Data and Code for: AI-Driven Predictive and Inverse Design Framework for Defect Engineering in Hexagonal Boron Nitride Monolayers

This repository contains the dataset and code associated with the paper "AI-Driven Predictive and Inverse Design Framework for Defect Engineering in Hexagonal Boron Nitride Monolayers", Materials & Design. It includes MD simulation results for single-defect and mixed-defect h-BN configurations, CNN training scripts, transfer learning scripts, Bayesian optimization inverse design code, and pre-trained model weights. Code is also available at: https://github.com/AM1310/CNN-Transfer-Learning-hBN-Inverse-Design