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1. RCTF2022 RCTF2022 Public

   RCTF 2022 Winter School

   Jupyter Notebook 4

2. CECAM-MLQCDyn CECAM-MLQCDyn Public

   This is a repository for the tutorial lecture about applications of unsupervised learning analyses for molecular dynamics data presented at the MLQCDyn school in Paris.

   Jupyter Notebook 3 1

3. RCTF2021 RCTF2021 Public

   RCTF 2021 Winter School

   Jupyter Notebook 2

4. MLinQCbook22-KMs MLinQCbook22-KMs Public

   Supplementary material for the chapter "Kernel methods" in the book "Quantum Chemistry in the Age of Machine Learning".

   Jupyter Notebook 2 1

5. MLinQCbook16-NAMD MLinQCbook16-NAMD Public

   Supplementary material for the chapter "Excited-state dynamics with machine learning" in the book "Quantum Chemistry in the Age of Machine Learning".

   Shell 2 1

6. PCA-for-WS22 PCA-for-WS22 Public

   Custom script for dimension reduction of the WS22 datasets.

   Python 2