Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation.
Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation.
Introduction The History of Artificial Intelligence and Chemistry Chemical Topic Modelling - An Unsupervised Approach Originating from Text-mining to Organize Chemical Data Deep Learning and Chemical Data Concepts and Applications of Conformal Prediction in Computational Drug Discovery Non-applicability Domain. The Benefits of Defining "I don't know" in Artificial Intelligence Predicting Protein-Ligand Binding-Affinities Virtual Screening with Convolutional Neural Networks Machine Learning in the Area of Molecular Dynamics Simulations Compound Design Using Generative Neural Networks Junction Tree Variational Autoencoder for Molecular Graph Generation AI via Matched Molecular Pair Analysis Molecular de novo Design Through Deep Generative Models Active Learning for Drug Discovery and Automated Data Curation Data-driven Prediction of Organic Reaction Outcomes ChemOS: an Orchestration Software to Democratize Autonomous Discovery Summary and Outlook
Introduction The History of Artificial Intelligence and Chemistry Chemical Topic Modelling - An Unsupervised Approach Originating from Text-mining to Organize Chemical Data Deep Learning and Chemical Data Concepts and Applications of Conformal Prediction in Computational Drug Discovery Non-applicability Domain. The Benefits of Defining "I don't know" in Artificial Intelligence Predicting Protein-Ligand Binding-Affinities Virtual Screening with Convolutional Neural Networks Machine Learning in the Area of Molecular Dynamics Simulations Compound Design Using Generative Neural Networks Junction Tree Variational Autoencoder for Molecular Graph Generation AI via Matched Molecular Pair Analysis Molecular de novo Design Through Deep Generative Models Active Learning for Drug Discovery and Automated Data Curation Data-driven Prediction of Organic Reaction Outcomes ChemOS: an Orchestration Software to Democratize Autonomous Discovery Summary and Outlook
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