Second-Order Langevin Equation for Field Simulations
Hyperbolic Algorithm adds second-order derivatives to Langevin dynamics, reducing systematic errors to O(ε²) for lattice …
Scientific Computing
Molecular String Renderer: Robust Visualization Tool
A robust, type-safe Python library for converting chemical strings (SMILES, SELFIES, InChI) into publication-quality …
Exponential Random Numbers: Two Classic Algorithms
Compare inverse transform sampling and von Neumann's rejection method for exponential random numbers with Python …
Modernizing Rahman''s 1964 Argon Simulation
A high-fidelity replication of foundational molecular dynamics using modern software engineering practices: caching, …
Modernizing Rahman's 1964 Argon Simulation
How I used modern software engineering (caching, vectorization, and dependency locking) to reproduce a 60-year-old …
Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX
Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …
Automated Adatom Diffusion Workflow
Python-wrapped reference implementation for surface diffusion simulations using LAMMPS and EAM potentials, with …
IQCRNN: Certified Stability for Neural Networks
PyTorch IQCRNN enforcing stability guarantees on RNNs via Integral Quadratic Constraints and semidefinite programming.
Cartesian Genetic Programming in Julia
An implementation of Cartesian Genetic Programming (CGP) featuring NEAT-like speciation mechanics and novel crossover …
FFTW Compiler in Haskell
Reverse-engineering the genfft logic to generate optimized C kernels for Fast Fourier Transforms using Haskell …
Term Schedule Optimizer
A constraint satisfaction solver built to generate conflict-free university schedules from web-scraped course data.