119 research outputs found

    Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

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    Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science

    LIPIcs, Volume 274, ESA 2023, Complete Volume

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    LIPIcs, Volume 274, ESA 2023, Complete Volum

    DYNAMIC MODELLING OF COMPLEX SYSTEMS AT NANOSCALE

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    Computer modelling represent fast and reliable tool for predicting the behaviour of complex systems and provides an indicative information for experimentalists during design and testing period. Nevertheless, complex systems contain large number of degrees of freedom that can span several length and time scales. This hamper the application of well-established models and modelling methods such as Monte Carlo or molecular dynamics. Instead, complex systems must be first coarse-grained and mapped to models on larger scales that contains phenomena of interest, fits nowadays methodologies and hardware sources. The aim of this thesis is to demonstrate the applicability of dynamic modelling on predicting the behaviour of complex systems which are here represented by composite materials that contain polymers, nanoparticles or gels and undergoes self-assembly or aggregation. Complex systems considered in this thesis are used many technological applications such as soft lithography, drug design or design of smart surfaces. Beside dynamic modelling methods, thesis shows importance of coarse-grained and mapping techniques for transforming the real system into computer model. Finally, achieved results shows usefulness of modelling when tailoring macroscopic behaviour of simulated systems with their microscopic structure, predicting their phase behaviour in multivariable space or under non-equilibrium conditions and in confined geometries

    Towards COP27: The Water-Food-Energy Nexus in a Changing Climate in the Middle East and North Africa

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    Due to its low adaptability to climate change, the MENA region has become a "hot spot". Water scarcity, extreme heat, drought, and crop failure will worsen as the region becomes more urbanized and industrialized. Both water and food scarcity are made worse by civil wars, terrorism, and political and social unrest. It is unclear how climate change will affect the MENA water–food–energy nexus. All of these concerns need to be empirically evaluated and quantified for a full climate change assessment in the region. Policymakers in the MENA region need to be aware of this interconnection between population growth, rapid urbanization, food safety, climate change, and the global goal of lowering greenhouse gas emissions (as planned in COP27). Researchers from a wide range of disciplines have come together in this SI to investigate the connections between water, food, energy, and climate in the region. By assessing the impacts of climate change on hydrological processes, natural disasters, water supply, energy production and demand, and environmental impacts in the region, this SI will aid in implementation of sustainable solutions to these challenges across multiple spatial scales

    Biosensors for Diagnosis and Monitoring

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    Biosensor technologies have received a great amount of interest in recent decades, and this has especially been the case in recent years due to the health alert caused by the COVID-19 pandemic. The sensor platform market has grown in recent decades, and the COVID-19 outbreak has led to an increase in the demand for home diagnostics and point-of-care systems. With the evolution of biosensor technology towards portable platforms with a lower cost on-site analysis and a rapid selective and sensitive response, a larger market has opened up for this technology. The evolution of biosensor systems has the opportunity to change classic analysis towards real-time and in situ detection systems, with platforms such as point-of-care and wearables as well as implantable sensors to decentralize chemical and biological analysis, thus reducing industrial and medical costs. This book is dedicated to all the research related to biosensor technologies. Reviews, perspective articles, and research articles in different biosensing areas such as wearable sensors, point-of-care platforms, and pathogen detection for biomedical applications as well as environmental monitoring will introduce the reader to these relevant topics. This book is aimed at scientists and professionals working in the field of biosensors and also provides essential knowledge for students who want to enter the field

    Evolving Cellular Automata Schemes for Protein Folding Modeling Using the Rosetta Atomic Representation

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    Financiado para publicación en acceso aberto: Universidade da Coruña/CISUG [Abstract] Protein folding is the dynamic process by which a protein folds into its final native structure. This is different to the traditional problem of the prediction of the final protein structure, since it requires a modeling of how protein components interact over time to obtain the final folded structure. In this study we test whether a model of the folding process can be obtained exclusively through machine learning. To this end, protein folding is considered as an emergent process and the cellular automata tool is used to model the folding process. A neural cellular automaton is defined, using a connectionist model that acts as a cellular automaton through the protein chain to define the dynamic folding. Differential evolution is used to automatically obtain the optimized neural cellular automata that provide protein folding. We tested the methods with the Rosetta coarse-grained atomic model of protein representation, using different proteins to analyze the modeling of folding and the structure refinement that the modeling can provide, showing the potential advantages that such methods offer, but also difficulties that arise.This study was funded by the Xunta de Galicia and the European Union (European Regional Development Fund - Galicia 2014-2020 Program), with grants CITIC (ED431G 2019/01), GPC ED431B 2019/03 and IN845D-02 (funded by the “Agencia Gallega de Innovación”, co-financed by Feder funds), and by the Spanish Ministry of Science and Innovation (project PID2020-116201GB-I00). Open Access funding provided thanks to the CRUE-CSIC agreement with Springer NatureXunta de Galicia; ED431G 2019/01Xunta de Galicia; ED431B 2019/03Xunta de Galicia; IN845D-0

    Advances in Nanomaterials in Biomedicine

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    Advances in Nanomaterials in Biomedicine” provided a platform for more than 110 researchers from different countries to present their latest investigations in various fields of nanotechnology, new methods and nanomaterials intended for medical applications. Modern achievements in the field of nanoparticle-based diagnostics, drug delivery and the use of various nanomaterials in the treatment of diseases are presented in 11 original articles. The published reviews provide a comprehensive analysis of the current information on the use of nanomedicine in the treatment and diagnosis of cancer and liver fibrosis, in the field of solid tissue engineering and in drug delivery systems

    Mass Transfer in Multiphase Systems and its Applications

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    This book covers a number of developing topics in mass transfer processes in multiphase systems for a variety of applications. The book effectively blends theoretical, numerical, modeling and experimental aspects of mass transfer in multiphase systems that are usually encountered in many research areas such as chemical, reactor, environmental and petroleum engineering. From biological and chemical reactors to paper and wood industry and all the way to thin film, the 31 chapters of this book serve as an important reference for any researcher or engineer working in the field of mass transfer and related topics

    Biomedical Engineering

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    Biomedical engineering is currently relatively wide scientific area which has been constantly bringing innovations with an objective to support and improve all areas of medicine such as therapy, diagnostics and rehabilitation. It holds a strong position also in natural and biological sciences. In the terms of application, biomedical engineering is present at almost all technical universities where some of them are targeted for the research and development in this area. The presented book brings chosen outputs and results of research and development tasks, often supported by important world or European framework programs or grant agencies. The knowledge and findings from the area of biomaterials, bioelectronics, bioinformatics, biomedical devices and tools or computer support in the processes of diagnostics and therapy are defined in a way that they bring both basic information to a reader and also specific outputs with a possible further use in research and development
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