Literature DB >> 33940847

Machine learning meets chemical physics.

Michele Ceriotti1, Cecilia Clementi2, O Anatole von Lilienfeld3.   

Abstract

Over recent years, the use of statistical learning techniques applied to chemical problems has gained substantial momentum. This is particularly apparent in the realm of physical chemistry, where the balance between empiricism and physics-based theory has traditionally been rather in favor of the latter. In this guest Editorial for the special topic issue on "Machine Learning Meets Chemical Physics," a brief rationale is provided, followed by an overview of the topics covered. We conclude by making some general remarks.

Year:  2021        PMID: 33940847     DOI: 10.1063/5.0051418

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


  4 in total

Review 1.  Bottom-up Coarse-Graining: Principles and Perspectives.

Authors:  Jaehyeok Jin; Alexander J Pak; Aleksander E P Durumeric; Timothy D Loose; Gregory A Voth
Journal:  J Chem Theory Comput       Date:  2022-09-07       Impact factor: 6.578

2.  Inverse design of 3d molecular structures with conditional generative neural networks.

Authors:  Niklas W A Gebauer; Michael Gastegger; Stefaan S P Hessmann; Klaus-Robert Müller; Kristof T Schütt
Journal:  Nat Commun       Date:  2022-02-21       Impact factor: 17.694

3.  A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.

Authors:  Raúl Rodríguez-Segundo; Daniel J Arismendi-Arrieta; Rita Prosmiti
Journal:  Molecules       Date:  2022-03-02       Impact factor: 4.411

4.  MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations.

Authors:  Sanha Lee; Kristaps Ermanis; Jonathan M Goodman
Journal:  Chem Sci       Date:  2022-05-28       Impact factor: 9.969

  4 in total

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