Machine Learning in Chemistry

Name: Machine Learning in Chemistry
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Jon Paul Janet · Heather J. Kulik

2020年5月 · ACS In Focus 第 2 冊 · American Chemical Society

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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

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關於作者

Jon Paul Janet is a scientist with expertise in molecular machine learning. He is currently working on early stage drug discovery and previously developed machine-learning augmented virtual design strategies for inorganic complexes. He received a Ph.D. in Chemical Engineering and Computational Science and Engineering from the Massachusetts Institute of Technology in 2019 following M.Sc. degrees in Scientific Computing and Applied Mathematics from the Technical University of Berlin and the Royal Institute of Technology in Stockholm both in 2015, as well as a B.Sc. in Chemical Engineering from the University of Cape Town in 2012.

Heather J. Kulik is an Associate Professor in the Department of Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from the Cooper Union in 2004 and her Ph.D. from the Department of Materials Science and Engineering at MIT in 2009. She completed postdoctoral training at Lawrence Livermore and Stanford, prior to joining MIT as a faculty member in November 2013. Her research has been recognized by a Burroughs Wellcome Fund Career Award at the Scientific Interface, Office of Naval Research Young Investigator Award, DARPA Young Faculty Award, NSF CAREER Award, the AAAS Marion Milligan Mason Award, and the Journal of Physical Chemistry Lectureship, among others.