Exponential Random Number Generation: Two Classic Algorithms Compared
Compare inverse transform sampling and von Neumann's rejection method for exponential random numbers with Python …
Tutorial
Implementing the Müller-Brown Potential in PyTorch
Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …
Müller-Brown Potential in PyTorch
PyTorch implementation of the Müller-Brown potential with performance optimizations, MD simulations, and analytical vs …...
Modern PyTorch Techniques for VAEs: A Tutorial
VAE tutorial using modern PyTorch: torch.distributions, optimization techniques, numerical stability, and implementation …
Understanding Coulomb Matrices for Molecular Machine Learning
Learn how Coulomb matrices encode 3D molecular structure for machine learning—from basic theory to Python implementation …
Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX
Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …
LAMMPS Tutorial: Copper Adatom Diffusion
LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …
Platinum Adatom Diffusion on Pt(100) Surface
LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …
Generating Mini-Protein Trajectories with GROMACS
Systematic GROMACS workflows for simulating mini-proteins across multiple amino acids to generate diverse MD …
A Framework for Multi-Arm Bandit Problems
Framework for understanding multi-arm bandit algorithms through five dimensions. Covers exploration vs exploitation and …
HyperNEAT: Scaling Neuroevolution with Geometric Patterns
How HyperNEAT uses indirect encoding and geometric patterns to evolve large-scale neural networks with biological …
Breaking Down Machine Learning for the Average Person
Discover how machine learning actually works through three fundamental approaches, explained with everyday examples you …