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High Performance Computing
This book constitutes revised selected papers from 7 workshops that were held in conjunction with the ISC High Performance 2016 conference in Frankfurt, Germany, in June 2016. The 45 papers presented in this volume were carefully reviewed and selected for inclusion in this book. They stem from the following workshops: Workshop on Exascale Multi/Many Core Computing Systems, E-MuCoCoS; Second International Workshop on Communication Architectures at Extreme Scale, ExaComm; HPC I/O in the Data Center Workshop, HPC-IODC; International Workshop on OpenPOWER for HPC, IWOPH; Workshop on the Application Performance on Intel Xeon Phi – Being Prepared for KNL and Beyond, IXPUG; Workshop on Performance and Scalability of Storage Systems, WOPSSS; and International Workshop on Performance Portable Programming Models for Accelerators, P3MA.
The Digital Transformation of Product Formulation
In competitive manufacturing industries, organizations embrace product development as a continuous investment strategy since both market share and profit margin stand to benefit. Formulating new or improved products has traditionally involved lengthy and expensive experimentation in laboratory or pilot plant settings. However, recent advancements in areas from data acquisition to analytics are synergizing to transform workflows and increase the pace of research and innovation. The Digital Transformation of Product Formulation offers practical guidance on how to implement data-driven, accelerated product development through concepts, challenges, and applications. In this book, you will read a...
Advanced Intelligent Systems for Sustainable Development (AI2SD’2020)
This book publishes the best papers accepted and presented at the 3rd edition of the International Conference on Advanced Intelligent Systems for Sustainable Development Applied to Agriculture, Energy, Health, Environment, Industry, Education, Economy, and Security (AI2SD’2020). This conference is one of the biggest amalgamations of eminent researchers, students, and delegates from both academia and industry where the collaborators have an interactive access to emerging technology and approaches globally. In this book, readers find the latest ideas addressing technological issues relevant to all areas of the social and human sciences for sustainable development. Due to the nature of the conference with its focus on innovative ideas and developments, the book provides the ideal scientific and brings together very high-quality chapters written by eminent researchers from different disciplines, to discover the most recent developments in scientific research.
Drug Development Supported by Informatics
This book describes the state-of-the-art of chemoinformatics, bioinformatics, materials informatics and measurement/metrology informatics to develop drugs with desired activity or physicochemical properties and to optimize the functionality, efficacy, safety and quality of the compounds for drugs. Recently, "AI drug discovery", drug discovery research utilizing artificial intelligence technology such as machine learning, has attracted much attention. This book provides an overview of the four applied informatics fields and their applications in drug development for a wide spectrum of readers from learners to professional scientists in academia and industry. It focuses on the basic research stage of drug development with contributions from experts at the forefront of these fields. The authors hope that this book will be of assistance to explore new opportunities for collaboration between pharmaceutical science and informatics.
Quantum Biochemistry
Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).
Parallel Computing is Everywhere
The most powerful computers work by harnessing the combined computational power of millions of processors, and exploiting the full potential of such large-scale systems is something which becomes more difficult with each succeeding generation of parallel computers. Alternative architectures and computer paradigms are increasingly being investigated in an attempt to address these difficulties. Added to this, the pervasive presence of heterogeneous and parallel devices in consumer products such as mobile phones, tablets, personal computers and servers also demands efficient programming environments and applications aimed at small-scale parallel systems as opposed to large-scale supercomputers....
Representation Learning for Natural Language Processing
This book provides an overview of the recent advances in representation learning theory, algorithms, and applications for natural language processing (NLP), ranging from word embeddings to pre-trained language models. It is divided into four parts. Part I presents the representation learning techniques for multiple language entries, including words, sentences and documents, as well as pre-training techniques. Part II then introduces the related representation techniques to NLP, including graphs, cross-modal entries, and robustness. Part III then introduces the representation techniques for the knowledge that are closely related to NLP, including entity-based world knowledge, sememe-based lin...
Amber 2023
Amber is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. None of the individual programs carries this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations.[1, 2] The term Amber is also used to refer to the empirical force fields that are implemented here.[3, 4] It should be recognized, however, that the code and force field are separate: several other computer packages have implemented the Amber force fields, and other force fields can be implemented with the Amber programs. Further, the force fields are in the public domain, whereas the ...
Amber 2022
Amber is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. None of the individual programs carries this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations. The term Amber is also used to refer to the empirical force fields that are implemented here. It should be recognized, however, that the code and force field are separate: several other computer packages have implemented the Amber force fields, and other force fields can be implemented with the Amber programs. Further, the force fields are in the public domain, whereas the codes are di...
