Exponential Random Number Generation: Two Classic Algorithms Compared
Compare inverse transform sampling and von Neumann's rejection method for generating exponential random numbers. …
Blog Posts
Technical articles exploring machine learning, computational chemistry, and software engineering. These posts dive deep into methodologies, share insights from research and practice, and explain complex concepts in accessible ways.
Implementing the Müller-Brown Potential in PyTorch
A practical guide to implementing the Müller-Brown potential energy surface in PyTorch, comparing analytical derivatives …
Replicating Rahman's 1964 Liquid Argon Simulation
Recreating the foundational 1964 molecular dynamics simulation with modern Python and LAMMPS, testing whether Rahman's …
Beyond 2D: Exploring the GEOM Dataset for 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
Modern PyTorch Techniques for VAEs: A Tutorial
VAE tutorial using modern PyTorch: torch.distributions, optimization techniques, numerical stability, and implementation …
Can You Hear the Shape of a Molecule? (Part Three)
Supervised learning analysis reveals surprising patterns in eigenvalue space that clustering missed, testing k-NN and …
Can You Hear the Shape of a Molecule? (Part Two)
Rigorous clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and …
Sarcasm Detection with Transformers: When Perfect Accuracy Isn't Perfect
Learn how dataset bias can lead to misleading results in NLP: a sarcasm detection model that actually learned to …
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …
Can Machine Learning Classify Congressional Bills? Testing Baseline Models
Testing whether machine learning can classify congressional bills by policy area. Comparing Naive Bayes, Logistic …
Understanding Coulomb Matrices for Molecular Machine Learning
Learn how Coulomb matrices encode 3D molecular structure for machine learning—from basic theory to Python implementation …
How Does Congress Actually Work? Data from 15K Bills
What happens to bills in Congress? Analyzing 15K+ bills from the 117th Congress to understand legislative patterns, …