Materials Informatics: Methods, Tools, and Applications

ISBN-13: 9783527341214 / Angielski / Twarda / 2019 / 320 str.

Olexandr Isayev; Alexander Tropsha; Stefano Curtarolo

Spis treści

Crystallography open database: history, development, perspectivesThe Inorganic Crystal Structure Database: A tool for material sciencesPAULING FILE - Towards a holistic viewFrom topological descriptors to expert systems: a route to predictable materialsA high-throughput computational study driven by the AiiDA materials informatics framework and the PAULING FILE as reference databaseModeling materials quantum properties with machine learningAutomated computation of materials propertiesCognitive Chemistry? The marriage of machine learning and chemistry to accelerate materials discoveryMachine learning interatomic potentials for global optimization and molecular dynamics simulation

O autorze

Olexandr Isayev, PhD, is Assistant Professor at UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill.Alexander Tropsha, PhD, is K.H. Lee Distinguished Professor and Associate Dean for Pharmacoinformatics and Data Science at the UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill. Stefano Curtarolo, PhD, is Professor in Materials Science, Electrical Engineering, and Physics and Director of the Center for Materials Genomics at Duke University, North Carolina.