Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Reducing the Bias and Uncertainty of Free Energy Estimates by Using
  Regression to Fit Thermodynamic Integration Data   This report presents the application of polynomial regression for estimating
free energy differences using thermodynamic integration. We employ linear
regression to construct a polynomial that optimally fits the thermodynamic
integration data, and thus reduces the bias and uncertainty of the resulting
free energy estimate. Two test systems with analytical solutions were used to
verify the accuracy and precision of the approach. Our results suggest that
regression with a high degree of polynomials give the most accurate free energy
difference estimates, but often with a slightly larger variance, compared to
commonly used quadrature techniques. High degrees of polynomials possess the
flexibility to closely fit the thermodynamic integration data but are often
sensitive to small changes in data points. To further improve overall accuracy
and reduce uncertainty, we also examine the use of Chebyshev nodes to guide the
selection of non-equidistant lambda values for the thermodynamic integration
scheme. We conclude that polynomial regression with non-equidistant lambda
values delivers the most accurate and precise free energy estimates for
thermodynamic integration data. Software and documentation is available at
http://www.phys.uidaho.edu/ytreberg/software

18
The categories of this paper are: econ
6
The categories of this paper are: astro-ph
16
The categories of this paper are: stat
11
The categories of this paper are: hep-lat
26
The categories of this paper are: bayes-an
1
The categories of this paper are: cs
35
The categories of this paper are: mtrl-th
36
The categories of this paper are: cmp-lg
5
The categories of this paper are: gr-qc
10
The categories of this paper are: q-bio
29
The categories of this paper are: funct-an
25
The categories of this paper are: patt-sol
28
The categories of this paper are: alg-geom
27
The categories of this paper are: comp-gas
9
The categories of this paper are: nlin
32
The categories of this paper are: atom-ph