机器学习，特别是深度学习方法在许多模式识别和数据处理问题，游戏玩法中都优于人类的能力，现在在科学发现中也起着越来越重要的作用。机器学习在分子科学中的关键应用是通过使用密度函数理论，耦合群或其他量子化学方法获得的电子schr \“ odinger方程的Ab-Initio溶液中的势能表面或力场。我们回顾了一种最新和互补的方法：使用机器学习来辅助从第一原理中直接解决量子化学问题。具体来说，我们专注于使用神经网络ANSATZ功能的量子蒙特卡洛（QMC）方法，以解决电子SCHR \ “ Odinger方程在第一和第二量化中，计算场和激发态，并概括多个核构型。与现有的量子化学方法相比，这些新的深QMC方法具有以相对适度的计算成本生成高度准确的Schr \“ Odinger方程的溶液。

变形量子电路用于量子机器学习和变分量子仿真任务。设计良好的变形电路或预测对给定学习或优化任务的表现如何尚不清楚。在这里，我们讨论了这些问题，使用神经切线内核理论分析变分量子电路。我们定义了量子神经切线内核，并在优化和学习任务中获得了相关损失函数的动态方程。我们分析了冻结极限或懒惰训练制度的动态，其中变分角缓慢变化，线性扰动足够好。我们将分析扩展到动态设置，包括变分角的二次校正。然后，我们考虑混合量子古典架构并定义混合核的大宽度限制，表明混合量子 - 经典神经网络可以大致高斯。这里提出的结果显示了用于量子机器学习和优化问题的变分量子电路的训练动态的分析谅解的限制。这些分析结果得到了量子机器学习实验的数值模拟支持。

Process monitoring and control are essential in modern industries for ensuring high quality standards and optimizing production performance. These technologies have a long history of application in production and have had numerous positive impacts, but also hold great potential when integrated with Industry 4.0 and advanced machine learning, particularly deep learning, solutions. However, in order to implement these solutions in production and enable widespread adoption, the scalability and transferability of deep learning methods have become a focus of research. While transfer learning has proven successful in many cases, particularly with computer vision and homogenous data inputs, it can be challenging to apply to heterogeneous data. Motivated by the need to transfer and standardize established processes to different, non-identical environments and by the challenge of adapting to heterogeneous data representations, this work introduces the Domain Adaptation Neural Network with Cyclic Supervision (DBACS) approach. DBACS addresses the issue of model generalization through domain adaptation, specifically for heterogeneous data, and enables the transfer and scalability of deep learning-based statistical control methods in a general manner. Additionally, the cyclic interactions between the different parts of the model enable DBACS to not only adapt to the domains, but also match them. To the best of our knowledge, DBACS is the first deep learning approach to combine adaptation and matching for heterogeneous data settings. For comparison, this work also includes subspace alignment and a multi-view learning that deals with heterogeneous representations by mapping data into correlated latent feature spaces. Finally, DBACS with its ability to adapt and match, is applied to a virtual metrology use case for an etching process run on different machine types in semiconductor manufacturing.

An Anomaly Detection (AD) System for Self-diagnosis has been developed for Multiphase Flow Meter (MPFM). The system relies on machine learning algorithms for time series forecasting, historical data have been used to train a model and to predict the behavior of a sensor and, thus, to detect anomalies.

Building a quantum analog of classical deep neural networks represents a fundamental challenge in quantum computing. A key issue is how to address the inherent non-linearity of classical deep learning, a problem in the quantum domain due to the fact that the composition of an arbitrary number of quantum gates, consisting of a series of sequential unitary transformations, is intrinsically linear. This problem has been variously approached in the literature, principally via the introduction of measurements between layers of unitary transformations. In this paper, we introduce the Quantum Path Kernel, a formulation of quantum machine learning capable of replicating those aspects of deep machine learning typically associated with superior generalization performance in the classical domain, specifically, hierarchical feature learning. Our approach generalizes the notion of Quantum Neural Tangent Kernel, which has been used to study the dynamics of classical and quantum machine learning models. The Quantum Path Kernel exploits the parameter trajectory, i.e. the curve delineated by model parameters as they evolve during training, enabling the representation of differential layer-wise convergence behaviors, or the formation of hierarchical parametric dependencies, in terms of their manifestation in the gradient space of the predictor function. We evaluate our approach with respect to variants of the classification of Gaussian XOR mixtures - an artificial but emblematic problem that intrinsically requires multilevel learning in order to achieve optimal class separation.

Aliasing is a highly important concept in signal processing, as careful consideration of resolution changes is essential in ensuring transmission and processing quality of audio, image, and video. Despite this, up until recently aliasing has received very little consideration in Deep Learning, with all common architectures carelessly sub-sampling without considering aliasing effects. In this work, we investigate the hypothesis that the existence of adversarial perturbations is due in part to aliasing in neural networks. Our ultimate goal is to increase robustness against adversarial attacks using explainable, non-trained, structural changes only, derived from aliasing first principles. Our contributions are the following. First, we establish a sufficient condition for no aliasing for general image transformations. Next, we study sources of aliasing in common neural network layers, and derive simple modifications from first principles to eliminate or reduce it. Lastly, our experimental results show a solid link between anti-aliasing and adversarial attacks. Simply reducing aliasing already results in more robust classifiers, and combining anti-aliasing with robust training out-performs solo robust training on $L_2$ attacks with none or minimal losses in performance on $L_{\infty}$ attacks.

The problem of generating an optimal coalition structure for a given coalition game of rational agents is to find a partition that maximizes their social welfare and is known to be NP-hard. This paper proposes GCS-Q, a novel quantum-supported solution for Induced Subgraph Games (ISGs) in coalition structure generation. GCS-Q starts by considering the grand coalition as initial coalition structure and proceeds by iteratively splitting the coalitions into two nonempty subsets to obtain a coalition structure with a higher coalition value. In particular, given an $n$-agent ISG, the GCS-Q solves the optimal split problem $\mathcal{O} (n)$ times using a quantum annealing device, exploring $\mathcal{O}(2^n)$ partitions at each step. We show that GCS-Q outperforms the currently best classical solvers with its runtime in the order of $n^2$ and an expected worst-case approximation ratio of $93\%$ on standard benchmark datasets.

Anomaly Detection is a relevant problem that arises in numerous real-world applications, especially when dealing with images. However, there has been little research for this task in the Continual Learning setting. In this work, we introduce a novel approach called SCALE (SCALing is Enough) to perform Compressed Replay in a framework for Anomaly Detection in Continual Learning setting. The proposed technique scales and compresses the original images using a Super Resolution model which, to the best of our knowledge, is studied for the first time in the Continual Learning setting. SCALE can achieve a high level of compression while maintaining a high level of image reconstruction quality. In conjunction with other Anomaly Detection approaches, it can achieve optimal results. To validate the proposed approach, we use a real-world dataset of images with pixel-based anomalies, with the scope to provide a reliable benchmark for Anomaly Detection in the context of Continual Learning, serving as a foundation for further advancements in the field.

Digital media have enabled the access to unprecedented literary knowledge. Authors, readers, and scholars are now able to discover and share an increasing amount of information about books and their authors. Notwithstanding, digital archives are still unbalanced: writers from non-Western countries are less represented, and such a condition leads to the perpetration of old forms of discrimination. In this paper, we present the Under-Represented Writers Knowledge Graph (URW-KG), a resource designed to explore and possibly amend this lack of representation by gathering and mapping information about works and authors from Wikidata and three other sources: Open Library, Goodreads, and Google Books. The experiments based on KG embeddings showed that the integrated information encoded in the graph allows scholars and users to be more easily exposed to non-Western literary works and authors with respect to Wikidata alone. This opens to the development of fairer and effective tools for author discovery and exploration.