We present a new convolution layer for deep learning architectures which we call QuadConv -- an approximation to continuous convolution via quadrature. Our operator is developed explicitly for use on unstructured data, and accomplishes this by learning a continuous kernel that can be sampled at arbitrary locations. In the setting of neural compression, we show that a QuadConv-based autoencoder, resulting in a Quadrature Convolutional Neural Network (QCNN), can match the performance of standard discrete convolutions on structured uniform data, as in CNNs, and maintain this accuracy on unstructured data.

We introduce an end-to-end computational framework that enables hyperparameter optimization with the DeepHyper library, accelerated training, and interpretable AI inference with a suite of state-of-the-art AI models, including CGCNN, PhysNet, SchNet, MPNN, MPNN-transformer, and TorchMD-Net. We use these AI models and the benchmark QM9, hMOF, and MD17 datasets to showcase the prediction of user-specified materials properties in modern computing environments, and to demonstrate translational applications for the modeling of small molecules, crystals and metal organic frameworks with a unified, stand-alone framework. We deployed and tested this framework in the ThetaGPU supercomputer at the Argonne Leadership Computing Facility, and the Delta supercomputer at the National Center for Supercomputing Applications to provide researchers with modern tools to conduct accelerated AI-driven discovery in leadership class computing environments.

The most widely studied explainable AI (XAI) approaches are unsound. This is the case with well-known model-agnostic explanation approaches, and it is also the case with approaches based on saliency maps. One solution is to consider intrinsic interpretability, which does not exhibit the drawback of unsoundness. Unfortunately, intrinsic interpretability can display unwieldy explanation redundancy. Formal explainability represents the alternative to these non-rigorous approaches, with one example being PI-explanations. Unfortunately, PI-explanations also exhibit important drawbacks, the most visible of which is arguably their size. Recently, it has been observed that the (absolute) rigor of PI-explanations can be traded off for a smaller explanation size, by computing the so-called relevant sets. Given some positive {\delta}, a set S of features is {\delta}-relevant if, when the features in S are fixed, the probability of getting the target class exceeds {\delta}. However, even for very simple classifiers, the complexity of computing relevant sets of features is prohibitive, with the decision problem being NPPP-complete for circuit-based classifiers. In contrast with earlier negative results, this paper investigates practical approaches for computing relevant sets for a number of widely used classifiers that include Decision Trees (DTs), Naive Bayes Classifiers (NBCs), and several families of classifiers obtained from propositional languages. Moreover, the paper shows that, in practice, and for these families of classifiers, relevant sets are easy to compute. Furthermore, the experiments confirm that succinct sets of relevant features can be obtained for the families of classifiers considered.

Meshing is a critical, but user-intensive process necessary for stable and accurate simulations in computational fluid dynamics (CFD). Mesh generation is often a bottleneck in CFD pipelines. Adaptive meshing techniques allow the mesh to be updated automatically to produce an accurate solution for the problem at hand. Existing classical techniques for adaptive meshing require either additional functionality out of solvers, many training simulations, or both. Current machine learning techniques often require substantial computational cost for training data generation, and are restricted in scope to the training data flow regime. MeshDQN is developed as a general purpose deep reinforcement learning framework to iteratively coarsen meshes while preserving target property calculation. A graph neural network based deep Q network is used to select mesh vertices for removal and solution interpolation is used to bypass expensive simulations at each step in the improvement process. MeshDQN requires a single simulation prior to mesh coarsening, while making no assumptions about flow regime, mesh type, or solver, only requiring the ability to modify meshes directly in a CFD pipeline. MeshDQN successfully improves meshes for two 2D airfoils.

The proliferation of unmanned aircraft systems (UAS) has caused airspace regulation authorities to examine the interoperability of these aircraft with collision avoidance systems initially designed for large transport category aircraft. Limitations in the currently mandated TCAS led the Federal Aviation Administration to commission the development of a new solution, the Airborne Collision Avoidance System X (ACAS X), designed to enable a collision avoidance capability for multiple aircraft platforms, including UAS. While prior research explored using deep reinforcement learning algorithms (DRL) for collision avoidance, DRL did not perform as well as existing solutions. This work explores the benefits of using a DRL collision avoidance system whose parameters are tuned using a surrogate optimizer. We show the use of a surrogate optimizer leads to DRL approach that can increase safety and operational viability and support future capability development for UAS collision avoidance.

Artificial Intelligence (AI) is having a tremendous impact across most areas of science. Applications of AI in healthcare have the potential to improve our ability to detect, diagnose, prognose, and intervene on human disease. For AI models to be used clinically, they need to be made safe, reproducible and robust, and the underlying software framework must be aware of the particularities (e.g. geometry, physiology, physics) of medical data being processed. This work introduces MONAI, a freely available, community-supported, and consortium-led PyTorch-based framework for deep learning in healthcare. MONAI extends PyTorch to support medical data, with a particular focus on imaging, and provide purpose-specific AI model architectures, transformations and utilities that streamline the development and deployment of medical AI models. MONAI follows best practices for software-development, providing an easy-to-use, robust, well-documented, and well-tested software framework. MONAI preserves the simple, additive, and compositional approach of its underlying PyTorch libraries. MONAI is being used by and receiving contributions from research, clinical and industrial teams from around the world, who are pursuing applications spanning nearly every aspect of healthcare.

从有限的资源中获得最大收益可以进步自然语言处理（NLP）研究和实践，同时保守资源。这些资源可能是数据，时间，存储或能源。NLP的最新工作从缩放率产生了有趣的结果。但是，仅使用比例来改善结果意味着资源消耗也会扩展。这种关系激发了对有效方法的研究，这些方法需要更少的资源才能获得相似的结果。这项调查涉及NLP效率的方法和发现，旨在指导该领域的新研究人员并激发新方法的发展。

蒙特卡洛树搜索（MCTS）是一种搜索最佳决策的最佳先入点方法。 MCT的成功在很大程度上取决于树木的建造方式，并且选择过程在其中起着基本作用。被证明是可靠的一种特殊选择机制是基于树木（UCT）的上限置信度范围。 UCT试图通过考虑存储在MCT的统计树中的值来平衡探索和剥削。但是，对MCTS UCT的一些调整对于这是必要的。在这项工作中，我们使用进化算法（EAS）以替代UCT公式并在MCT中使用进化的表达式来进化数学表达式。更具体地说，我们通过在MCTS方法（SIEA-MCT）中提出的语义启发的进化算法来发展表达式。这是受遗传编程（GP）语义的启发，其中使用健身案例被视为在GP中采用的要求。健身病例通常用于确定个体的适应性，可用于计算个体的语义相似性（或差异）。但是，MCT中没有健身案例。我们通过使用MCT的多个奖励值来扩展此概念，从而使我们能够确定个人及其语义的适应性。通过这样做，我们展示了SIEA-MCT如何能够成功地发展数学表达式，而数学表达式与UCT相比，无需调整这些演变的表达式而产生更好或竞争的结果。我们比较了提出的SIEA-MCT与MCTS算法，MCTS快速动作值估计算法的性能， *-minimax家族的三种变体，一个随机控制器和另外两种EA方法。我们始终展示SIEA-MCT在挑战性的Carcassonne游戏中如何优于大多数这些智能控制者。

我们提出了Tile2tile，这是一种基于瓷砖平台游戏级别之间的样式转移方法。我们的方法涉及培训模型，这些模型将基于瓷砖提供的低分辨率草图表示的水平转化为给定游戏的原始瓷砖表示。这使这些模型（我们称为过滤器）可以将级别的草图转换为特定游戏的样式。此外，通过将一个游戏的水平转换为草图形式，然后将结果草图转换为另一个游戏的瓷砖，我们获得了两种游戏之间的样式传输方法。我们使用Markov随机字段和自动编码器来学习游戏过滤器，并将其应用于Super Mario Bros，Kid Icarus，Mega Man和Metroid之间的样式转移。

医学图像中的自动对象识别可以促进医学诊断和治疗。在本文中，我们自动对超声图像中的锁骨神经进行了分割，以帮助注入周围神经块。神经块通常用于手术后的疼痛治疗，其中使用超声指导在靶神经旁边注入局部麻醉药。这种治疗可以阻止疼痛信号向大脑的传播，这可以帮助提高手术中的恢复速率，并显着减少术后阿片类药物的需求。但是，超声引导的区域麻醉（UGRA）要求麻醉师在视觉上识别超声图像中的实际神经位置。鉴于超声图像中神经的无视觉效果以及它们与许多相邻组织的视觉相似性，这是一项复杂的任务。在这项研究中，我们使用了自动神经检测系统进行UGRA神经阻滞治疗。该系统可以使用深度学习技术识别神经在超声图像中的位置。我们开发了一个模型来捕获神经的特征，通过训练两个具有跳过连接的深神经网络：两种扩展的U-NET体系结构，有或没有扩张的卷积。该溶液可能会导致区域麻醉中靶向神经的封锁。