Application of graph neural networks to predict explosion-induced transient flow

To meet the needs of AI design in analog IC design automation and especially in big data applications, the application of sensitive and precise Graph Neural Network (GNN) recognition will become increasingly necessary. This sensitive GNN recognition is needed to accommodate the highly stringent trade-offs on analog IC design requirements, combined with the increasingly large learning data requirements. Furthermore, more precise GNN recognition will be a fundamental requirement for a more sensitive system to accommodate noise in floating point (FP) calculations, namely inaccuracies and imprecision in IEEE 754 FP calculations. In this study, by refining a previously proposed method that uses the output vector representation (OVR) of the untrained Graph Neural Network (GNN), and by exploiting the numerical reproducibility error in FP calculations, a method for measuring the sensitivity and precision of GNNs for use in analog IC design recognition has been proposed. The results of the sensitivity and precision measurements of the proposed method show a complex combination of effects between dataset quality (the presence or absence of data duplication), the sensitivity of the GNN to distinguish each feature in the dataset, the complexity of the calculations that occur in the GNN, and the level of quality of the FP calculations performed by the processing unit related to the non-ideal FP calculations. With certain GNN configurations, the proposed method also succeeded in measuring the difference in FP calculation quality of Central Processing Unit (CPU) and Graphics Processing Unit (GPU), where, for big data applications, from the tests carried out, the maximum amount of data that can be distinguished by the CPU is 25 to 100 times more than with the GPU. Because it only uses untrained GNN OVR and does not involve any training process in obtaining results, the proposed method is still unable to obtain a correlation with the final value of GNN performance after training is complete. The measurement method using GNN OVR involving the learning process is future work.

Recent studies have shown that the problems of cold processing and data sparsity in recommender systems can be well alleviated with the help of knowledge graph information. Meanwhile, since the information in recommender systems can be represented by graph data structure, graph neural network has great advantages in recommendatory system. Therefore, graph neural network can better mine the deep relationship between objects in the recommender systems which combines with information from knowledge graph. This paper reviews the application of graph neural network in knowledge graph aided recommendation systems. Specifically, this paper firstly sorts out the related knowledge of knowledge graph, recommendation system and graph neural network, including the cold processing and data sparsity, the structure of knowledge graph, and the basic modules of graph neural network. This paper also summarizes the methods such as KGAT and CKAN used in knowledge graph aided recommendation systems in recent years, and gives some discussion on the development of this field.

PurposeDrug-induced liver injury (DILI) is a significant concern in drug development, often leading to the discontinuation of clinical trials and the withdrawal of drugs from the market. This study explores the application of graph neural networks (GNNs) for DILI prediction, using molecular graph representations as the primary input.MethodsWe evaluated several GNN architectures, including Graph Convolutional Networks (GCNs), Graph Attention Networks (GATs), Graph Sample and Aggregation (GraphSAGE), and Graph Isomorphism Networks (GINs), using the latest FDA DILI dataset and other molecular property prediction datasets. We introduce a novel approach that creates a custom graph dataset, driven by molecular optimisation, that incorporates detailed and realistic chemical features such as bond lengths and partial charges as input into the GNN models. We have named our model approach DILIGeNN.ResultsDILIGeNN achieved an AUC of 0.897 on the DILI dataset, surpassing the current state-of-the-art model in the DILI prediction task. Furthermore, DILIGeNN outperformed the state-of-the-art in other graph-based molecular prediction tasks, achieving an AUC of 0.918 on the Clintox dataset, 0.993 on the BBBP dataset, and 0.953 on the BACE dataset, indicating strong generalisation and performance across different datasets.ConclusionDILIGeNN, utilising a single graph representation as input, outperforms the state-of-the-art methods in DILI prediction that incorporate both molecular fingerprint and graph-structured data. These findings highlight the effectiveness of our molecular graph generation and the GNN training approach as a powerful tool for early-stage drug development and drug repurposing pipeline.Scientific Contribution: DILIGeNN is a GNN framework that extracts graph features from 3D optimised molecular structures as is done in target-based drug discovery and molecular docking simulation. Our method is the first to encode spatial and electrostatic information into a single graph representation, as opposed to other work that require multiple graphs or additional chemical descriptors for feature representation. Our approach, using warm starts following repeated early stopping during training, outperforms the current state-of-the-art methods in liver toxicity (DILI), permeability (BBBP) and activity (BACE) prediction tasks.Graphic

Recommender systems act as filtering algorithms to provide users with items that might meet their interests according to the expressed preferences and items' characteristics. As of today, the collaborative filtering paradigm, along with deep learning techniques to learn high-quality users' and items' representations, constitute the de facto standard for personalized recommendation, showing remarkable recommendation accuracy performance. Nevertheless, recommendation remains a highly-challenging task. Among the most debated open issues in the community, this thesis considers two algorithmic and conceptual ones, namely: (i) the inexplicable nature of users' preferences, especially when they come in the form of implicit feedback; (ii) the effective exploitation of the collaborative information in the designing and training of recommendation models. In domains such as fashion, food, and media content recommendation, the shallow item's profile can be enhanced through the multimodal characteristics describing items [Malitesta et al., 2023]. Driven by these assumptions, in the first part of this thesis, we apply multimodal deep learning strategies for multimedia recommendation; the scope is to study and design recommendation algorithms based upon the principles of multimodality to possibly match each item's characteristic to the implicit preference expressed by the user [Deldjoo et al., 2022], thus addressing the (i) issue. Recent collaborative filtering approaches profile users and items through embedding vectors in the latent space. However, such models disregard structural properties naturally encoded into the user-item interaction data. Indeed, recommendation datasets are easily describable under the topology of a bipartite and undirected graph, with users and items being the graph nodes connected at multiple distance hops. In this respect, the application of graph neural networks , recent deep learning techniques specifically tailored to learn from non-euclidean data, can provide a refined representation of users and items to mine near- and long-distance relationships in the user-item graphs [Anelli et al., 2023b]. Indeed, this is one possible solution to exploit the collaborative information, which is effectively propagated within the user-item graph, addressing the (ii) issue. Conclusively, this thesis aims to match the two families of recommendation strategies by leveraging graph neural networks and multimodal information data [Anelli et al., 2022]. In doing so, other numerous micro-aspects within the two macro-areas (introduced above) are examined. Indeed, the thesis is a systematic compendium of careful analyses regarding, among others, reproducibility, novel evaluation dimensions [Anelli et al., 2023a], and tasks/scenarios complementary to recommendation. Awarded by : Politecnico di Bari, Bari, Italy on 30 January 2024. Supervised by : Tommaso Di Noia. Available at : https://hdl.handle.net/11589/264941.

Deep learning on graphs is an upcoming area of study. This chapter provides an introduction to graph neural networks (GNNs), a type of neural network that is designed to process data represented in the form of graphs. First, it summarizes the explanation of deep learning on graphs. The fundamental concepts of graph neural networks, as well as GNN theories, are then explained. In this chapter, different types of graph neural network (GNN) are also explained. At the end, the applications of graph neural network where GNN is used and for what purpose it is going to be used are explained. This also explores the various applications of GNNs in fields such as social network analysis, recommendation systems, drug discovery, computer vision, and natural language processing. With the increasing prevalence of graph data, GNNs are becoming increasingly important and will likely continue to play a significant role in many fields in the future.

Practical applications of graph neural networks (GNNs) in transportation are still a niche field. There exists a significant overlap between the potential of GNNs and the issues in strategic transport modelling. However, it is not clear whether GNN surrogates can overcome (some of) the prevalent issues. Investigation of such a surrogate will show their advantages and the disadvantages, especially throwing light on their potential to replace complex transport modelling approaches in the future, such as the agent‐based models. In this direction, as a pioneer work, this paper studies the plausibility of developing a GNN surrogate for the classical four‐step approach, one of the established strategic transport modelling approaches. A formal definition of the surrogate is presented, and an augmented data generation procedure is introduced. The network of the Greater Munich metropolitan region is used for the necessary data generation. The experimental results show that GNNs have the potential to act as transport planning surrogates and the deeper GNNs perform better than their shallow counterparts. Nevertheless, as expected, they suffer performance degradation with an increase in network size. Future research should dive deeper into formulating new GNN approaches, which are able to generalize to arbitrary large networks.

Graph neural networks (GNNs) are versatile tools to analyze complex systems, with originating nodes influencing neighboring nodes while propagating key signals. Leveraging a security challenge to segregate benign and malicious Internet Protocol (IP) addresses, this chapter delves into a specific application GNNs have in this segment, as well as other market segments such as social networks and energy. Based on their relational graph structure, GNNs can also provide a foundation of measurable risk assessment per node or a holistic systemic view that can be captured for cost containment or corporate governance. While traditional methods are useful, the growing complexity of the internet demands that we become mathematically creative in how we understand relationships to responsibly segregate our choices. Alternative selections such as good from bad websites, real-time electrical grid from solar provisioning, or home healthcare from hospital admission are useful applications for GNN’s. Throughout this chapter current GNN references will be noted that can propel the reader to consider GNNs for future innovations.

In recent years, there has been a significant increase in the application of graph neural networks on a wide range of different problems. A specially promising direction of research is on graph convolutional neural networks (GCN). This work focuses on the application of GCNs to graph combinatorial optimization problems (GCOPs), specifically on their decision versions. GCNs are applied on the family of GCOPs in which the objective function is directly related to the number of vertices in a graph. The selected problems are the minimum vertex cover, maximum clique, minimum dominating set and graph coloring. In this work, a framework is proposed for solving problems of this type. The performance of this approach is explored for standard multi-layer GCNs using different types of convolutional layers. On top of this, we propose a new structure that is based on graph isomorphism networks. Computational experiments show that this new structure is significantly more efficient than basic structures. To further improve the performance of this method, the use of GCN ensembles is also explored. When using GCNs to generate solution values for GCOPs, they often correspond to non-feasible solutions because they violate the problem boundaries. This issue is addressed by defining an asymmetric loss function that is used during the GCN training. The proposed method is evaluated on a large set of training data consisting of graph solution pairs that can also be accessed online.

Two-dimensional non-Fickian diffusion equation is solved analytically under arbitrary initial condition and two kinds of periodic boundary conditions. The concentration field distributions are analytically obtained with a form of double Fourier series, and the damped diffusion wave transport is discussed. At the same time, the numerical simulation is carried out for the problem with homogeneous boundary condition and arbitrary initial condition, which shows that the concentration field gradually changes from the initial distribution to the steady distribution and it changes faster for the smaller Vernotte number. The numerical results agree well with the experimental results.

When operating gas transfer units with gas turbine drive a significant share (about 9%) of natural gas is spent on compressor stations own needs. A considerable expense of pumped gas for gas transfer units own needs at compressor stations determines the actuality of realization of resources saving technologies. When performing energy saving measures it is required to control the resulting effect. Control of energy consumption is based on energy efficiency indicators of gas transfer units which include efficiency and gas fuel rate. The aim of this paper was to develop a universal method of calculating energy efficiency indicators using intelligent methods which exclude risks of reducing accuracy of results. In this paper we proposed and justified method of calculating energy efficiency indicators on the base of monitored parameters of gas transfer units work with application of neural networks. The research made it possible to receive and to substantiate the method of determining the specific consumption of fuel gas by the parameters of HPA controlled standard automation system based on the application of intelligent neural networks. Neural network model can be integrated in the station monitoring system compressor station need only advance to pick up army of weights to train a neural network) for a particular type HPA. When training a neural network according to the variation of the parameters in the training set and 20% teaching error does not exceed 1%. When using neural networks for the calculation of energy efficiency indicators for the unit for which there was training for other units of the same type, the mean square error does not exceed 5%.

This paper introduces an application of artificial neural network use in Chinese coal mines and states its efficiency in mining problem solving. This paper provides a proposal for further development and application of the neural network in the coal mines and points out the technical problems which should receive attention.

The application of artificial neural networks to the estimation of bioprocess variables will be discussed. In fermentation processes, direct on-line measurements of primary process variables usually are unavailable. The state of the cultivation, therefore, has to be inferred from measurements of secondary variables and any previous knowledge of process dynamics. This research investigates the learning, recall and generalization characteristics of neural networks trained to model the nonlinear behavior of a fermentation process. Two different neural network methodologies are discussed, namely, feed-forward and recurrent neural networks, which differ in their treatment of time dependence. The neural networks are trained by backpropagation using a conjugate gradient technique, which provides a dramatic improvement in the convergence speed. The objective is to use environmental and physiological information available from on-line sensors to estimate concentrations of species in a bioreactor. Results of the neural network estimators are presented, based on experimental data available from the ethanol production by Zymomonas mobilis fermentation. The feed-forward and recurrent neural network methodologies are demonstrated to perform suitably as unmeasurable state estimators. Both networks offer comparable abilities of recall, but recurrent networks perform better than feed-forward networks in generalization.

In the past research scholars, have tried to predict solar radiation for a short duration for power prediction. However, with increase in applications requiring predicted data for solar radiation need for long duration prediction has increased. Present work carried out by application of concurrent Neural Networks and lifting wavelet transform for long-term power prediction. A brief review of Neural Networks and second-generation wavelets carried out for their application in long-term solar radiation power generation. Algorithm developed and experiments conducted with results presented for long-term prediction of solar radiation. Results produced present quite accurate prediction for a duration up to three months.

This paper proposes the application of Artificial Neural Networks (ANN) in forecasting miners' occupational disease incidence, examines the effect of BP network topology and parameters on training time, describes a neural network that uses Legendre polynomials as nonlinear weights and tries to find the most suitable network model to solve the problem via analyzing the forecast result. Through computer simulation, it clarifies that this model could forecast miners' pneumoconiosis incidence commendably.

The design problem is considered built on the model-based architecture approach as applied to the design of control systems for nonlinear control objects. The application of a neural network is discussed, a feature of which is the structure presented in the single input multiple output class. The possibility of using this class of a neural network as a brick in the framework of an architectural approach for constructing control systems for dynamic multi-mode control objects is considered. An example of developing a fault-tolerant control system for a nonlinear control object is discussed. As a model of control system fault, it is proposed to use a decision tree, with the help of which the approximation of the fault image presented in the space of modes and behavior of the control error is performed