Literature DB >> 29960336

Can exact conditions improve machine-learned density functionals?

Jacob Hollingsworth1, Li Li1, Thomas E Baker1, Kieron Burke1.   

Abstract

Historical methods of functional development in density functional theory have often been guided by analytic conditions that constrain the exact functional one is trying to approximate. Recently, machine-learned functionals have been created by interpolating the results from a small number of exactly solved systems to unsolved systems that are similar in nature. For a simple one-dimensional system, using an exact condition, we find improvements in the learning curves of a machine learning approximation to the non-interacting kinetic energy functional. We also find that the significance of the improvement depends on the nature of the interpolation manifold of the machine-learned functional.

Year:  2018        PMID: 29960336     DOI: 10.1063/1.5025668

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

Review 1.  Big-Data Science in Porous Materials: Materials Genomics and Machine Learning.

Authors:  Kevin Maik Jablonka; Daniele Ongari; Seyed Mohamad Moosavi; Berend Smit
Journal:  Chem Rev       Date:  2020-06-10       Impact factor: 60.622

2.  Effects of Multimedia Assisted Song Integrated Teaching on College Students' English Learning Interests and Learning Outcomes.

Authors:  Yu-Zhou Luo; Xiang-Yang Kong; Yu-Yang Ma
Journal:  Front Psychol       Date:  2022-06-21

3.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622

4.  Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative.

Authors:  Ralf Meyer; Manuel Weichselbaum; Andreas W Hauser
Journal:  J Chem Theory Comput       Date:  2020-08-25       Impact factor: 6.006

  4 in total

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