相干显微镜技术提供了跨科学和技术领域的材料的无与伦比的多尺度视图，从结构材料到量子设备，从综合电路到生物细胞。在构造更明亮的来源和高速探测器的驱动下，连贯的X射线显微镜方法（如Ptychography）有望彻底改变纳米级材料的特征。但是，相关的数据和计算需求显着增加意味着，常规方法不再足以从高速相干成像实验实时恢复样品图像。在这里，我们演示了一个工作流程，该工作流利用边缘的人工智能和高性能计算，以实现直接从检测器直接从检测器流出的X射线ptychography数据实时反演。拟议的AI支持的工作流程消除了传统的Ptychography施加的采样约束，从而使用比传统方法所需的数据较少的数据级允许低剂量成像。

计算机断层扫描（CT）是一种成像技术，其中以不同角度（称为投影或扫描）收集有关对象的信息。然后，通过解决反问题来产生显示切片的内部结构的横截面图像。受辐射剂量，投影角，产生的图像等某些因素的限制可能是嘈杂的或包含伪像的。受到《变形金刚在自然语言处理》中的成功的启发，这项初步研究的核心思想是将层析成像的投影视为单词令牌，而整个横截面（又称Sinogram）的整体扫描是在句子中作为句子。自然语言处理。然后，我们通过训练蒙版辛图模型（MSM）和微调MSM来探索基础模型的想法，以获取各种下游应用程序，包括数据集合限制（例如，光子预算）和数据驱动的解决方案，以近似于数据驱动的解决方案CT重建的逆问题。本研究中使用的模型和数据可在https://github.com/lzhengchun/tomotx上获得。

研究过程自动化 - 对科学仪器，计算机，数据存储和其他资源的可靠，高效和可重复执行的可靠，高效和可重复执行，这是现代科学的基本要素。我们在此处报告Globus研究数据管理平台内的新服务，该服务可以将各种研究过程的规范作为可重复使用的动作集，流量以及在异质研究环境中执行此类流动的集合。为了以广泛的空间范围（例如，从科学仪器到远程数据中心）和时间范围（从几秒钟到几周），这些Globus自动化服务功能：1）云托管以可靠地执行长期持久的流量，尽管零星的失败，但这些Globus自动化服务功能：1） ; 2）声明性符号和可扩展的异步行动提供商API，用于定义和执行涉及任意资源的各种行动和流动规范； 3）授权授权机制，用于安全调用动作。这些服务允许研究人员将广泛的研究任务的管理外包和自动化为可靠，可扩展和安全的云平台。我们向Globus自动化服务提供用例

科学数据的一套简洁且可衡量的公平（可访问，可互操作和可重复使用的）原则正在转变用于数据管理和管理的最新实践，以支持和支持发现和创新。从这项计划中学习，并承认人工智能（AI）在科学和工程实践中的影响，我们为AI模型引入了一套实用，简洁和可衡量的公平原则。我们展示了如何在统一的计算框架内创建和共享公平的数据和AI模型，结合了以下要素：Argonne国家实验室的高级光子源，材料数据设施，科学数据和学习中心，Funcx和Argonne Leadersition的数据和学习中心计算设施（ALCF），尤其是ALCF AI测试台的Thetagpu SuperCuputer和Sambanova Datascale系统。我们描述了如何利用这种域 - 不足的计算框架来实现自主AI驱动的发现。

从Linac Coohent Light Source（LCLS-II）和高级光子源升级（APS-U）等工具产生的数据中迅速提取可行的信息，由于高（最高（最高为TB/S）数据速率）变得越来越具有挑战性。常规的基于物理的信息检索方法很难快速检测有趣的事件，以便及时关注罕见事件或纠正错误。机器学习〜（ML）学习廉价替代分类器的方法是有希望的替代方法，但是当仪器或样品变化导致ML性能降解时可能会灾难性地失败。为了克服此类困难，我们提出了一个新的数据存储和ML模型培训体系结构，旨在组织大量的数据和模型，以便在检测到模型降解时，可以快速查询先验模型和/或数据。针对新条件进行了微调。我们表明，与当前最新的训练速度提高了200倍和92X端到端模型更新时间的速度相比，我们的方法最多可以达到100倍数据标记的速度。

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。

Modelling and forecasting real-life human behaviour using online social media is an active endeavour of interest in politics, government, academia, and industry. Since its creation in 2006, Twitter has been proposed as a potential laboratory that could be used to gauge and predict social behaviour. During the last decade, the user base of Twitter has been growing and becoming more representative of the general population. Here we analyse this user base in the context of the 2021 Mexican Legislative Election. To do so, we use a dataset of 15 million election-related tweets in the six months preceding election day. We explore different election models that assign political preference to either the ruling parties or the opposition. We find that models using data with geographical attributes determine the results of the election with better precision and accuracy than conventional polling methods. These results demonstrate that analysis of public online data can outperform conventional polling methods, and that political analysis and general forecasting would likely benefit from incorporating such data in the immediate future. Moreover, the same Twitter dataset with geographical attributes is positively correlated with results from official census data on population and internet usage in Mexico. These findings suggest that we have reached a period in time when online activity, appropriately curated, can provide an accurate representation of offline behaviour.

Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning (RL), but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality and outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.

Remote sensing of the Earth's surface water is critical in a wide range of environmental studies, from evaluating the societal impacts of seasonal droughts and floods to the large-scale implications of climate change. Consequently, a large literature exists on the classification of water from satellite imagery. Yet, previous methods have been limited by 1) the spatial resolution of public satellite imagery, 2) classification schemes that operate at the pixel level, and 3) the need for multiple spectral bands. We advance the state-of-the-art by 1) using commercial imagery with panchromatic and multispectral resolutions of 30 cm and 1.2 m, respectively, 2) developing multiple fully convolutional neural networks (FCN) that can learn the morphological features of water bodies in addition to their spectral properties, and 3) FCN that can classify water even from panchromatic imagery. This study focuses on rivers in the Arctic, using images from the Quickbird, WorldView, and GeoEye satellites. Because no training data are available at such high resolutions, we construct those manually. First, we use the RGB, and NIR bands of the 8-band multispectral sensors. Those trained models all achieve excellent precision and recall over 90% on validation data, aided by on-the-fly preprocessing of the training data specific to satellite imagery. In a novel approach, we then use results from the multispectral model to generate training data for FCN that only require panchromatic imagery, of which considerably more is available. Despite the smaller feature space, these models still achieve a precision and recall of over 85%. We provide our open-source codes and trained model parameters to the remote sensing community, which paves the way to a wide range of environmental hydrology applications at vastly superior accuracies and 2 orders of magnitude higher spatial resolution than previously possible.

Many real-world reinforcement learning tasks require control of complex dynamical systems that involve both costly data acquisition processes and large state spaces. In cases where the transition dynamics can be readily evaluated at specified states (e.g., via a simulator), agents can operate in what is often referred to as planning with a \emph{generative model}. We propose the AE-LSVI algorithm for best-policy identification, a novel variant of the kernelized least-squares value iteration (LSVI) algorithm that combines optimism with pessimism for active exploration (AE). AE-LSVI provably identifies a near-optimal policy \emph{uniformly} over an entire state space and achieves polynomial sample complexity guarantees that are independent of the number of states. When specialized to the recently introduced offline contextual Bayesian optimization setting, our algorithm achieves improved sample complexity bounds. Experimentally, we demonstrate that AE-LSVI outperforms other RL algorithms in a variety of environments when robustness to the initial state is required.