This is the collection of the MLatom tutorials for the Molecular Excited States 2025 in Toruń). MLatom is a general purpose software platform for AI-enhanced computational chemistry. MLatom has an extensive documentation with many other useful tutorials: https://xacs.xmu.edu.cn/docs/mlatom/.

Pavlo O. Dral's lecture notes related to the tutorials.

• strongly recommended to run the tutorials on the XACS cloud where everything is installed: http://XACScloud.com (registration and basic use is free). After the registration, we will give you access to the Jupyter Lab. The Jupyter notebooks will be available in your home folder: jupyter_examples/torun2025. Click on 'Jupyter Lab' on the left menu bar, then on 'Launch Server', and finally on 'Connect'.
• you can also get support on XACS Slack workspace: https://join.slack.com/t/xacs-support/shared_invite/zt-37k5pthbq-wMKMH8Xb8UStWMzsrhAejg

Overview of tutorial Jupyter notebooks:

1. Intro to MLatom data types
2. Running NAMD simulations with ML models
3. Using Active Learning approach for MS-ANI model

These tutorials are the result of the contributions by:

• Pavlo O. Dral
• Fuchun Ge
• Yifan Hou
• Lina Zhang
• Mikolaj Martyka
• Jakub Martinka