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Sheridan, C. N. (2020). Machine Learned Force Fields. Retrieved from http://purl.flvc.org/fsu/fd/FSU_libsubv1_scholarship_submission_1606147090_89a2a7f7
In this paper, we perform a detailed review of replication of traditional ab inito molecular dynamics methods to generate molecular force fields utilizing artificial neural networks (ANNs). This is acomplished through the representation of diatomic C-X system in one dimension, with an analysis of the overfitting problem of ANNs, and applying ANNs to the study of a cyanopolyyne molecule.
Keywords
Machine Learning, ANN, Artificial Nerual Network, Molecular Dynamics
Sheridan, C. N. (2020). Machine Learned Force Fields. Retrieved from http://purl.flvc.org/fsu/fd/FSU_libsubv1_scholarship_submission_1606147090_89a2a7f7
