实现新的科学见解。

Computational units in artificial neural networks follow a simplified model of biological neurons. In the biological model, the output signal of a neuron runs down the axon, splits following the many branches at its end, and passes identically to all the downward neurons of the network. Each of the downward neurons will use their copy of this signal as one of many inputs dendrites, integrate them all and fire an output, if above some threshold. In the artificial neural network, this translates to the fact that the nonlinear filtering of the signal is performed in the upward neuron, meaning that in practice the same activation is shared between all the downward neurons that use that signal as their input. Dendrites thus play a passive role. We propose a slightly more complex model for the biological neuron, where dendrites play an active role: the activation in the output of the upward neuron becomes optional, and instead the signals going through each dendrite undergo independent nonlinear filterings, before the linear combination. We implement this new model into a ReLU computational unit and discuss its biological plausibility. We compare this new computational unit with the standard one and describe it from a geometrical point of view. We provide a Keras implementation of this unit into fully connected and convolutional layers and estimate their FLOPs and weights change. We then use these layers in ResNet architectures on CIFAR-10, CIFAR-100, Imagenette, and Imagewoof, obtaining performance improvements over standard ResNets up to 1.73%. Finally, we prove a universal representation theorem for continuous functions on compact sets and show that this new unit has more representational power than its standard counterpart.

Real-world robotic grasping can be done robustly if a complete 3D Point Cloud Data (PCD) of an object is available. However, in practice, PCDs are often incomplete when objects are viewed from few and sparse viewpoints before the grasping action, leading to the generation of wrong or inaccurate grasp poses. We propose a novel grasping strategy, named 3DSGrasp, that predicts the missing geometry from the partial PCD to produce reliable grasp poses. Our proposed PCD completion network is a Transformer-based encoder-decoder network with an Offset-Attention layer. Our network is inherently invariant to the object pose and point's permutation, which generates PCDs that are geometrically consistent and completed properly. Experiments on a wide range of partial PCD show that 3DSGrasp outperforms the best state-of-the-art method on PCD completion tasks and largely improves the grasping success rate in real-world scenarios. The code and dataset will be made available upon acceptance.

Uncertainty quantification is crucial to inverse problems, as it could provide decision-makers with valuable information about the inversion results. For example, seismic inversion is a notoriously ill-posed inverse problem due to the band-limited and noisy nature of seismic data. It is therefore of paramount importance to quantify the uncertainties associated to the inversion process to ease the subsequent interpretation and decision making processes. Within this framework of reference, sampling from a target posterior provides a fundamental approach to quantifying the uncertainty in seismic inversion. However, selecting appropriate prior information in a probabilistic inversion is crucial, yet non-trivial, as it influences the ability of a sampling-based inference in providing geological realism in the posterior samples. To overcome such limitations, we present a regularized variational inference framework that performs posterior inference by implicitly regularizing the Kullback-Leibler divergence loss with a CNN-based denoiser by means of the Plug-and-Play methods. We call this new algorithm Plug-and-Play Stein Variational Gradient Descent (PnP-SVGD) and demonstrate its ability in producing high-resolution, trustworthy samples representative of the subsurface structures, which we argue could be used for post-inference tasks such as reservoir modelling and history matching. To validate the proposed method, numerical tests are performed on both synthetic and field post-stack seismic data.

Explainability is a vibrant research topic in the artificial intelligence community, with growing interest across methods and domains. Much has been written about the topic, yet explainability still lacks shared terminology and a framework capable of providing structural soundness to explanations. In our work, we address these issues by proposing a novel definition of explanation that is a synthesis of what can be found in the literature. We recognize that explanations are not atomic but the product of evidence stemming from the model and its input-output and the human interpretation of this evidence. Furthermore, we fit explanations into the properties of faithfulness (i.e., the explanation being a true description of the model's decision-making) and plausibility (i.e., how much the explanation looks convincing to the user). Using our proposed theoretical framework simplifies how these properties are ope rationalized and provide new insight into common explanation methods that we analyze as case studies.

Fruit is a key crop in worldwide agriculture feeding millions of people. The standard supply chain of fruit products involves quality checks to guarantee freshness, taste, and, most of all, safety. An important factor that determines fruit quality is its stage of ripening. This is usually manually classified by experts in the field, which makes it a labor-intensive and error-prone process. Thus, there is an arising need for automation in the process of fruit ripeness classification. Many automatic methods have been proposed that employ a variety of feature descriptors for the food item to be graded. Machine learning and deep learning techniques dominate the top-performing methods. Furthermore, deep learning can operate on raw data and thus relieve the users from having to compute complex engineered features, which are often crop-specific. In this survey, we review the latest methods proposed in the literature to automatize fruit ripeness classification, highlighting the most common feature descriptors they operate on.

Objective: Accurate visual classification of bladder tissue during Trans-Urethral Resection of Bladder Tumor (TURBT) procedures is essential to improve early cancer diagnosis and treatment. During TURBT interventions, White Light Imaging (WLI) and Narrow Band Imaging (NBI) techniques are used for lesion detection. Each imaging technique provides diverse visual information that allows clinicians to identify and classify cancerous lesions. Computer vision methods that use both imaging techniques could improve endoscopic diagnosis. We address the challenge of tissue classification when annotations are available only in one domain, in our case WLI, and the endoscopic images correspond to an unpaired dataset, i.e. there is no exact equivalent for every image in both NBI and WLI domains. Method: We propose a semi-surprised Generative Adversarial Network (GAN)-based method composed of three main components: a teacher network trained on the labeled WLI data; a cycle-consistency GAN to perform unpaired image-to-image translation, and a multi-input student network. To ensure the quality of the synthetic images generated by the proposed GAN we perform a detailed quantitative, and qualitative analysis with the help of specialists. Conclusion: The overall average classification accuracy, precision, and recall obtained with the proposed method for tissue classification are 0.90, 0.88, and 0.89 respectively, while the same metrics obtained in the unlabeled domain (NBI) are 0.92, 0.64, and 0.94 respectively. The quality of the generated images is reliable enough to deceive specialists. Significance: This study shows the potential of using semi-supervised GAN-based classification to improve bladder tissue classification when annotations are limited in multi-domain data.

Semi-Supervised Learning (SSL) has recently accomplished successful achievements in various fields such as image classification, object detection, and semantic segmentation, which typically require a lot of labour to construct ground-truth. Especially in the depth estimation task, annotating training data is very costly and time-consuming, and thus recent SSL regime seems an attractive solution. In this paper, for the first time, we introduce a novel framework for semi-supervised learning of monocular depth estimation networks, using consistency regularization to mitigate the reliance on large ground-truth depth data. We propose a novel data augmentation approach, called K-way disjoint masking, which allows the network for learning how to reconstruct invisible regions so that the model not only becomes robust to perturbations but also generates globally consistent output depth maps. Experiments on the KITTI and NYU-Depth-v2 datasets demonstrate the effectiveness of each component in our pipeline, robustness to the use of fewer and fewer annotated images, and superior results compared to other state-of-the-art, semi-supervised methods for monocular depth estimation. Our code is available at https://github.com/KU-CVLAB/MaskingDepth.