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Computational Materials Science Notes

Machine learning

Introduction
Denoising Diffusion Probabilistic Models
Dimensionality Reduction
Introduction to Deep learning
Sequence model
Transformer
Variational Autoencoder (VAE)
Variational Inference with Normalizing Flows
Transfer learning

ML for Materials

Deep tensor neural network (DTNN)
GemNet: Universal Directional Graph Neural Networks for Molecules
Junction Tree VAE - Handwritten Derivation
Junction Tree VAE
Material informatics
MolGAN: An implicit generative model for small molecular graphs
MolGPT

Quantum mechanics

Quantum Mechanics - Handwritten Notes

Atomic simulation

Hartree-Fock
Lecture 2
Lecture 3
Introduction to Quantum Mechanics
Lecture 8
Lecture 5

Python

Coding Practices
Pandas Tutorial: Creating, Reading and Writing
Data visualization
Pandas Tutorial: Indexing, Selecting and Assigning
Pandas
Tutorial

Repository
Open issue

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By Harrison Li

© Copyright 2025, Harrison Li.

Last updated on Oct 08, 2025.