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Projects

Machine learning and scientific computing projects spanning social media analysis, computational chemistry, molecular dynamics, and creative applications.
Scientific Computing
Grid of complex molecular structures rendered from SELFIES and SMILES strings

Molecular String Renderer: Robust Visualization Infrastructure

A robust, type-safe Python library for converting chemical string representations (SMILES, SELFIES, InChI) into …...

Computational Chemistry
Müller-Brown Potential Energy Surface showing the three minima and two saddle points

Müller-Brown Potential: A PyTorch ML Testbed

GPU-accelerated PyTorch framework for the Müller-Brown potential with JIT compilation and Langevin dynamics....

Scientific Computing
Velocity Autocorrelation Function showing the signature negative region characteristic of liquid dynamics and the cage effect discovered by Rahman

Digital Restoration: Modernizing Rahman's 1964 Argon Simulation

A high-fidelity replication of foundational molecular dynamics using modern software engineering practices: caching, …...

Natural Language Processing
Huffman Tree visualization for the input 'beep boop beer!' showing internal nodes with frequency counts and leaf nodes with characters

Vectorizing the Tree: High-Performance Word2Vec in Pure PyTorch

Production-grade Word2Vec in PyTorch with vectorized Hierarchical Softmax, Negative Sampling, and torch.compile support....

Computational Chemistry
3D ball-and-stick model of butane molecule representing the structural isomer generation process

Synthetic Isomer Data Generation Pipeline

An end-to-end cheminformatics pipeline transforming 1D chemical formulas into 3D conformer datasets using graph …...

Scientific Computing
Energy conservation plot showing kinetic, potential, and total energy oscillations for a copper adatom diffusion simulation

Automated Adatom Diffusion Workflow

Python-wrapped reference implementation for surface diffusion simulations using LAMMPS and EAM potentials, with …...

Computational Chemistry
Molecular visualization of a methionine dipeptide structure from MD simulation

Mini-Protein Trajectory Generation

Automated GROMACS pipeline generating high-fidelity MD trajectories with atomic force extraction for Neural Network …...

Computational Social Science
Top features for Social Welfare policy classification showing social, poverty, benefits keywords

Congressional Knowledge Graph & Policy Classification

A 47,000+ bill knowledge graph from Congress.gov with sponsor networks and 87% policy classification accuracy....

Scientific Computing
Comparison of IQCRNN (Our Method) vs standard Policy Gradient showing training curves, phase portraits, and state trajectories for control tasks

IQCRNN: Certified Stability for Neural Networks

PyTorch IQCRNN enforcing stability guarantees on RNNs via Integral Quadratic Constraints and semidefinite programming....

Computational Social Science
Diagram of the Universal Message schema showing fields like ID, Text, Author, and Reply Sets that normalize data across platforms

PyConversations: Social Media Conversational Analysis

Undergraduate thesis exploring representation learning for social media text and developing tools for cross-platform …

Scientific Computing
Cartesian Genetic Programming graph showing input nodes, function nodes, and output nodes with active and inactive connections

Cartesian Genetic Programming in Julia

An implementation of Cartesian Genetic Programming (CGP) featuring NEAT-like speciation mechanics and novel crossover …...

Scientific Computing
Radix-2 DIT butterfly diagram showing the fundamental FFT operation with twiddle factor multiplication

FFTW Compiler in Haskell

Reverse-engineering the genfft logic to generate optimized C kernels for Fast Fourier Transforms using Haskell …...