Scientific Computing
Comparison of exponential sampling methods showing histograms from both inverse transform and von Neumann methods overlaid with the theoretical exponential distribution

Exponential Random Number Generation: Two Classic Algorithms Compared

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

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Implementing the Müller-Brown Potential in PyTorch

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

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Müller-Brown Potential in PyTorch

PyTorch implementation of the Müller-Brown potential with performance optimizations, MD simulations, and analytical vs …...

Generative Modeling
Variational Autoencoder architecture diagram showing encoder, latent space, and decoder

Modern PyTorch Techniques for VAEs: A Tutorial

VAE tutorial using modern PyTorch: torch.distributions, optimization techniques, numerical stability, and implementation …

Computational Chemistry
Coulomb matrix heatmap visualization showing molecular structure encoding on logarithmic scale

Understanding Coulomb Matrices for Molecular Machine Learning

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

Scientific Computing
Molecular structure alignment showing protein conformations and RMSD calculation

Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX

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

Computational Chemistry
Ball model representation of a crystal surface with steps, kinks, adatoms, and vacancies showing various surface features

LAMMPS Tutorial: Copper Adatom Diffusion

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

Computational Chemistry
Ball model representation of a crystal surface with steps, kinks, adatoms, and vacancies showing various surface features

Platinum Adatom Diffusion on Pt(100) Surface

LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …

Computational Chemistry

Generating Mini-Protein Trajectories with GROMACS

Systematic GROMACS workflows for simulating mini-proteins across multiple amino acids to generate diverse MD …

Machine Learning Fundamentals
Vintage slot machine with multiple arms representing the multi-arm bandit problem in machine learning

A Framework for Multi-Arm Bandit Problems

Framework for understanding multi-arm bandit algorithms through five dimensions. Covers exploration vs exploitation and …

Machine Learning Fundamentals
Various symmetric and repetitive patterns generated by Compositional Pattern Producing Networks

HyperNEAT: Scaling Neuroevolution with Geometric Patterns

How HyperNEAT uses indirect encoding and geometric patterns to evolve large-scale neural networks with biological …

Machine Learning Fundamentals
Diagram showing the three main types of machine learning: supervised, unsupervised, and reinforcement learning

Breaking Down Machine Learning for the Average Person

Discover how machine learning actually works through three fundamental approaches, explained with everyday examples you …