分子或材料的电子密度最近作为机器学习模型的目标数量受到了主要关注。一种自然选择，用于构建可传递可转移和线性缩放预测的模型是使用类似于通常用于密度拟合近似值的常规使用的原子基础来表示标量场。但是，基础的非正交性对学习练习构成了挑战，因为它需要立即考虑所有原子密度成分。我们设计了一种基于梯度的方法，可以直接在优化且高度稀疏的特征空间中最大程度地减少回归问题的损失函数。这样，我们克服了与采用以原子为中心的模型相关的限制，以在任意复杂的数据集上学习电子密度，从而获得极为准确的预测。增强的框架已在32个液体水的32个周期细胞上进行测试，具有足够的复杂性，需要在准确性和计算效率之间取得最佳平衡。我们表明，从预测的密度开始，可以执行单个Kohn-Sham对角度步骤，以访问总能量组件，而总能量组件仅针对参考密度函数计算，而误差仅为0.1 MEV/ATOM。最后，我们测试了高度异构QM9基准数据集的方法，这表明训练数据的一小部分足以在化学精度内得出地面总能量。

According to the latest trend of artificial intelligence, AI-systems needs to clarify regarding general,specific decisions,services provided by it. Only consumer is satisfied, with explanation , for example, why any classification result is the outcome of any given time. This actually motivates us using explainable or human understandable AI for a behavioral mining scenario, where users engagement on digital platform is determined from context, such as emotion, activity, weather, etc. However, the output of AI-system is not always systematically correct, and often systematically correct, but apparently not-perfect and thereby creating confusions, such as, why the decision is given? What is the reason underneath? In this context, we first formulate the behavioral mining problem in deep convolutional neural network architecture. Eventually, we apply a recursive neural network due to the presence of time-series data from users physiological and environmental sensor-readings. Once the model is developed, explanations are presented with the advent of XAI models in front of users. This critical step involves extensive trial with users preference on explanations over conventional AI, judgement of credibility of explanation.

Enterprise resource planning (ERP) software brings resources, data together to keep software-flow within business processes in a company. However, cloud computing's cheap, easy and quick management promise pushes business-owners for a transition from monolithic to a data-center/cloud based ERP. Since cloud-ERP development involves a cyclic process, namely planning, implementing, testing and upgrading, its adoption is realized as a deep recurrent neural network problem. Eventually, a classification algorithm based on long short term memory (LSTM) and TOPSIS is proposed to identify and rank, respectively, adoption features. Our theoretical model is validated over a reference model by articulating key players, services, architecture, functionalities. Qualitative survey is conducted among users by considering technology, innovation and resistance issues, to formulate hypotheses on key adoption factors.

Mixtures of von Mises-Fisher distributions can be used to cluster data on the unit hypersphere. This is particularly adapted for high-dimensional directional data such as texts. We propose in this article to estimate a von Mises mixture using a l 1 penalized likelihood. This leads to sparse prototypes that improve clustering interpretability. We introduce an expectation-maximisation (EM) algorithm for this estimation and explore the trade-off between the sparsity term and the likelihood one with a path following algorithm. The model's behaviour is studied on simulated data and, we show the advantages of the approach on real data benchmark. We also introduce a new data set on financial reports and exhibit the benefits of our method for exploratory analysis.

In this work, we introduce a hypergraph representation learning framework called Hypergraph Neural Networks (HNN) that jointly learns hyperedge embeddings along with a set of hyperedge-dependent embeddings for each node in the hypergraph. HNN derives multiple embeddings per node in the hypergraph where each embedding for a node is dependent on a specific hyperedge of that node. Notably, HNN is accurate, data-efficient, flexible with many interchangeable components, and useful for a wide range of hypergraph learning tasks. We evaluate the effectiveness of the HNN framework for hyperedge prediction and hypergraph node classification. We find that HNN achieves an overall mean gain of 7.72% and 11.37% across all baseline models and graphs for hyperedge prediction and hypergraph node classification, respectively.

Graph Neural Networks (GNNs) have become increasingly important in recent years due to their state-of-the-art performance on many important downstream applications. Existing GNNs have mostly focused on learning a single node representation, despite that a node often exhibits polysemous behavior in different contexts. In this work, we develop a persona-based graph neural network framework called PersonaSAGE that learns multiple persona-based embeddings for each node in the graph. Such disentangled representations are more interpretable and useful than a single embedding. Furthermore, PersonaSAGE learns the appropriate set of persona embeddings for each node in the graph, and every node can have a different number of assigned persona embeddings. The framework is flexible enough and the general design helps in the wide applicability of the learned embeddings to suit the domain. We utilize publicly available benchmark datasets to evaluate our approach and against a variety of baselines. The experiments demonstrate the effectiveness of PersonaSAGE for a variety of important tasks including link prediction where we achieve an average gain of 15% while remaining competitive for node classification. Finally, we also demonstrate the utility of PersonaSAGE with a case study for personalized recommendation of different entity types in a data management platform.

G-Enum histograms are a new fast and fully automated method for irregular histogram construction. By framing histogram construction as a density estimation problem and its automation as a model selection task, these histograms leverage the Minimum Description Length principle (MDL) to derive two different model selection criteria. Several proven theoretical results about these criteria give insights about their asymptotic behavior and are used to speed up their optimisation. These insights, combined to a greedy search heuristic, are used to construct histograms in linearithmic time rather than the polynomial time incurred by previous works. The capabilities of the proposed MDL density estimation method are illustrated with reference to other fully automated methods in the literature, both on synthetic and large real-world data sets.

This paper presents an introduction to the state-of-the-art in anomaly and change-point detection. On the one hand, the main concepts needed to understand the vast scientific literature on those subjects are introduced. On the other, a selection of important surveys and books, as well as two selected active research topics in the field, are presented.

Learning fair graph representations for downstream applications is becoming increasingly important, but existing work has mostly focused on improving fairness at the global level by either modifying the graph structure or objective function without taking into account the local neighborhood of a node. In this work, we formally introduce the notion of neighborhood fairness and develop a computational framework for learning such locally fair embeddings. We argue that the notion of neighborhood fairness is more appropriate since GNN-based models operate at the local neighborhood level of a node. Our neighborhood fairness framework has two main components that are flexible for learning fair graph representations from arbitrary data: the first aims to construct fair neighborhoods for any arbitrary node in a graph and the second enables adaption of these fair neighborhoods to better capture certain application or data-dependent constraints, such as allowing neighborhoods to be more biased towards certain attributes or neighbors in the graph.Furthermore, while link prediction has been extensively studied, we are the first to investigate the graph representation learning task of fair link classification. We demonstrate the effectiveness of the proposed neighborhood fairness framework for a variety of graph machine learning tasks including fair link prediction, link classification, and learning fair graph embeddings. Notably, our approach achieves not only better fairness but also increases the accuracy in the majority of cases across a wide variety of graphs, problem settings, and metrics.

With the advent of deep learning application on edge devices, researchers actively try to optimize their deployments on low-power and restricted memory devices. There are established compression method such as quantization, pruning, and architecture search that leverage commodity hardware. Apart from conventional compression algorithms, one may redesign the operations of deep learning models that lead to more efficient implementation. To this end, we propose EuclidNet, a compression method, designed to be implemented on hardware which replaces multiplication, $xw$, with Euclidean distance $(x-w)^2$. We show that EuclidNet is aligned with matrix multiplication and it can be used as a measure of similarity in case of convolutional layers. Furthermore, we show that under various transformations and noise scenarios, EuclidNet exhibits the same performance compared to the deep learning models designed with multiplication operations.