Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applications in the broad research field of molecular sciences. Written by an international group of renowned experts, this edited volume covers both the machine learning methodologies and state-of-the-art machine learning applications in a wide range of topics in molecular sciences, from electronic structure theory to nuclear dynamics of small molecules, to the design and synthesis of large organic and biological molecules. This book is a valuable resource for researchers and students interested in applying machine learning in the research of molecular sciences.

Deep learning has already achieved remarkable results in many fields. Now it’s making waves throughout the sciences broadly and the life sciences in particular. This practical book teaches developers and scientists how to use deep learning for genomics, chemistry, biophysics, microscopy, medical analysis, and other fields. Ideal for practicing developers and scientists ready to apply their skills to scientific applications such as biology, genetics, and drug discovery, this book introduces several deep network primitives. You’ll follow a case study on the problem of designing new therapeutics that ties together physics, chemistry, biology, and medicine—an example that represents one of science’s greatest challenges. Learn the basics of performing machine learning on molecular data Understand why deep learning is a powerful tool for genetics and genomics Apply deep learning to understand biophysical systems Get a brief introduction to machine learning with DeepChem Use deep learning to analyze microscopic images Analyze medical scans using deep learning techniques Learn about variational autoencoders and generative adversarial networks Interpret what your model is doing and how it’s working

These original contributions provide a current sampling of AI approaches to problems of biological significance; they are the first to treat the computational needs of the biology community hand-in-hand with appropriate advances in artificial intelligence. The enormous amount of data generated by the Human Genome Project and other large-scale biological research has created a rich and challenging domain for research in artificial intelligence. These original contributions provide a current sampling of AI approaches to problems of biological significance; they are the first to treat the computational needs of the biology community hand-in-hand with appropriate advances in artificial intelligence. Focusing on novel technologies and approaches, rather than on proven applications, they cover genetic sequence analysis, protein structure representation and prediction, automated data analysis aids, and simulation of biological systems. A brief introductory primer on molecular biology and Al gives computer scientists sufficient background to understand much of the biology discussed in the book. Lawrence Hunter is Director of the Machine Learning Project at the National Library of Medicine, National Institutes of Health.

• Assumes no background in statistics or computers • Covers most major types of molecular biological data • Covers the statistical and machine learning concepts of most practical utility (P-values, clustering, regression, regularization and classification) • Intended for graduate students beginning careers in molecular biology, systems biology, bioengineering and genetics

Rigorous treatment of the theory of deep learning from first principles, with applications to beautiful problems in the natural sciences.

Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important

Dr. Elif Ozkirimli is a full time employee of F. Hoffmann-La Roche AG, Switzerland and Dr. Artur Yakimovich is a full time employee of Roche Products Limited, UK. All other Topic Editors declare no competing interests with regards to the Research Topic.