Stars
Autoregressive Gaussian process (ARGP) modeling, a transfer learning technique applied to chemical energy surfaces
Repository for all summer program related programs
Parallel finite difference optimization and hessians from arbitrary single point energies
Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Multi-fidelity modeling using Gaussian processes and nonlinear auto-regressive schemes.
A computer algebra system written in pure Python
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A customizable read mode web extension.
http://guyrt.github.io/2015-06-21-s2i2/