Tutorial

Comprehensive user guide for the Embedded-Atom Method (EAM), covering theory, potential fitting, and applications to …

The key difference between multi-sample VAEs and IWAEs: how log-of-averages creates a tighter bound on log-likelihood.

A micro-review of Optical Chemical Structure Recognition (OCSR), covering rule-based systems to modern deep learning …

Create 2D molecular images from SELFIES strings using RDKit, SELFIES, and PIL, with proper formatting and legends.

A complete guide to generating high-quality 2D molecular structure images from SMILES strings using Python, RDKit, and …

Compare inverse transform sampling and von Neumann's rejection method for exponential random numbers with Python …

Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …

How I used modern software engineering (caching, vectorization, and dependency locking) to reproduce a 60-year-old …

Complete PyTorch VAE tutorial: Copy-paste code, ELBO derivation, KL annealing, and stable softplus parameterization.

Supervised learning reveals hidden eigenvalue patterns that clustering missed, testing k-NN and logistic regression on …

Learn how Coulomb matrices encode 3D molecular structure for machine learning from basic theory to Python implementation …

Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …