This mini-course gives a practical introduction into computational chemistry and artificial intelligence (AI). Beginners will find here an easy way to start in complicated topics. The seasoned computational chemists will have an opportunity to rapidly get upgrade their skills with the AI tools. The course is unique as it does not require any programing skills or knowledge of Python to plunge into AI in computational chemistry.
This course is using the state-of-the-art MLatom program package designed for AI-enhanced computational chemistry and contains the computational exercises which can be carried out on the XACS cloud computing platform .
The course’s author Prof. Pavlo O. Dral is one of the leading experts in the field, the founder and lead developer of MLatom, co-founder of XACS, an Editor and contributor to the popular book “Quantum Chemistry in the Age of Machine Learning”, and the author of over 50 publications on AI in computational chemistry.

What you can learn from it?

  • Lecture 1. Quantum chemical levels and machine learning
  • Lecture 2. Universal machine learning models
  • Lecture 3. Why does DFT work? Improving upon it
  • Lecture 4. ML potentials and algorithms
  • Lecture 5. Molecular dynamics
  • Lecture 6. Is your data sufficient for ML? Getting data
  • Lecture 7. Spectroscopy
  • Lecture 8. Reaction modeling

How to access it?

Click here:online course

Step 1 Register the XACS Cloud account (free)

Step 2 Log in and go to ‘Courses’

Step 3 Choose the course you need and unlock it
You can choose the Chinese or English version, they are the same!

Step 4 Click on unlock and follow the instructions
Please send any feedback to dral@xmu.edu.cn or on Slack.