autofragment
ActiveAutomatic molecular fragmentation library for fragment-based quantum chemistry calculations. Generates fragment definitions from molecular structures.
PythonFragmentationQCSchema
Projects
A showcase of work spanning scientific computing, AI/ML, open source contributions, and software engineering - from research prototypes to production-ready tools.
Highlighted Projects
LibAccInt
ActiveOpenMP and GPU accelerated integral calculations for quantum chemistry. Provides high-performance one- and two-electron integral evaluation.
C++OpenMPCUDA
Distributed Template Library
ActiveSTL-like ergonomics for distributed and heterogeneous computing, with bindings for C, Fortran, and Python to enable multi-language HPC workflows.
C++MPIHPC
Open Source Contributions
QCManyBody
ActiveFork of MolSSI's QCManyBody library with extended functionality for many-body expansion calculations and fragment-based methods.
PythonMBEQCSchema
GAMESS
ActiveCore contributor to the GAMESS fragmentation roadmap. Current work targets MAP enablement, rigorous covalent fragment treatments, and accelerator portability.
FortranCCUDAMPI
Scientific Computing
RCChem
DevelopmentA modular quantum chemistry package written in Rust, featuring DFT calculations, integral transforms, and post-SCF methods. Designed for performance and correctness.
RustDFTHPC
QCBase
DevelopmentFoundational library for quantum chemistry applications, providing core data structures, algorithms, and utilities for electronic structure calculations.
C++PythonCMake
AI / Machine Learning
Equivariant Residual GNNs
DevelopmentGraph neural network architecture with equivariant residual connections for molecular property prediction. Leverages geometric deep learning for chemical systems.
PyTorchPyGE(3)-Equivariant
Coming soon
Reference Anchored Residual NNs
DevelopmentNeural network architecture using reference-anchored residual learning for improved transferability in molecular simulations and property prediction.
PyTorchMLChemistry
Coming soon
Software Engineering
Personal Website
ActiveThis portfolio website, built with Astro and Tailwind CSS. Features dark mode, responsive design, blog/tutorial content collections, and CI/CD deployment.
AstroTailwind CSSGitHub Actions
Data Analysis & Visualization
Coming Soon
PlannedData analysis and visualization project currently in development. Check back for updates on interactive dashboards and scientific data tools.
PythonVisualization
Coming soon
Want to Collaborate?
Check open issues in each repository or reach out to discuss research and development opportunities.