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.

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.

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.

Transformer models have achieved great success across many NLP problems. However, previous studies in automated ICD coding concluded that these models fail to outperform some of the earlier solutions such as CNN-based models. In this paper we challenge this conclusion. We present a simple and scalable method to process long text with the existing transformer models such as BERT. We show that this method significantly improves the previous results reported for transformer models in ICD coding, and is able to outperform one of the prominent CNN-based methods.

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。

文本分类在许多真实世界的情况下可能很有用，为最终用户节省了很多时间。但是，构建自定义分类器通常需要编码技能和ML知识，这对许多潜在用户构成了重大障碍。为了提高此障碍，我们介绍了标签侦探，这是一种免费的开源系统，用于标记和创建文本分类器。该系统对于（a）是一个无代码系统是独一无二的分类器在几个小时内，（c）开发用于开发人员进行配置和扩展。通过开放采购标签侦探，我们希望建立一个用户和开发人员社区，以扩大NLP模型的利用率。

定向的无环图（DAG）模型已在统计和机器学习中广泛研究和应用 - 实际上，它们的简单性促进了有效的学习和推理程序。不幸的是，这些模型在边缘化下并未关闭，使其能够处理具有潜在混杂的系统。无环向混合图（ADMG）模型表征了DAG模型的边缘，使它们更适合处理此类系统。但是，ADMG模型由于其复杂性和用于分析的统计工具的短缺而没有看到广泛使用。在本文中，我们介绍了M连接IMSET，该IMSET为ADMG引起的独立模型提供了替代表示。此外，我们定义了以单个方程为特征的ADMG模型的M连接分数标准，并证明了其与全球Markov属性的等效性。 M-连接IMSET和分解标准提供了两个新的统计工具，用于使用ADMG模型进行学习和推断。我们通过使用封闭形式解决方案制定和评估一致的评分标准来证明这些工具的有用性。