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ML for Materials

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

Quantum mechanics

  • Quantum Mechanics - Handwritten Notes

Molecular Dynamics

  • 1. Introduction
  • Empirical forcefields for modeling organic materials
  • Forcefields for inorganic materials
  • Boundary Conditions & Ensembles
  • Monte Carlo Integration and Monte Carlo Simulation

Computation Chemistry -- papers

  • Atomic Cluster Expansion (ACE)

Atomic simulation

  • Force Field 1
  • Force Field 2
  • Introduction to Quantum Mechanics
  • Many-electron system
  • Hartree-Fock
  • DFT
  • DFT2
  • DFT in solids

Python and torch

  • Coding Practices
  • Pandas Tutorial: Creating, Reading and Writing
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Agent

  • Agent architectures
  • LangGraph
  • LangGraph
  • Repository
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API Reference

API Reference#

This page contains auto-generated API reference documentation [1].

  • myst_parser
    • myst_parser.mdit_to_docutils
      • myst_parser.mdit_to_docutils.sphinx_
      • myst_parser.mdit_to_docutils.transforms
      • myst_parser.mdit_to_docutils.base
      • myst_parser.mdit_to_docutils.html_to_nodes
    • myst_parser.config
      • myst_parser.config.dc_validators
      • myst_parser.config.main
    • myst_parser.sphinx_ext
      • myst_parser.sphinx_ext.directives
      • myst_parser.sphinx_ext.myst_refs
      • myst_parser.sphinx_ext.main
      • myst_parser.sphinx_ext.mathjax
    • myst_parser.parsers
      • myst_parser.parsers.options
      • myst_parser.parsers.parse_html
      • myst_parser.parsers.directives
      • myst_parser.parsers.sphinx_
      • myst_parser.parsers.docutils_
      • myst_parser.parsers.mdit
    • myst_parser.inventory
    • myst_parser.sphinx_
    • myst_parser.cli
    • myst_parser.mocking
    • myst_parser.warnings_
    • myst_parser.docutils_
[1]

Created with sphinx-autodoc2

By Harrison Li

© Copyright 2026, Harrison Li.

Last updated on Apr 28, 2026.