Two ways of aligning molecular depictions into a frozen chemistry model’s embedding space, contrastive and predictive, compared on one data and evaluation stack with a pre-registered prediction.
An RDKit wrapper treating molecular visualization as a software engineering problem, implementing strategy pattern for SVG generation with automatic raster fallback, native SELFIES support for generative AI workflows, and strict type safety for batch processing in molecular ML training pipelines.
A PyTorch testbed for the Muller-Brown potential: analytical and autograd force kernels, and a BAOAB Langevin sampler validated against the canonical distribution.
A modern replication of Rahman’s 1964 argon molecular dynamics paper in LAMMPS, with a cached, vectorized Python analysis pipeline and an agreement table.
An end-to-end data factory for molecular machine learning that transforms raw chemical formulas (e.g., C6H14) into labeled 3D conformer datasets, using MAYGEN for structural isomer enumeration, RDKit for 3D embedding, and physics-based featurization to address data scarcity in computational drug discovery.
A LAMMPS and EAM workflow simulating adatom diffusion on copper and platinum FCC surfaces, with a Python layer for energy and trajectory diagnostics.
An automated GROMACS pipeline generating ML-ready molecular dynamics datasets: capped dipeptides across nine residues, with atomic forces at 0.1 ps resolution.
A differentiable point-set alignment library implementing N-dimensional Kabsch, Horn quaternion, and Umeyama scaling algorithms with per-point weights, batch dimensions, and custom autograd across NumPy, PyTorch, JAX, TensorFlow, and MLX.
A PyTorch implementation enforcing Lyapunov stability on RNN controllers, solving a semidefinite program inside the training loop to certify safety.
A ground-up PyTorch Word2Vec. Tensorizing the Huffman tree turns pointer-chasing Hierarchical Softmax into dense GPU ops compatible with torch.compile.
A 47,000-bill dataset from Congress.gov with a co-sponsorship graph and TF-IDF baselines for 33-class policy-area classification, at 0.88 weighted F1. On Hugging Face.
A 2014 fighting game with 37 playable periodic table elements. Led a team of artists and a composer, ran a Kickstarter, and shipped a playable demo.
A fork of Dennis Wilson’s CGP.jl adding the Atari reinforcement-learning experiment layer: experiment variants, fitness functions, and hyperparameter tuning.
A Haskell reimplementation of FFTW’s genfft metaprogram, generating straight-line optimized C kernels for FFTs via a symbolic DAG and algebraic simplification.
A scraper and recursive backtracking search over Drexel’s Term Master Schedule, enumerating every course schedule that satisfies a set of hard and soft constraints.
A 24-hour hackathon build that scans a Rubik’s cube by webcam and sonifies it, synthesizing PCM audio byte-by-byte with equal-temperament intervals.