choderalab/mltl

Machine learning of thermodynamic lengths

mltl

Machine learning of thermodynamic lengths.

Contains

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.

Useful References

(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

Copyright (c) 2019, Chodera lab

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.

mltl's Issues

Travis CI Security Breach Notice

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