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Advances of machine learning in molecular modeling and simulation

  • Published:2019-03 Issue: Volume:23 Page:51-57
  • ISSN:2211-3398
  • Container-title:Current Opinion in Chemical Engineering
  • language:en
  • Short-container-title:Current Opinion in Chemical Engineering

Author:

Haghighatlari Mojtaba,Hachmann Johannes

Funder

Phase-I and Phase-II Software Fellowships

National Science Foundation (NSF) Molecular Sciences Software Institute

NSF CAREER program

NSF Big Data Spokes program

New York State Center of Excellence in Materials Informatics

Publisher

Elsevier BV

Subject

General Energy

Reference50 articles.

1. Framing the Role of Big Data and Modern Data Science in Chemistry, Technical Report;Hachmann,2018

2. The 2019 materials by design roadmap;Alberi;J Phys D: Appl Phys,2018

3. Guest editorial: special topic on data-enabled theoretical chemistry;Rupp;J Chem Phys,2018

4. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules;Weininger;J Chem Inf Model,1988

5. On representing chemical environments;Bartók;Phys Rev B,2013

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