Machine Learning in Chemistry

Data-Driven Algorithms, Learning Systems, and Predictions

Edward O. Pyzer-Knapp (Redaktør) ; Teodoro Laino (Redaktør)

Artificial intelligence, and especially its application to chemistry, is an exciting and rapidly expanding area of research. This volume presents groundbreaking work in this field to facilitate researcher engagement and to serve as a solid base from which new researchers can break into this exciting and rapidly transforming field. Les mer
Vår pris
1941,-

(Innbundet) Fri frakt!
Leveringstid: Sendes innen 21 dager

Innbundet
Legg i
Innbundet
Legg i
Vår pris: 1941,-

(Innbundet) Fri frakt!
Leveringstid: Sendes innen 21 dager

Om boka

Artificial intelligence, and especially its application to chemistry, is an exciting and rapidly expanding area of research. This volume presents groundbreaking work in this field to facilitate researcher engagement and to serve as a solid base from which new researchers can break into this exciting and rapidly transforming field. This interdisciplinary volume will be a valuable tool for those working in cheminformatics, physical chemistry, and computational
chemistry.

Fakta

Innholdsfortegnelse

Preface

Chapter 1. Atomic-Scale Representation and Statistical Learning of Tensorial Properties, Andrea Grisafi, David M. Wilkins, Michael J. Willatt, and Michele Ceriotti
Chapter 2. Prediction of Mohs Hardness with Machine Learning Methods Using Compositional Features, Joy C. Garnett
Chapter 3. High-Dimensional Neural Network Potentials for Atomistic Simulations, Matti Hellstrom and Jorg Behler
Chapter 4. Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches, Philippe Schwaller and Teodoro Laino
Chapter 5. Using Machine Learning To Inform Decisions in Drug Discovery: An Industry Perspective, Darren V. S. Green
Chapter 6. Cognitive Materials Discovery and Onset of the 5th Discovery Paradigm, Dmitry Y. Zubarev and Jed W. Pitera

Editors' Biographies
Author Index
Subject Index

Om forfatteren

Edward O. Pyzer Knapp is the lead for AI and Machine Learning for IBM Research in the United Kingdom.

Teodoro Laino is a principal research staff member in the Department of Cognitive Computing and Industry Solutionat IBM Research Laboratory in Zurich, Switzerland.