Theano implementation of Gaussian Process Regression designed for machine learning predictions of force vectors in chemical environments.
gpr.py implements a general GP regression scheme in theano
kernels.py implements many kernel functions
For more information, see the documentation in each of these files and the references below:
[1] C.E. Rasmussen and C.K.I Williams. MIT Press (2006)
[2] A.P. Bartok, R. Kondor and G. Csanyi. Phys. Rev. B. 87 (2013)
[3] A. Glielmo, P. Sollich, and A. De Vita. Phys. Rev. B. 95 (2017)
[4] G. Ferre, J.B. Maillet, and G. Stoltz. J. Chem. Phys. 143 (2015)