Machine learning of thermodynamic lengths.
Dataset of relative hydration free energies and variances for pairs of molecules in the freesolvFreesolv dataset, for pairs of molecules with (0 or 1 unique old heavy atoms) and (0 or 1 unique new heavy atoms).
generate-pairs.ipynb
searches through freesolv to find appropriate pairs, and analysis is performed in analysis.ipynb
.
The intention is that it may be possible to learn the variance of a simulation a priori and use this for intelligent experiment design, using software such as DiffNet.
(1) Mobley, D. L., and Guthrie, J. P., "FreeSolv: A database of experimental and calculated hydration free energies, with input files", Journal of Computer-Aided Molecular Design, 28(7):711-720 (2014) Publication. (2) Huafeng Xu, Optimal measurement network of pairwise differences, (2019). Preprint.
Copyright (c) 2019, Chodera lab
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.