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Achievement: Pair ExtraordinaireAchievement: Pull Sharkx2

Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx2

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Awallace3/README.md

Austin M. Wallace

neovim lua python R javascript html c cpp go rust latex markdown bash jupyter yarn react redux rn expo node flask sql postgresql

  • 🔭 Graduate Student Researcher at Georgia Tech in the Sherrill Group
  • 💻 Neovim (nvim config)
  • 🌱 Actively Learning more about:
    • PyTorch
    • C++

Research Interests

  • Symmetry Adapted Perturbation Theory (SAPT) for understanding drug design
  • Inexpensive dispersion methods for accurate noncovalent interaction energies (d4_dimers)
  • Improved docking scoring functions
  • Machine Learned Force Field (MLFF) development
  • Highly distributed parallelization for high-throughput dataset generation (hrcl_jobs)
  • AI tools and agents (OpenAI Computational Chemistry Assistant)

Tutorials

QCArchive+Psi4+QCMLForge

  • QCArchive+Psi4+QCMLForge+Cybershuttle
  • Demonstrates how to setup a QCArchive/QCFractal database/server for interfacing through python:
    • Executes computations on Cybershuttle HPC resources
    • Runs Psi4 SinglePoint energies and QCManyBody calculations as datasets
    • Visualize benchmarking results
    • Trains AP-Net2 related models (transfer learning and $\Delta$ learning) using computed datasets through QCMLForge.

Websites

vergil.chemistry.gatech.edu (Sherrill Group Website)

  • vergil.chemistry.gatech.edu
  • Collaborated with Caroline Glick, C. David Sherrill, and Sherrill group to create website using Flask, HTML/CSS, and SQL
  • Created users and blog functionality for members to update website news
    • Developed internal group paper/citation database synchronizing SQL/bibtex
  • Deployed and maintain website

DyesDB

  • dyesdb.com
  • Visualizes electronic excited state energies for thousands of Vis-NIR organic dyes for dye sensitized solar cells (DOI:10.1039/D3DD00023K)
  • Provides a browser interface for 0nset, a tool for computing the λ onset value for dyes (DOI:10.1016/j.jqsrt.2021.107544)
  • Wrote React.js frontend and Flask backend

r410berry

  • Collaborated with mvee18 to create r410berry.com for the Computational Astrochemistry Research Group @ Ole Miss
  • Wrote the frontend in React.js
  • Deployed and maintained website on a Linode server

Example Code Repositories

Python

  • QCMLForge is a package for training and inference of atomic and dimer machine learning models related to AP-Net models.
  • hrcl_jobs provides functionality to distribute jobs on compute clusters
  • Provides basic functionalities for interacting with SQL/PostgreSQL databases
  • Example jobspecs for psi4, AutoDock Vina, AP-Net2, and OpenMM

CPP

  • HF is a simple SCF code written in CPP dependent on Psi4

PyBind11 (Python+CPP)

  • d4_dimers has python3 frontend for calling CPP submodule dispersion to accelerate -D4 damping function parameter fitting by over 400x.

Contact Me

Gmail

Pinned Loading

  1. 0nset 0nset Public

    Data analysis to find the onset value

    Python 2

  2. d4_dimers d4_dimers Public

    Python 1

  3. dispersion dispersion Public

    Provides cpp functions for running -D4 dispersion (2body and ATM) in python

    C++ 1

  4. hrcl_jobs hrcl_jobs Public

    Use main thread to communicate with SQL database and run passed functions on worker threads.

    Python 1 1

  5. qm_tools qm_tools Public

    Provides some functions that I have found value in reusing for quantum chemistry related tasks.

    Python 1

  6. HF HF Public

    C++