vinayak2019
Assistant Professor of Chemistry. Researcher in computational materials chemistry.
Columbia CollegeColumbia, SC
Pinned Repositories
ocelotml_2d
This repository contains the code to download the OCELOT chromophore dataset and use the pretrained models to make predictions
chemistry_automation
The files used for the computational chemistry jobs automation with python workshop. Uses mongodb, fireworks and pyscf.
chemistry_python_intermediate
The files used for Intermediate python for chemistry workshop
chemistry_python_intro
The files used for the introductory python for chemistry worshop
DIG
A library for graph deep learning research
gromacs_automation
This repo contains files required for automation of gromacs for organic small molecules
hackathon
The UKISU team repo
ml_for_molecules
Course material for "Machine learning for Molecules" offered by Chemistry with code
python_quantum_chemistry_introductory
The files used for Series: Quantum chemistry calculations with python
UK_Bootcamp
vinayak2019's Repositories
vinayak2019/python_quantum_chemistry_introductory
The files used for Series: Quantum chemistry calculations with python
vinayak2019/chemistry_python_intro
The files used for the introductory python for chemistry worshop
vinayak2019/ml_for_molecules
Course material for "Machine learning for Molecules" offered by Chemistry with code
vinayak2019/chemistry_python_intermediate
The files used for Intermediate python for chemistry workshop
vinayak2019/UK_Bootcamp
vinayak2019/chemistry_automation
The files used for the computational chemistry jobs automation with python workshop. Uses mongodb, fireworks and pyscf.
vinayak2019/hackathon
The UKISU team repo
vinayak2019/DIG
A library for graph deep learning research
vinayak2019/gromacs_automation
This repo contains files required for automation of gromacs for organic small molecules
vinayak2019/ocelot_api
vinayak2019/organic_chem
Computational Chemistry tools for organic chemistry class
vinayak2019/Parsing_Files
This repository contains code for Parsing files