Notes on XGBoost hyperparameter tuning.

Notes on SHAP values and interaction effects with XGBoost.

Excerpts from the 2024 LLM hackathon for materials science and chemistry.

Ideas and code for drawing molecular knots on a dodecahedron.

An introduction to HNEMD thermal conductivity calculations with LAMMPS scripts.

An introduction to the Ornstein–Zernike equation for simple liquids.

Building an Nvidia Docker setup for VS Code dev containers.

Notes on surveying and using the OPLS-AA force field.