Welcome CaMML School Training Material

Introduction

• Introduction to Work Environment

Day 1

• Basics of Machine Learning

Day 2

• Unsupervised Machine Learning

Day 3

• Convolutional Neural Networks
• Convolutional Filter
• Neural Networks
• Exercises
• Convolutional Graph Networks

Day 4

• MACE in Practice I
• MACE in Practice II
• Nudge elastic bands with MLIPS

Day 5

• Autoencoders, Variational Autoencoders and Conditional Varaiational Autoencoders
• The Dataset
• Autoencoder
• Variational Autoencoder
• Conditional Variational Autoencoder (CVAE) Explanation
• Autoregressive LLMs for Crystal Structure Generation
• Crystal Generation using Diffusion Models
• Compare structure energies
• A Minimal Diffusion Model from Scratch