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X(FF) Marks the Spot: Forces from Learned Multipoles for an Accurate Map of Condensed Phase Properties

ORAL

Abstract

We present a method for building extremely accurate force fields using only data from first principles. Our method fits to CCSD(T)-quality energies, but not to forces or experimental data, yet produces force fields which accurately reproduce a variety of condensed phase properties over a family of small molecule test cases. We will discuss the advanced features employed in our force field and how they relate to popular techniques used in modern machine-learned force fields.

Presenters

  • Elizabeth R Decolvenaere

    D. E. Shaw & Co, D. E. Shaw Research

Authors

  • Elizabeth R Decolvenaere

    D. E. Shaw & Co, D. E. Shaw Research

  • Alexander G Donchev

    D. E. Shaw Research

  • John L Klepeis

    D. E. Shaw Research

  • David E Shaw

    D. E. Shaw Research