In silico generation of novel, drug-like chemical matter using the LSTM neural network

The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de novo approaches or various other machine-learning techniques for generating novel drug-like molecules. In this article we present a method to generate molecules using a long short-term memory (LSTM) neural network and provide an analysis of the results, including a virtual screening test. Using the network one million drug-like molecules were generated in 2 hours. The molecules are novel, diverse (contain numerous novel chemotypes), have good physicochemical properties and have good synthetic accessibility, even though these qualities were not specific constraints. Although novel, their structural features and functional groups remain closely within the drug-like space defined by the bioactive molecules from ChEMBL. Virtual screening using the profile QSAR approach confirms that the potential of these novel molecules to show bioactivity is comparable to the ChEMBL set from which they were derived. The molecule generator written in Python used in this study is available on request.Comment: in this version fixed some reference number

Enabling High-Level Application Development for the Internet of Things

Application development in the Internet of Things (IoT) is challenging because it involves dealing with a wide range of related issues such as lack of separation of concerns, and lack of high-level of abstractions to address both the large scale and heterogeneity. Moreover, stakeholders involved in the application development have to address issues that can be attributed to different life-cycles phases. when developing applications. First, the application logic has to be analyzed and then separated into a set of distributed tasks for an underlying network. Then, the tasks have to be implemented for the specific hardware. Apart from handling these issues, they have to deal with other aspects of life-cycle such as changes in application requirements and deployed devices. Several approaches have been proposed in the closely related fields of wireless sensor network, ubiquitous and pervasive computing, and software engineering in general to address the above challenges. However, existing approaches only cover limited subsets of the above mentioned challenges when applied to the IoT. This paper proposes an integrated approach for addressing the above mentioned challenges. The main contributions of this paper are: (1) a development methodology that separates IoT application development into different concerns and provides a conceptual framework to develop an application, (2) a development framework that implements the development methodology to support actions of stakeholders. The development framework provides a set of modeling languages to specify each development concern and abstracts the scale and heterogeneity related complexity. It integrates code generation, task-mapping, and linking techniques to provide automation. Code generation supports the application development phase by producing a programming framework that allows stakeholders to focus on the application logic, while our mapping and linking techniques together support the deployment phase by producing device-specific code to result in a distributed system collaboratively hosted by individual devices. Our evaluation based on two realistic scenarios shows that the use of our approach improves the productivity of stakeholders involved in the application development

Towards Ubiquitous Semantic Metaverse: Challenges, Approaches, and Opportunities

In recent years, ubiquitous semantic Metaverse has been studied to revolutionize immersive cyber-virtual experiences for augmented reality (AR) and virtual reality (VR) users, which leverages advanced semantic understanding and representation to enable seamless, context-aware interactions within mixed-reality environments. This survey focuses on the intelligence and spatio-temporal characteristics of four fundamental system components in ubiquitous semantic Metaverse, i.e., artificial intelligence (AI), spatio-temporal data representation (STDR), semantic Internet of Things (SIoT), and semantic-enhanced digital twin (SDT). We thoroughly survey the representative techniques of the four fundamental system components that enable intelligent, personalized, and context-aware interactions with typical use cases of the ubiquitous semantic Metaverse, such as remote education, work and collaboration, entertainment and socialization, healthcare, and e-commerce marketing. Furthermore, we outline the opportunities for constructing the future ubiquitous semantic Metaverse, including scalability and interoperability, privacy and security, performance measurement and standardization, as well as ethical considerations and responsible AI. Addressing those challenges is important for creating a robust, secure, and ethically sound system environment that offers engaging immersive experiences for the users and AR/VR applications.Comment: 18 pages, 7 figures, 3 table