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.
🗂 Repository Structure
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├── Bayesian Optimization Random Forest.py
├── SHAP EtE.py
├── SHAP plots Rg.py
├── Input_sequences_z_scale.m
├── *.xlsx
└── …