Day 9-11 Machine Learning Interatomic Potentials¶

tutorials¶

navigate to Day 9, Day 10 and Day 11 to see the tutorials for this school.

These exercises grew over the years with constributions from Ilyes Batatia, Ioan-Bogdan Magdău, Will Baldwin, Elena Gelžinytė, Isaac Parker, David Kovacs, Elliott Kasoar, Alin Elena.

reading list¶

Useful references

• The ACE paper

• A simple(r) guide to MACE

• The original graph neural networks in chemistry

• Long (and very good) review of all things neural networks and body order

• Neural Message Passing for Quantum Chemistry

extra tutorials¶

• GNN-based molecular property prediction

• Pytorch

• Useful tutorials many unrelated