Studying the dynamics of open quantum systems can enable breakthroughs both in fundamental physics and applications to quantum engineering and quantum computation. Since the density matrix $\rho$, which is the fundamental description for the dynamics of such systems, is high-dimensional, customized deep generative neural networks have been instrumental in modeling $\rho$. However, the complex-valued nature and normalization constraints of $\rho$, as well as its complicated dynamics, prohibit a seamless connection between open quantum systems and the recent advances in deep generative modeling. Here we lift that limitation by utilizing a reformulation of open quantum system dynamics to a partial differential equation (PDE) for a corresponding probability distribution $Q$, the Husimi Q function. Thus, we model the Q function seamlessly with off-the-shelf deep generative models such as normalizing flows. Additionally, we develop novel methods for learning normalizing flow evolution governed by high-dimensional PDEs based on the Euler method and the application of the time-dependent variational principle. We name the resulting approach $Q$-$Flow$ and demonstrate the scalability and efficiency of Q-Flow on open quantum system simulations, including the dissipative harmonic oscillator and the dissipative bosonic model. Q-Flow is superior to conventional PDE solvers and state-of-the-art physics-informed neural network solvers, especially in high-dimensional systems.

In the past few years, DRL has become a valuable solution to automatically learn efficient resource management strategies in complex networks with time-varying statistics. However, the increased complexity of 5G and Beyond networks requires correspondingly more complex learning agents and the learning process itself might end up competing with users for communication and computational resources. This creates friction: on the one hand, the learning process needs resources to quickly convergence to an effective strategy; on the other hand, the learning process needs to be efficient, i.e., take as few resources as possible from the user's data plane, so as not to throttle users' QoS. In this paper, we investigate this trade-off and propose a dynamic strategy to balance the resources assigned to the data plane and those reserved for learning. With the proposed approach, a learning agent can quickly converge to an efficient resource allocation strategy and adapt to changes in the environment as for the CL paradigm, while minimizing the impact on the users' QoS. Simulation results show that the proposed method outperforms static allocation methods with minimal learning overhead, almost reaching the performance of an ideal out-of-band CL solution.

Online tuning of real-world plants is a complex optimisation problem that continues to require manual intervention by experienced human operators. Autonomous tuning is a rapidly expanding field of research, where learning-based methods, such as Reinforcement Learning-trained Optimisation (RLO) and Bayesian optimisation (BO), hold great promise for achieving outstanding plant performance and reducing tuning times. Which algorithm to choose in different scenarios, however, remains an open question. Here we present a comparative study using a routine task in a real particle accelerator as an example, showing that RLO generally outperforms BO, but is not always the best choice. Based on the study's results, we provide a clear set of criteria to guide the choice of algorithm for a given tuning task. These can ease the adoption of learning-based autonomous tuning solutions to the operation of complex real-world plants, ultimately improving the availability and pushing the limits of operability of these facilities, thereby enabling scientific and engineering advancements.

Graph Neural Networks (GNNs) have demonstrated remarkable success in learning from graph-structured data. However, they face significant limitations in expressive power, struggling with long-range interactions and lacking a principled approach to modeling higher-order structures and group interactions. Cellular Isomorphism Networks (CINs) recently addressed most of these challenges with a message passing scheme based on cell complexes. Despite their advantages, CINs make use only of boundary and upper messages which do not consider a direct interaction between the rings present in the underlying complex. Accounting for these interactions might be crucial for learning representations of many real-world complex phenomena such as the dynamics of supramolecular assemblies, neural activity within the brain, and gene regulation processes. In this work, we propose CIN++, an enhancement of the topological message passing scheme introduced in CINs. Our message passing scheme accounts for the aforementioned limitations by letting the cells to receive also lower messages within each layer. By providing a more comprehensive representation of higher-order and long-range interactions, our enhanced topological message passing scheme achieves state-of-the-art results on large-scale and long-range chemistry benchmarks.

The industry 4.0 is leveraging digital technologies and machine learning techniques to connect and optimize manufacturing processes. Central to this idea is the ability to transform raw data into human understandable knowledge for reliable data-driven decision-making. Convolutional Neural Networks (CNNs) have been instrumental in processing image data, yet, their ``black box'' nature complicates the understanding of their prediction process. In this context, recent advances in the field of eXplainable Artificial Intelligence (XAI) have proposed the extraction and localization of concepts, or which visual cues intervene on the prediction process of CNNs. This paper tackles the application of concept extraction (CE) methods to industry 4.0 scenarios. To this end, we modify a recently developed technique, ``Extracting Concepts with Local Aggregated Descriptors'' (ECLAD), improving its scalability. Specifically, we propose a novel procedure for calculating concept importance, utilizing a wrapper function designed for CNNs. This process is aimed at decreasing the number of times each image needs to be evaluated. Subsequently, we demonstrate the potential of CE methods, by applying them in three industrial use cases. We selected three representative use cases in the context of quality control for material design (tailored textiles), manufacturing (carbon fiber reinforcement), and maintenance (photovoltaic module inspection). In these examples, CE was able to successfully extract and locate concepts directly related to each task. This is, the visual cues related to each concept, coincided with what human experts would use to perform the task themselves, even when the visual cues were entangled between multiple classes. Through empirical results, we show that CE can be applied for understanding CNNs in an industrial context, giving useful insights that can relate to domain knowledge.

Internet traffic volume estimation has a significant impact on the business policies of the ISP (Internet Service Provider) industry and business successions. Forecasting the internet traffic demand helps to shed light on the future traffic trend, which is often helpful for ISPs decision-making in network planning activities and investments. Besides, the capability to understand future trend contributes to managing regular and long-term operations. This study aims to predict the network traffic volume demand using deep sequence methods that incorporate Empirical Mode Decomposition (EMD) based noise reduction, Empirical rule based outlier detection, and $K$-Nearest Neighbour (KNN) based outlier mitigation. In contrast to the former studies, the proposed model does not rely on a particular EMD decomposed component called Intrinsic Mode Function (IMF) for signal denoising. In our proposed traffic prediction model, we used an average of all IMFs components for signal denoising. Moreover, the abnormal data points are replaced by $K$ nearest data points average, and the value for $K$ has been optimized based on the KNN regressor prediction error measured in Root Mean Squared Error (RMSE). Finally, we selected the best time-lagged feature subset for our prediction model based on AutoRegressive Integrated Moving Average (ARIMA) and Akaike Information Criterion (AIC) value. Our experiments are conducted on real-world internet traffic datasets from industry, and the proposed method is compared with various traditional deep sequence baseline models. Our results show that the proposed EMD-KNN integrated prediction models outperform comparative models.

Recent work has shown that forward- and reverse- mode automatic differentiation (AD) over the reals is almost always correct in a mathematically precise sense. However, actual programs work with machine-representable numbers (e.g., floating-point numbers), not reals. In this paper, we study the correctness of AD when the parameter space of a neural network consists solely of machine-representable numbers. In particular, we analyze two sets of parameters on which AD can be incorrect: the incorrect set on which the network is differentiable but AD does not compute its derivative, and the non-differentiable set on which the network is non-differentiable. For a neural network with bias parameters, we first prove that the incorrect set is always empty. We then prove a tight bound on the size of the non-differentiable set, which is linear in the number of non-differentiabilities in activation functions, and give a simple necessary and sufficient condition for a parameter to be in this set. We further prove that AD always computes a Clarke subderivative even on the non-differentiable set. We also extend these results to neural networks possibly without bias parameters.

The UK should bar technology developers from working on advanced artificial intelligence tools unless they have a licence to do so, Labour has said. Ministers should introduce much stricter rules around companies training their AI products on vast datasets of the kind used by OpenAI to build ChatGPT, Lucy Powell, Labour's digital spokesperson, told the Guardian. Her comments come amid a rethink at the top of government over how to regulate the fast-moving world of AI, with the prime minister, Rishi Sunak, acknowledging it could pose an "existential" threat to humanity. One of the government's advisers on artificial intelligence also said on Monday that humanity could have only two years before AI is able to outwit people, the latest in a series of stark warnings about the threat posed by the fast-developing technology. Powell said: "My real point of concern is the lack of any regulation of the large language models that can then be applied across a range of AI tools, whether that's governing how they are built, how they are managed or how they are controlled."

Retrosynthesis is a procedure where a target molecule is transformed into potential reactants and thus the synthesis routes can be identified. Recently, computational approaches have been developed to accelerate the design of synthesis routes. In this paper, we develop a generative framework $\mathsf{G^2Retro}$ for one-step retrosynthesis prediction. $\mathsf{G^2Retro}$ imitates the reversed logic of synthetic reactions. It first predicts the reaction centers in the target molecules (products), identifies the synthons needed to assemble the products, and transforms these synthons into reactants. $\mathsf{G^2Retro}$ defines a comprehensive set of reaction center types, and learns from the molecular graphs of the products to predict potential reaction centers. To complete synthons into reactants, $\mathsf{G^2Retro}$ considers all the involved synthon structures and the product structures to identify the optimal completion paths, and accordingly attaches small substructures sequentially to the synthons. Here we show that $\mathsf{G^2Retro}$ is able to better predict the reactants for given products in the benchmark dataset than the state-of-the-art methods.

Topology optimization (TO) is a method of deriving an optimal design that satisfies a given load and boundary conditions within a design domain. This method enables effective design without initial design, but has been limited in use due to high computational costs. At the same time, machine learning (ML) methodology including deep learning has made great progress in the 21st century, and accordingly, many studies have been conducted to enable effective and rapid optimization by applying ML to TO. Therefore, this study reviews and analyzes previous research on ML-based TO (MLTO). Two different perspectives of MLTO are used to review studies: (1) TO and (2) ML perspectives. The TO perspective addresses "why" to use ML for TO, while the ML perspective addresses "how" to apply ML to TO. In addition, the limitations of current MLTO research and future research directions are examined.