In today's rapidly evolving scientific landscape, students and scientists all face the constant challenge of keeping pace with the latest advancements, technologies, and skills. ACS In Focus, a comprehensive digital resource from the American Chemical Society, empowers readers to overcome these challenges by providing them with the tools they need to get up to speed quickly on emerging topics such as Machine Learning and Computational Chemistry.
These interactive primers, designed to be read in four to six hours, offer readers of all levels a structured and efficient way to gain foundational knowledge.
Discover ACS In Focus titles to get you up to speed quickly in Machine Learning and Computational Chemistry:
Machine Learning for Polymer Informatics
This primer will equip the reader to ask the right questions about the application of machine learning in their areas of interest, as well as critically interpret publications leveraging machine learning methods. The authors encourage readers to try machine learning techniques when they have sufficient data in their area of interest.
Authored by: Ying Li and Tianle Yue
Authored by: Ying Li and Tianle Yue
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Molecular Representations for Machine Learning
This primer helps the reader understand the basic categories of molecular representations and provides computational tools to generate molecular descriptors in each of these categories. After reading this primer, you will be able to use various methods to generate machine and/or human interpretable representations of molecular systems for inputs to machine learning models or for general chemical data science applications.
Authored by: Grier M. Jones, Brittany Story, Vasileios Maroulas, and Konstantinos D. Vogiatzis
Authored by: Grier M. Jones, Brittany Story, Vasileios Maroulas, and Konstantinos D. Vogiatzis
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Python for Chemists
Readers of this primer develop the skill to identify problems in their research for which code may automate operations and scale a large volume of data or calculation. In addition, the authors shorten the time from “learning” to “using” Python through meaningful problem sets in Chapter One.
Authored by: Kiyoto Aramis Tanemura, Diego Sierra-Costa, and Kenneth M. Merz Jr.
Authored by: Kiyoto Aramis Tanemura, Diego Sierra-Costa, and Kenneth M. Merz Jr.
Machine Learning in Materials Science
This primer provides the fundamentals and useful insight into where Machine Learning (ML) will have the greatest impact for the materials science researcher. This also provides example methods for ML applied to experiments and simulations, including the early stages of building an ML solution for a materials science problem, concentrating on where and how to get data and some of the considerations when choosing an approach.
Authored by: Keith T. Butler, Felipe Oviedo, and Pieremanuele Canepa
Authored by: Keith T. Butler, Felipe Oviedo, and Pieremanuele Canepa
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Machine Learning for Drug Discovery
This primer is designed to suit the needs of graduate students, advanced undergraduates, chemists or biologists otherwise new to this research domain with minimal previous exposure to Machine Learning (ML) methods, or computational scientists with minimal exposure to medicinal chemistry. The e-book covers basic algorithmic theory, data representation methods, and generative modeling at a high level.
Authored by: Marcelo C.R. Melo, Jacqueline R. M. A. Maasch, and Cesar de la Fuente-Nunez
Authored by: Marcelo C.R. Melo, Jacqueline R. M. A. Maasch, and Cesar de la Fuente-Nunez
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Machine Learning in Chemistry
This guide is a must-must read for chemists eager to integrate machine learning into their research. It delves into how machine learning can revolutionize chemical predictions, molecular design, and even the way we approach complex chemical problems. The primer servers as both an introduction for beginners and a rich source of advanced methods for experienced researchers.
Authored by: Jon Paul Janet and Heather J. Kulik
Authored by: Jon Paul Janet and Heather J. Kulik
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Visit the ACS In Focus website to discover the full extensive collection of digital books available. With its diverse range of topics and our commitment to providing researchers with the tools they need to excel, ACS In Focus is your gateway to achieving more in the ever-evolving world of science.