This page collects openly available tutorials.


CECAM MLQCDyn school 2022

Below are some of the openly available tutorials for CECAM Machine Learning and Quantum Computing for Quantum Molecular Dynamics [MLQCDyn] school. This school aimed at offering state-of-the-art training in quantum molecular dynamics (QMD), machine learning (ML), and quantum computing (QC) to early-stage scientists, including PhD and postdoctoral researchers coming mainly from the molecular dynamics community. The school was part of a Thematic Program of the Pascal Institute of the University Paris-Saclay spanning a total of 4 weeks covering the same topics as a school. The event was hybrid.

The links to tutorials for practical sessions (PS) in CECAM MLQCDyn school:

  1. PS2: Tutorial on surface hopping by Lea Ibele (University Paris Saclay): https://gitlab.com/ibelea/tsh_tutorial.git and https://gitlab.com/agostini.work/g-ctmqc
  2. PS3: First steps into ML by Pavlo O. Dral (Xiamen University).
  3. PS4: Training ML models to represent potential energy surfaces by Michael Gastegger (Technical University of Berlin)
  4. PS5: Excited state dynamics with supervised ML by Julia Westermayr (University of Warwick)
  5. PS6: Analysing dynamics with unsupervised ML by Max Pinheiro Jr (Aix-Marseille Université).
  6.  PS8: QC simulations of the potential energy surfaces of small molecules by Artur Izmaylov (University of Toronto)
  7. PS9: Tutorial on advanced elements of QC calculation of molecular energies and forces by Matthias Degroote (Boehringer Ingelheim)