Computational and Data-Driven Chemistry Using Artificial Intelligence: Fundamentals, Methods and Applications 1st Edition Takashiro Akitsu

Computational and Data-Driven Chemistry Using Artificial Intelligence: Fundamentals, Methods and Applications 1st Edition Takashiro Akitsu – Ebook Instant Download/Delivery ISBN(s): 9780128222492,0128222492,9780128232729, 0128232722

Product details:

• ISBN 10: 0128232722
• ISBN 13: 9780128232729
• Author: Takashiro Akitsu

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.

Table contents:

1. Introduction to Computational and Data-Driven Chemistry Using AI

2. Goal-directed generation of new molecules by AI methods

3. Compounds based on structural database of X-ray crystallography

4. Approaches using AI in Medicinal Chemistry

5. Application of Machine learning algorithms for use in material chemistry

6. Predicting Conformers of Flexible Metal Complexes using Deep Neural Network

7. Predicting Activity and Activation Factor of Catalytic Reactions Using Machine Learning

8. Convolutional Neural Networks for the Design and Analysis of Non-Fullerene Acceptors

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