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Materials Informatics I Methods /

This contributed volume explores the integration of machine learning and cheminformatics within materials science, focusing on predictive modeling techniques. It begins with foundational concepts in materials informatics and cheminformatics, emphasizing quantitative structure-property relationships...

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Korporativní autor: SpringerLink (Online service)
Další autoři: Roy, Kunal (Editor), Banerjee, Arkaprava (Editor)
Médium: Elektronický zdroj E-kniha
Jazyk:angličtina
Vydáno: Cham : Springer Nature Switzerland : Imprint: Springer, 2025.
Vydání:1st ed. 2025.
Edice:Challenges and Advances in Computational Chemistry and Physics, 39
Témata:
Chemoinformatics.
Materials.
Chemistry.
Computer simulation.
Machine learning.
Artificial intelligence.
Cheminformatics.
Computational Design Of Materials.
Machine Learning.
Artificial Intelligence.
On-line přístup:https://doi.org/10.1007/978-3-031-78736-2
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Obsah:
  • Part 1. Introduction
  • Introduction to Materials Informatics
  • Introduction to Cheminformatics for Predictive Modeling
  • Introduction to machine learning for predictive modeling of organic materials
  • Quantitative Structure-Property Relationships (QSPR) for Materials Science
  • Part 2. Methods and Tools
  • Quantitative Structure-Property Relationships (QSPR) and Machine Learning (ML) Models for Materials Science
  • Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling
  • In silico QSPR studies based on CDFT and IT descriptors
  • Applications of quantitative read-across structure-property relationship (q-RASPR) modeling in the field of materials science
  • Machine Learning algorithms for applications in Materials Science I
  • Machine Learning algorithms for applications in Materials Science II
  • Structure-property modeling of quantum-theoretic properties of benzenoid hydrocarbons by means of connection-related graphical descriptors
  • Machine learning tools and Web services for Materials Science modelling.

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