Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Collective Variables for Free Energy Surface Tailoring -- Understanding
  and Modifying Functionality in Systems Dominated by Rare Events   We introduce a method for elucidating and modifying the functionality of
systems dominated by rare events that relies on the automated tuning of their
underlying free energy surface. The proposed approach seeks to construct
collective variables (CVs) that encode the essential information regarding the
rare events of the system of interest. The appropriate CVs are identified using
Harmonic Linear Discriminant Analysis (HLDA), a machine-learning based method
that is trained solely on data collected from short ordinary simulations in the
relevant metastable states of the system. Utilizing the interpretable form of
the resulting CVs, the critical interaction potentials that determine the
system's rare transitions are identified and purposely modified to tailor the
free energy surface in manner that alters functionality as desired. The
applicability of the method is illustrated in the context of three different
systems, thereby demonstrating that thermodynamic and kinetic properties can be
tractably modified with little to no prior knowledge or intuition.

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The categories of this paper are: math-ph
1
The categories of this paper are: cs
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The categories of this paper are: mtrl-th
2
The categories of this paper are: math
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The categories of this paper are: comp-gas
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The categories of this paper are: quant-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: solv-int
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The categories of this paper are: q-alg
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The categories of this paper are: ao-sci
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The categories of this paper are: q-bio
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The categories of this paper are: eess
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The categories of this paper are: stat
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The categories of this paper are: hep-lat
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The categories of this paper are: dg-ga
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The categories of this paper are: hep-th