Exercises from the Understanding Molecular Simulation Book by Frenkel and Smit

Multi-Objective Bayesian Optimization for Alloy Development

Graph Neural Network Library for Materials Science

A framework for Bayesian model selection (BMS) and Bayesian model Averaging (BMA).

Machine learning code for High Entropy Alloy

A deep learning approach to XRD data analysis

code repo for the uncertainty quantification paper

Twitter sentiment analysis project as part of the Springboard capstone.

A personal project to understand and implement basic data science algorithms

A repository for all the codes used to generate the bimetallic alloy dataset and to implement delta learning method

particle swarm optimizer in python

Machine learning utilities