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kernel-ridge-regression

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pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

  • Updated Jul 30, 2024
  • Python
Machine-Learning-in-Molecular-Sciences

2017 Summer School on the Machine Learning in the Molecular Sciences. This project aims to help you understand some basic machine learning models including neural network optimization plan, random forest, parameter learning, incremental learning paradigm, clustering and decision tree, etc. based on kernel regression and dimensionality reduction,…

  • Updated May 16, 2022
  • Jupyter Notebook

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