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DOC: Document how weights work #213

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bocklund opened this issue Sep 29, 2021 · 0 comments
Open

DOC: Document how weights work #213

bocklund opened this issue Sep 29, 2021 · 0 comments

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@bocklund
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bocklund commented Sep 29, 2021

In ESPEI, each data point is assumed to have a residual that follows a Gaussian distribution centered at zero, μ=0, with some user-specifiable standard deviation, σ:

Screen Shot 2021-09-29 at 9 06 40 AM

for different types of contributions, i. Each type of data has a default standard deviation, σ_i, which are given in the table below for the each type of data currently available. Users may provide weights, w_i, which are the product of the "weight" key in each dataset and the value for the data type in the mcmc.data_weights dictionary from the ESPEI input. The default dataset and data weights are unity, so if no weights are provided, σ_i is the standard deviation.

By controlling the weights, the standard deviation each data point can be set.

Likelihood contribution σ_i
ZPF (expressed as driving forces) 1000 J/mol
HM 500 J/mol
SM 0.2 J/mol-K
CPM 0.2 J/mol-K
ACR (activity, expressed as chemical potentials) 500 J/mol
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