Python

Learn how to visualize SELFIES molecular representations and explore their unique advantages through random sampling, …

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 …

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

Replication of Rahman's 1964 molecular dynamics simulation using modern LAMMPS and Python, achieving quantitative …...

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

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

What happens to bills in Congress? Analyzing 15K+ bills from the 117th Congress to understand legislative patterns, …

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 …

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