Machine Learning Models for BMP-2 Peptide Configuration Prediction 📘 Overview

This repository contains the code used in the research paper “Machine learning models for predicting configuration of modified knuckle epitope peptides of BMP-2 protein using mesoscale simulation data.” It includes preprocessing scripts, feature-scaling code, ML model definitions, and analysis scripts for explainability (PDP, SHAP), enabling users to reproduce and extend the results