Tutorial

Learn the crucial difference between multi-sample VAEs and Importance Weighted Autoencoders (IWAEs). Explore how …

A micro-review of Optical Chemical Structure Recognition (OCSR), tracing its evolution from rule-based systems to …

Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.

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 …

Recreating the foundational 1964 molecular dynamics simulation with modern Python and LAMMPS, testing whether Rahman's …...

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

A comprehensive guide to implementing Variational Autoencoders (VAEs) in PyTorch. Covers the ELBO objective, …

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 …

LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …