Workshop tutorials

Archive of tutorials based on input files and command-line use of MLatom

• accurate and fast calculation of enthalpies of formation with uncertainty estimates

• simulating absorption spectra with ML-nuclear ensemble approach

• examples to get started in using ML for quantum chemistry from Chapter 11 Quantum Chemistry Assisted by Machine Learning in Advances in Quantum Chemistry: Chemical Physics and Quantum Chemistry, Volume 81

• using MLatom GUI

• Tutorial on Machine Learning-based Quantum Dissipative Dynamics

Workshop tutorials

Attend our upcoming workshops or check out available materials for the past workshops:

• 2024-11-04 to 2024-11-05: AI for Computational Chemistry Workshop is organized under 16th Thai summer School in Computational Chemistry - TS2C2, 2024.

• 2024-09-09 to 2024-09-13: CZS Summer School 2024, Karlsruhe, Germany. Lectures and Jupyter notebooks.

• 2024-07-01 to 2024-07-05: The third XACS workshop, Zhengzhou University. Materials are available at https://xacs.xmu.edu.cn/docs/workshop-2024/?id=2 after signing in to the XACS cloud (signing up is free).

• 2024-01-24: ML Chemical Physics Simulations Done Easy with MLatom@XACS. Aix Marseille University, Marseille, France, January 24, 2024. (related tutorial materials to be available soon)

• 2023-12-06: Practical introduction to machine learning in chemical physics with MLatom@XACS, Institute of Physics of Nicolaus Copernicus University in Toruń, Poland

• 2023-05-12 to 2023-05-16: The second XACS workshop, held at Xiamen University, on May 12–16, 2023

• 2022-09-05 to 2022-09-09: CECAM school MLQCDyn (tutorial)

• 2022-04-22 to 2022-04-24: The first XACS Workshop