Machine Learning in Chemistry

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.

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