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Author:
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ISBN: 9782759835478
Category :
Languages : fr
Pages : 0
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Author:
Publisher:
ISBN: 9782759835478
Category :
Languages : fr
Pages : 0
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Author: Danièle Olivier
Publisher: EDP Sciences
ISBN: 2759835480
Category : Mathematics
Languages : fr
Pages : 200
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Book Description
Depuis 5 ans, on ne peut ouvrir un journal sans qu’il ne soit question d’Intelligence Artificielle. Qu’est-ce que c’est que cette explosion ? On a fini par comprendre que l’IA c’était la capacité de traiter ensemble des quantités de données qui dépassent l’imagination. Alors la chimie est tout de suite impliquée car on y trouve parmi les plus grandes banques de données, des milliards de molécules en combinant sans limites (qu’on pense aux polymères) la centaine d’atomes de notre Tableau de Mendeleïev. Bien plus que ce qu’on ne sera jamais capables de traiter sans machines ! La chimie c’est faire des composés en combinant des atomes, c’est comprendre les propriétés des produits qui en résultent puis les utiliser. Ou encore, autre approche, c’est devant un besoin, trouver la bonne combinaison d’atomes qui donne la molécule ou le solide qui y répond, parmi les milliards de combinaisons d’atomes, et en faire la synthèse. On ne part pas de rien : depuis ses origines, la chimie a accumulé les relations entre assemblages d’atomes et propriétés des produits résultant, ceux qui peuplent notre vie quotidienne, les constructions, les machines, les ordinateurs, les médicaments, les plastiques, etc., tous les objets. Ses acquis sont les bases des fameuses banques de données gigantesques dans lesquelles on ne sait que progresser à la vitesse de l’escargot. Mais tout a changé : l’escargot se mue en bolide. Les données sont numérisées et on sait les mobiliser par les fameux « algorithmes ». L’intelligence artificielle est venue faire exploser les possibilités de nos chimistes. Personne n’y échappe : cet ouvrage, « Chimie et IA », le montre à l’envi en faisant s’exprimer les mondes des matériaux, de l’énergie, du médicament, des cosmétiques, etc. Les méthodes utilisées sont trop jeunes pour être définitives. On montre comment la formation des spécialistes s’impose dans tous les domaines. Les perspectives sont immenses et la recherche, l’industrie, chimique en particulier, nous réserve évidemment quantité de surprises en perfectionnant la puissance des outils de l’IA.
Author: Jean-Charles Régin
Publisher:
ISBN:
Category :
Languages : fr
Pages :
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Author: Jean-Charles Régin
Publisher:
ISBN:
Category :
Languages : fr
Pages : 389
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Book Description
NOUS PROPOSONS UN SYSTEME DETERMINANT ET EXPLIQUANT, DANS LE LANGAGE D'UN EXPERT (CAD AVEC DES GRAPHES ETIQUETES), LE CARACTERE STRATEGIQUE DES LIAISONS EN SYNTHESE ORGANIQUE. LA PREMIERE PARTIE DE CETTE THESE EST CONSACREE A L'UNE DES OPERATIONS DE BASE DE CE SYSTEME: LA COMPARAISON DE DEUX ELEMENTS, QUI CORRESPOND EN THEORIE DES GRAPHES AU PROBLEME DE L'ISOMORPHISME DE SOUS-GRAPHES PARTIELS (ISO-SSGRPARTIEL). NOUS MONTRONS QUE LES RESEAUX DE CONTRAINTES (RC) PERMETTENT DE MODELISER AISEMENT ISO-SSGRPARTIEL. NOUS PROPOSONS DEUX NOUVEAUX ALGORITHMES CALCULANT LA FERMETURE PAR CONSISTANCE D'ARC D'UN RC ET NOUS PRESENTONS COMMENT ILS PEUVENT ETRE EMPLOYES PENDANT UNE PROCEDURE DE RECHERCHE. ENSUITE, NOUS DONNONS DES IMPLEMENTATIONS EFFICACES POUR TRAITER LES CONTRAINTES DE DIFFERENCE. DANS LA SECONDE PARTIE, NOUS EXPLIQUONS COMMENT NOUS AVONS MODELISE LE PROBLEME INITIAL ET NOTAMMENT POURQUOI NOUS AVONS PRIS EN COMPTE LES EFFETS ELECTRONIQUES. ENFIN, NOUS DETAILLONS UNE NOUVELLE METHODE D'APPRENTISSAGE SYMBOLIQUE: CNN, QUI EST UNE METHODE CONCEPTUELLE DE VOISINAGE
Author: Z. Hippe
Publisher: Elsevier
ISBN: 1483291677
Category : Computers
Languages : en
Pages : 292
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Book Description
This comprehensive overview of the application of artificial intelligence methods (AI) in chemistry contains an in-depth summary of the most interesting achievements of modern AI, namely, problem-solving in molecular structure elucidation and in syntheses design. The book provides a brief history of AI as a branch of computer science. It also gives an overview of the basic methods employed for searching the solution space (thoroughly exemplified by chemical problems), together with a profound and expert discussion on many questions that may be raised by modern chemists wishing to apply computer-assisted methods in their own research. Moreover, it includes a survey of the most important literature references, covering all essential research in automated interpretation of molecular spectra to elucidate a structure and in syntheses design. A glossary of basic terms from computer technology for chemists is appended. This book is intended to make the emerging field of artificial intelligence understandable and accessible for chemists, who are not trained in computer methods for solving chemical problems. The author discusses step-by-step basic algorithms for structure elucidation and many aspects of the automated design of organic syntheses in order to integrate this fascinating technology into current chemical knowledge.
Author: Hugh M. Cartwright
Publisher: Royal Society of Chemistry
ISBN: 1788017897
Category : Science
Languages : en
Pages : 564
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Book Description
Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.
Author: Hugh Cartwright
Publisher: CRC Press
ISBN: 0849384141
Category : Science
Languages : en
Pages : 358
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Book Description
Possessing great potential power for gathering and managing data in chemistry, biology, and other sciences, Artificial Intelligence (AI) methods are prompting increased exploration into the most effective areas for implementation. A comprehensive resource documenting the current state-of-the-science and future directions of the field is required to
Author: Takashiro Akitsu
Publisher: Elsevier
ISBN: 0128232722
Category : Science
Languages : en
Pages : 280
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Book Description
Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential to revolutionize the future of chemistry. Volume 1 explores the fundamental knowledge and current methods being used to apply AI across a whole host of chemistry applications. Drawing on the knowledge of its expert team of global contributors, the book offers fascinating insight into this rapidly developing field and serves as a great resource for all those interested in exploring the opportunities afforded by the intersection of chemistry and AI in their own work. Part 1 provides foundational information on AI in chemistry, with an introduction to the field and guidance on database usage and statistical analysis to help support newcomers to the field. Part 2 then goes on to discuss approaches currently used to address problems in broad areas such as computational and theoretical chemistry; materials, synthetic and medicinal chemistry; crystallography, analytical chemistry, and spectroscopy. Finally, potential future trends in the field are discussed. - Provides an accessible introduction to the current state and future possibilities for AI in chemistry - Explores how computational chemistry methods and approaches can both enhance and be enhanced by AI - Highlights the interdisciplinary and broad applicability of AI tools across a wide range of chemistry fields
Author: Jeong-Yeol Yoon
Publisher: Elsevier
ISBN: 044322000X
Category : Science
Languages : en
Pages : 409
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Book Description
Machine learning (ML) has recently become popular in chemical and biological sensing applications. ML is a subset of artificial intelligence (AI) and other AI techniques have been used in various chemical and biological sensing. Machine Learning and Artificial Intelligence in Chemical and Biological Sensing covers the theoretical background and practical applications of various ML/AI methods toward chemical and biological sensing. No comprehensive reference text has been available previously to cover the wide breadth of this topic. The Editors have written the first three chapters to firmly introduce the reader to fundamental ML theories that can be used for chemical/biosensing. The subsequent chapters then cover the practical applications with contributions by various experts in the field. They show how ML and AI-based techniques can provide solutions for: 1) identifying and quantifying target molecules when specific receptors are unavailable 2) analyzing complex mixtures of target molecules, such as gut microbiome and soil microbiome 3) analyzing high-throughput and high-dimensional data, such as drug screening, molecular interaction, and environmental toxicant analysis, 4) analyzing complex data sets where fingerprinting approach is needed This book is written primarily for upper undergraduate students, graduate students, research staff, and faculty members at teaching and research universities and colleges who are working on chemical sensing, biosensing, analytical chemistry, analytical biochemistry, biomedical imaging, medical diagnostics, environmental monitoring, and agricultural applications. - Presents the first comprehensive reference text on the use of ML and AI for chemical and biological sensing - Provides a firm grounding in the fundamental theories on ML and AI before covering the practical applications with contributions by various experts in the field - Includes a wide array of practical applications covered, including: E-nose, Raman, SERS, lens-free imaging, multi/hyperspectral imaging, NIR/optical imaging, receptor-free biosensing, paper microfluidics, single molecule analysis in biomedicine, in situ protein characterization, microbial population dynamics, and all-in-one sensor systems
Author: Hugh M. Cartwright
Publisher: Oxford University Press, USA
ISBN:
Category : Computers
Languages : en
Pages : 104
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Book Description
Artificial intelligence is not just about making machines think; it is also a powerful problem-solving tool. Many scientific problems can be solved only with difficulty using conventional methods, yet these same problems may be ideally suited to attack using artificial intelligence. This book, for college-level students in any science discipline, introduces these intriguing and powerful techniques, and discusses their growing impact upon science.
