Exploring Quantum Neural Networks for Demand Forecasting.

Computational cell metabolism models seek to provide metabolic explanations of cell behavior under different conditions or following genetic alterations, help in the optimization of in vitro cell growth environments, or predict cellular behavior in vivo and in vitro. In the extremes, mechanistic models can include highly detailed descriptions of a small number of metabolic reactions or an approximate representation of an entire metabolic network. To date, all mechanistic models have required details of individual metabolic reactions, either kinetic parameters or metabolic flux, as well as information about extracellular and intracellular metabolite concentrations. Despite the extensive efforts and the increasing availability of high-quality data, required in vivo data are not available for the majority of known metabolic reactions; thus, mechanistic models are based primarily on ex vivo kinetic measurements and limited flux information. Machine learning approaches provide an alternative for derivation of functional dependencies from existing data. The increasing availability of metabolomic and lipidomic data, with growing feature coverage as well as sample set size, is expected to provide new data options needed for derivation of machine learning models of cell metabolic processes. Moreover, machine learning analysis of longitudinal data can lead to predictive models of cell behaviors over time. Conversely, machine learning models trained on steady-state data can provide descriptive models for the comparison of metabolic states in different environments or disease conditions. Additionally, inclusion of metabolic network knowledge in these analyses can further help in the development of models with limited data.This chapter will explore the application of machine learning to the modeling of cell metabolism. We first provide a theoretical explanation of several machine learning and hybrid mechanistic machine learning methods currently being explored to model metabolism. Next, we introduce several avenues for improving these models with machine learning. Finally, we provide protocols for specific examples of the utilization of machine learning in the development of predictive cell metabolism models using metabolomic data. We describe data preprocessing, approaches for training of machine learning models for both descriptive and predictive models, and the utilization of these models in synthetic and systems biology. Detailed protocols provide a list of software tools and libraries used for these applications, step-by-step modeling protocols, troubleshooting, as well as an overview of existing limitations to these approaches.

This paper analyzes the optimization features of machine learning (ML) model training procedures using multi-GPU systems to enhance cyber security in telecommunication networks. A key aspect of the study is the use of data parallelism, which allows the distribution of the training load across multiple GPUs, significantly reducing training time and improving model accuracy-critical factors for rapid threat detection in cyberspace. A novel approach for optimizing data batch size using Mutual Information (MI) is proposed, which harmonizes the utilization of computational resources with the information content of the training data. MI helps to determine the optimal data batch size that minimizes training errors and improves model accuracy without a significant increase in training time. Experimental results demonstrate the substantial advantages of multi-GPU configurations compared to single-GPU setups, providing faster training and improved model accuracy. It was particularly emphasized that MI-guided batch size tuning significantly outperforms traditional manual tuning methods, ensuring higher validation accuracy and reducing training time. The study showed that the MI-based approach is an effective tool for addressing the problem of optimizing ML model training processes in real-world scenarios where cyber security is critical. The proposed methods allow ML models to train faster and more accurately identify potential threats, making them particularly relevant for telecommunication networks where a rapid response to new threats in real time is required. The implementation of modern computational technologies such as multi-GPU systems and MI-optimized training enhances the efficiency and accuracy of machine learning models. This, in turn, improves cyber security measures and ensures a more reliable defence of telecommunication networks against malicious attacks. It is noted that the proposed approaches can be adapted not only for cyber security but also for other areas where high model accuracy and fast training are important. Future research prospects include the development of new machine learning methods, particularly deep neural networks, the exploration of alternative computational architectures such as quantum computing or distributed systems, and their integration into real-time systems. Special attention should be paid to the ethical aspects of implementing automated cyber security systems, particularly in preventing bias in algorithms and ensuring fairness in their application.

Quantum Neural Networks (QNN) is a burgeoning new field built upon the combination of classical neural networks and quantum computations, which has many problems needed to solve. The predictive model of QNN is an issue that must be settled to develop QNN based on proportional integral derivative neural networks and quantum computation, which can be so called generalized quantum neural networks (GQNN). Firstly, we describe the theory of quantum computation and neural networks. Secondly, it can realize the algorithm of prediction to construct the modeling of generalized quantum neural networks for those complexity nonlinear systems. Finally, using an example explains the model of generalized quantum neural networks. The computational results shows that GQNN is more effective than conventional neural networks.

Aim: The majority of machine learning (ML) models in healthcare are built on retrospective data, much of which is collected without explicit patient consent for use in artificial intelligence (AI) and ML applications. The primary aim of this study was to evaluate whether clinicians and scientific researchers themselves consent to provide their own data for the training of ML models. Materials and Methods: This survey was conducted through an anonymous online survey, utilizing platforms such as Telegram, LinkedIn, and Viber. The target audience comprised specific international groups, primarily Russian, German, and English-speaking, of clinicians and scientific researchers. These participants ranged in their levels of expertise and experience, from beginners to veterans. The survey centered on a singular, pivotal question: “Do You Consent to the Use of Your Biological and Private Data for Training Machine Learning and AI Models?” Respondents had the option to choose from three responses: “Yes” and “No”. Results: The survey was conducted in January 2024. A total of 119 unique and verified individuals participated in the survey. The results revealed that only 50% of respondents (63 persons) expressed consent to provide their own data for the training of ML and AI models. Conclusion: In the development of ML and AI models, particularly open-source ones, it is crucial to ascertain whether participants are willing to provide their private data. While ML algorithms can transform the nature of data, it is important to remember that the primary owner of this data is the individual. Our findings show that in 50% of the cases, even participants from scientific research and clinical backgrounds – individuals typically accountable for ensuring data quality in AI and ML model development – do not consent to the use of their data in AI and ML settings. This highlights the need for more stringent consent processes and ethical considerations in the utilization of personal data in AI and ML research.

Image processing through machine learning techniques such as neural networks is a field of study that has been advancing for some years, but still has open workspaces. Likewise, Transfer Learning (TL) is a more recent approach that has been developed as an alternative to advance in the solution of some problems associated with the training of machine learning models. In this order of ideas, this work seeks to combine image processing and TL for the creation of a model that allows identifying and categorizing emotions in images taken from recordings of face-to-face classes at the university level. This study seeks to combine the benefits of image processing techniques with the ability to transfer knowledge from previously trained models, which allows a more effective detection of emotions in a variety of educational contexts, initially, classes and activities developed in these contexts. The results show that it is feasible to transfer emotion classification models generated from training models with a generic dataset and then transfer them to a particular case represented in a smaller dataset of images taken from a face-to-face educational context. Regarding the F Score performance metric, the algorithm that delivered the best results was LinInt: Linear Interpolation between SrcOnly and TgtOnly with 83.7% accuracy for the transferred model, this is compared to other models such as RegularTransferNN - Regular Transfer with Neural Networks and RegularTransferLR - Regular Transfer with Linear Regression by Transfer learning techniques tested, and also to classifiers such as SVM - Support Vector Machine and KNN - K-Nearest Neighbors.

This paper provides an overview of the following three modeling approaches – Physics-based Modeling, Machine Learning, and Hybrid Modeling (Physics-based Modeling & Machine Learning combined), and addresses their applicability for multiphase flow simulations in specific use-cases. Physics-based modeling builds on well understood concepts in, e.g., thermodynamics, fluid dynamics, fluid modeling and optimization techniques. It requires deep domain knowledge as well as accurate fluid data and may incur significant computational cost. Machine Learning systems are based on learning algorithms, which find relationships between sensor data and output variables in a training dataset. The approach requires a good understanding of the learning algorithms and statistics. Small datasets or changes in operational conditions limit the suitability of this approach. Hybrid Models combine Physics with Machine Learning, and these models are on a sliding scale between pure Physics-based Models and pure Machine Learning Models. The individual use-case defines how the Hybrid Model is configured and where it sits on the sliding scale. Here, we will investigate three different use-cases: Physics supporting Machine Learning: Use physics to generate data to support training of machine learning models when data is sparse. Machine Learning supporting Physics: Use machine learning to provide additional input to physics modeling when available data does not suffice to achieve accurate numerical solutions. True Hybrid: Close the circle and use physics for feature engineering to improve the machine learning models, which then provide synthetic data as input to physics-based simulations. We observe that there is not one universal solution. On the one hand, flow simulations may address situations which are stochastic in nature and not deterministic. Here, a machine learning model based on physics-based simulations fits the purpose well. On the other hand, there are situations when machine learning can deduce relations between parameters such that you can provide additional input into physics-based models. One such example is to address the oil-water split at very high water cuts. By adopting the appropriate combination, the hybrid approach results in superior accuracy and offers the ability to address a broader range of applications than physics or machine learning alone.

SummaryAccurate prediction of the solubility of chemical substances in solvents remains a challenge. The sparsity of high-quality solubility data is recognized as the biggest hurdle in the development of robust data-driven methods for practical use. Nonetheless, the effects of the quality and quantity of data on aqueous solubility predictions have not yet been scrutinized. In this study, the roles of the size and the quality of data sets on the performances of the solubility prediction models are unraveled, and the concepts of actual and observed performances are introduced. In an effort to curtail the gap between actual and observed performances, a quality-oriented data selection method, which evaluates the quality of data and extracts the most accurate part of it through statistical validation, is designed. Applying this method on the largest publicly available solubility database and using a consensus machine learning approach, a top-performing solubility prediction model is achieved.

According to recent research on the brain and cognition, the microtubule level activities in the brain are in accordance with the quantum mechanical concepts. Consciousness is the emergent phenomenon of the brain’s subsystems and the quantum neural correlates. Based on the global work-space theory and traditional neural networks, investigations in machine consciousness and machine intelligence are reporting new techniques. In this study, a novel approach using circuit-based quantum neural network is proposed and simulated. This approach satisfies all the criteria of quantum computing and is tested for the exclusive OR (XOR) gate’s nonlinear learning. As a result of the use of quantum gates, various quantum circuits, such as quantum adders and subtractors, are also created and included in the designing and simulation of circuit of the quantum neural networks. Moreover, it is also argued that the proposed circuit of quantum neural network may also be tested and implemented on real quantum computer hardware. The present study also stresses the applicability of techniques of machine learning algorithms such as quantum and classical neural networks to various challenges of High Energy Physics.

<p>Where landslide hazard mitigation is impossible, Early Warning Systems are a valuable alternative to reduce landslide risk. Nowcasting and Early Warning Systems for landslide hazard mitigation have been implemented mostly at local scale, as such systems are often difficult to implement at regional scale or in remote areas due to dependency on fieldwork as well as local sensors. In recent years, various studies have demonstrated the effective application of machine learning for deformation forecasting of slow-moving, non-catastrophic, deep-seated landslides. Machine learning, combined with satellite remote sensing products offers new opportunities for both local and regional monitoring of deep-seated landslides and associated processes.</p><p>We tested the opportunities for machine learning on a multi-sensor monitored Austrian landslide. Our goal was to link conditions on the slope to the deformation pattern, to nowcast the deformation accelerations four days ahead of time. The in-situ sensors enabled us to test various model configurations based on combinations of local, remote sensing and retrospective analysis data sources. Our early results with shallow neural networks provide important context for future attempts. The complexities encountered were twofold: the machine learning model is poorly constrained due to the limited time span of five years of observations, and standard error metrics, like mean squared error, are unsuitable for model optimizations for landslide nowcasting.</p><p>First, even in Europe, with a six-day repeat cycle for Sentinel-1, there will be less than 500 InSAR deformation estimates from the start of the mission early 2015 to the end of 2022. As as consequence, there are only a few uniquely identifiable accelerations at the slope, and their timing is poorly defined within the six days between acquisitions. Therefore, the amount of training data is limited compared to the potentially large number of variables in more powerful machine learning models. On the Austrian slope we could rely on local, daily deformation measurements, to reveal sub-weekly minor accelerations, and to simulate potential, future, data availability.</p><p>Second, training of machine learning models is typically aimed at minimizing the average error. However, the average is a poor descriptor of the landslide accelerations that are deviations from the average, long-term behaviour. An alternative error metric was developed, that is more resiliant to slight timing errors.</p><p>Therefore, landslide deformation nowcasting is not a straightforward application of machine learning and there is a long road ahead for the large scale implementation of machine learning in landslide nowcasting and Early Warning Systems. Next step will be to evaluate our model on a landslide with a stronger deformation signal and more rapid onset of acceleration. We expect that these additional experiments will strengthen our preliminary conclusion that a successful nowcasting system requires simple, robust models and frequent, high quality and event rich data to train the system.</p>

With the advances in machine learning techniques and the potency of cloud computing there is an increasing adoption of third party cloud services for outsourcing training and prediction of machine learning models. Although the usage of cloud hosted machine learning services enables more efficient storage and computation on data, the privacy concerns and issues surrounding data sovereignty remain an important challenge. Privacy preserving machine learning provides a promising solution. In this paper, a privacy preserving neural network generation and utilisation framework is presented, the PPNNBP framework. PPNNBP allows model training and prediction to be securely delegated to a third party with minimal data owner participation once the input data have been encrypted without recourse to secret sharing or multiple party setting. This is achieved using a proposed fully homomorphic encryption scheme, the Modified Liu Scheme (MLS), that permits certain operations over cyphertexts and features order preservation. The PPNNBP framework using MLS addresses the challenge of the computational complexity of model learning using existing schemes; a complexity caused by the increasing size of cyphertexts (cyphertexts inflation) and the quantity of noise introduced into cyphertexts through the application of multiplication operations, as the learning progresses. Both the PPNNBP framework and MLS are fully described and analysed. The reported evaluation demonstrates that the PPNNBP framework achieves an accuracy that is comparable to that obtained using a “standard” framework, whilst at the same time operating in a secure manner with minimal data owner participation.

The future 6G network will be able to connect massive and various unmanned vehicles (UxVs) into the network, bringing novel requirements toward UxV network security and data privacy. Deploying machine learning (ML)-based intrusion detection on UxVs can be one promising approach. The conventional approach cannot fulfill security and privacy requirements, as the structure can be more flexible, and there may be a lack of a central node in the 6G-based UxV network. Moreover, UxV clients can exhibit high heterogeneity with extremely class-imbalanced training samples. With the presence of federated learning (FL), UxVs can collaborate to train and update ML models while preserving data privacy in the UxV security critical scenario. However, most past works focused on centralized approaches, using cloud servers to assist intrusion detection and service deployments. This article introduces an FL framework with a decentralized design for training ML models on UxVs using intrusion detection as a study case. This scheme can be more flexible, as UxV clients can collaborate to train and synchronize models without the central server. Simulation experiments were conducted to evaluate the efficiency of the proposed approach. Experimental results and theoretical analysis confirm that the proposed method outperforms baseline models with FedAvg and local-trained client models.

Artificial intelligence (AI) has huge potential to accelerate drug discovery, but challenges remain in implementing AI algorithms that can be used by the broad scientific community. Identification of molecular features and their subsequent use in training of machine learning models may permit prediction of new molecules with enhanced properties. Predictive modeling is particularly applicable to analysis of structure-activity relationships (SARs) and would be a useful tool in the hands of laboratory medicinal chemists. This requires a software platform that is chemically intuitive while providing the user with access to AI methods. The KNIME platform provides such an environment through inclusion of broad chemical toolsets and a user-friendly approach for utilization of machine learning for analysis of SAR data. Here, we illustrate use of KNIME for this purpose, with a focus on discovery of features of highly potent tau inhibitors from a series of structurally diverse polyphenols. Workflows are described that enable implementation of AI tools in KNIME for diverse SAR projects.

The rising machine learning (ML) models have become the preferred way for landslide detection based on remote sensing images, but the performance of these models in a sample-free area are rarely concerned in many studies. In this study, we used a cross-validation method (training model in one area and validation in another) to compare the model portability of trained ML models applied in an “off-site” area, as a consideration of the landslide detection ability of these models in sample-free areas. We integrate nighttime light imagery, multi-seasonal optical Landsat time-series and digital elevation data, and we employed support vector machines (SVM), artificial neural networks (ANN) and random forest (RF) models to classify the satellite imagery and identify landslides. Samples of two scenarios generated from two subareas of the Jiuzhaigou disaster-stricken region are used for the cross-application and accuracy evaluation of three ML models. The results revealed that when the trained models are applied in areas outside those in which they were developed, the landslide identification accuracy of these three models has declined. Especially for the SVM and ANN models, the accuracy is greatly reduced and there appears a seriously imbalanced user’s and producer’s accuracy. However, although the performance of the RF model is lower than that of SVM and ANN models in their local area, the RF model exhibits stable portability, and retains the original performance and achieves a satisfactory balance between overestimation and underestimation in “off-site” areas. An additional validation from a new area proved that the landslide detection performance of the RF model with stable portability is higher than that of the SVM and ANN models in “off-site” areas. The results suggest that evaluating the model portability through cross-application can be a useful way to determine the most suitable model for landslide detection in “off-site” areas with a similar geographic environment to model development areas, so as to maximize the accuracy of landslide detection based on limited samples.

The increase of the computational power in edge devices has enabled the penetration of distributed machine learning technologies such as federated learning, which allows to build collaborative models performing the training locally in the edge devices, improving the efficiency and the privacy for training of machine learning models, as the data remains in the edge devices. However, in some IoT networks the connectivity between devices and system components can be limited, which prevents the use of federated learning, as it requires a central node to orchestrate the training of the model. To sidestep this, peer-to-peer learning appears as a promising solution, as it does not require such an orchestrator. On the other side, the security challenges in IoT deployments have fostered the use of machine learning for attack and anomaly detection. In these problems, under supervised learning approaches, the training datasets are typically imbalanced, i.e. the number of anomalies is very small compared to the number of benign data points, which requires the use of re-balancing techniques to improve the algorithms' performance. In this paper, we propose a novel peer-to-peer algorithm,P2PK-SMOTE, to train supervised anomaly detection machine learning models in non-IID scenarios, including mechanisms to locally re-balance the training datasets via synthetic generation of data points from the minority class. To improve the performance in non-IID scenarios, we also include a mechanism for sharing a small fraction of synthetic data from the minority class across devices, aiming to reduce the risk of data de-identification. Our experimental evaluation in real datasets for IoT anomaly detection across a different set of scenarios validates the benefits of our proposed approach.

Fatal accidents are a major issue hindering the wide acceptance of safety-critical systems that employ machine learning and deep learning models, such as automated driving vehicles. In order to use machine learning in a safety-critical system, it is necessary to demonstrate the safety and security of the system through engineering processes. However, thus far, no such widely accepted engineering concepts or frameworks have been established for these systems. The key to using a machine learning model in a deductively engineered system is decomposing the data-driven training of machine learning models into requirement, design, and verification, particularly for machine learning models used in safety-critical systems. Simultaneously, open problems and relevant technical fields are not organized in a manner that enables researchers to select a theme and work on it. In this study, we identify, classify, and explore the open problems in engineering (safety-critical) machine learning systems—that is, in terms of requirement, design, and verification of machine learning models and systems—as well as discuss related works and research directions, using automated driving vehicles as an example. Our results show that machine learning models are characterized by a lack of requirements specification, lack of design specification, lack of interpretability, and lack of robustness. We also perform a gap analysis on a conventional system quality standard SQuaRE with the characteristics of machine learning models to study quality models for machine learning systems. We find that a lack of requirements specification and lack of robustness have the greatest impact on conventional quality models.