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.

Nostradamus, inspired by the French astrologer and reputed seer, is a detailed study exploring relations between environmental factors and changes in the stock market. In this paper, we analyze associative correlation and causation between environmental elements and stock prices based on the US financial market, global climate trends, and daily weather records to demonstrate significant relationships between climate and stock price fluctuation. Our analysis covers short and long-term rises and dips in company stock performances. Lastly, we take four natural disasters as a case study to observe their effect on the emotional state of people and their influence on the stock market.

We consider private federated learning (FL), where a server aggregates differentially private gradient updates from a large number of clients in order to train a machine learning model. The main challenge is balancing privacy with both classification accuracy of the learned model as well as the amount of communication between the clients and server. In this work, we build on a recently proposed method for communication-efficient private FL -- the MVU mechanism -- by introducing a new interpolation mechanism that can accommodate a more efficient privacy analysis. The result is the new Interpolated MVU mechanism that provides SOTA results on communication-efficient private FL on a variety of datasets.

Many modern computer vision algorithms suffer from two major bottlenecks: scarcity of data and learning new tasks incrementally. While training the model with new batches of data the model looses it's ability to classify the previous data judiciously which is termed as catastrophic forgetting. Conventional methods have tried to mitigate catastrophic forgetting of the previously learned data while the training at the current session has been compromised. The state-of-the-art generative replay based approaches use complicated structures such as generative adversarial network (GAN) to deal with catastrophic forgetting. Additionally, training a GAN with few samples may lead to instability. In this work, we present a novel method to deal with these two major hurdles. Our method identifies a better embedding space with an improved contrasting loss to make classification more robust. Moreover, our approach is able to retain previously acquired knowledge in the embedding space even when trained with new classes. We update previous session class prototypes while training in such a way that it is able to represent the true class mean. This is of prime importance as our classification rule is based on the nearest class mean classification strategy. We have demonstrated our results by showing that the embedding space remains intact after training the model with new classes. We showed that our method preformed better than the existing state-of-the-art algorithms in terms of accuracy across different sessions.

Tuberculosis (TB), an infectious bacterial disease, is a significant cause of death, especially in low-income countries, with an estimated ten million new cases reported globally in $2020$. While TB is treatable, non-adherence to the medication regimen is a significant cause of morbidity and mortality. Thus, proactively identifying patients at risk of dropping off their medication regimen enables corrective measures to mitigate adverse outcomes. Using a proxy measure of extreme non-adherence and a dataset of nearly $700,000$ patients from four states in India, we formulate and solve the machine learning (ML) problem of early prediction of non-adherence based on a custom rank-based metric. We train ML models and evaluate against baselines, achieving a $\sim 100\%$ lift over rule-based baselines and $\sim 214\%$ over a random classifier, taking into account country-wide large-scale future deployment. We deal with various issues in the process, including data quality, high-cardinality categorical data, low target prevalence, distribution shift, variation across cohorts, algorithmic fairness, and the need for robustness and explainability. Our findings indicate that risk stratification of non-adherent patients is a viable, deployable-at-scale ML solution.

Neurosymbolic Programming (NP) techniques have the potential to accelerate scientific discovery. These models combine neural and symbolic components to learn complex patterns and representations from data, using high-level concepts or known constraints. NP techniques can interface with symbolic domain knowledge from scientists, such as prior knowledge and experimental context, to produce interpretable outputs. We identify opportunities and challenges between current NP models and scientific workflows, with real-world examples from behavior analysis in science: to enable the use of NP broadly for workflows across the natural and social sciences.

在对关键安全环境的强化学习中，通常希望代理在所有时间点（包括培训期间）服从安全性限制。我们提出了一种称为Spice的新型神经符号方法，以解决这个安全的探索问题。与现有工具相比，Spice使用基于符号最弱的先决条件的在线屏蔽层获得更精确的安全性分析，而不会不适当地影响培训过程。我们在连续控制基准的套件上评估了该方法，并表明它可以达到与现有的安全学习技术相当的性能，同时遭受较少的安全性违规行为。此外，我们提出的理论结果表明，在合理假设下，香料会收敛到最佳安全政策。

在本文中，我们描述了使用汉密尔顿蒙特卡洛方法从基于经验可能性的后验进行采样的{\ tt r}软件包。基于经验可能性的方法论已在最近的许多感兴趣问题的贝叶斯建模中使用。该半摩擦过程可以轻松地将非参数分布估计器的灵活性与参数模型的可解释性结合在一起。该模型是通过估计基于方程的约束来指定的。从贝叶斯的经验可能性（贝耶斯）后部提取推断是具有挑战性的。可能性是数值计算的，因此不存在后部的闭合表达。此外，对于任何有限尺寸的样本，可能性的支持是非凸，这阻碍了许多马尔可夫链蒙特卡洛（MCMC）程序的快速混合。最近已经表明，使用对数经验可能性梯度的性质，可以设计有效的汉密尔顿蒙特卡洛（HMC）算法来从贝内斯尔后部采样。该软件包要求用户仅指定估计方程，先验及其各自的梯度。从参数后部绘制的MCMC样本，并获得了用户所需的各种细节。

最近，经验可能性已在贝叶斯框架下广泛应用。马尔可夫链蒙特卡洛（MCMC）方法经常用于从感兴趣参数的后验分布中采样。然而，可能性支持的复杂性，尤其是非凸性的性质，在选择适当的MCMC算法时建立了巨大的障碍。这种困难限制了在许多应用中基于贝叶斯的经验可能性（贝叶赛）方法的使用。在本文中，我们提出了一个两步的大都会黑斯廷斯算法，以从贝耶斯后期进行采样。我们的建议是在层次上指定的，其中确定经验可能性的估计方程用于根据其余参数的建议值提出一组参数的值。此外，我们使用经验可能性讨论贝叶斯模型的选择，并将我们的两步大都会黑斯廷斯算法扩展到可逆的跳跃马尔可夫链蒙特卡洛手术程序，以便从最终的后验中采样。最后，提出了我们提出的方法的几种应用。

本文介绍了一种数据驱动的形状完成方法，该方法着重于完成3D形状缺失区域的几何细节。我们观察到，现有的生成方法缺乏训练数据和表示能力，可以通过复杂的几何形状和拓扑合成合理的，细粒度的细节。我们的关键见解是从部分输入复制和变形补丁以完成缺失区域。这使我们能够保留本地几何特征的风格，即使它与培训数据有很大不同。我们的全自动方法分为两个阶段。首先，我们学会从输入形状检索候选补丁。其次，我们选择并变形了一些检索到的候选者，以无缝将它们融合到完整的形状中。该方法结合了两种最常见的完成方法的优点：基于相似性的单稳定性完成，以及通过学习形状空间来完成。我们通过从部分输入中检索贴片来利用重复模式，并通过使用神经网络来指导检索和变形步骤来学习全球结构先验。实验结果表明，我们的方法在多个数据集和形状类别上的表现非常优于基线。代码和数据可在https://github.com/gitbosun/patchrd上找到。