nexadrug

NexaDrug: AI-powered Drug Discovery Assistance

This repository contains a machine learning model designed to predict molecular properties like molecular weight and polar surface area from chemical compound data.

📦 Files

🚀 How to Use

import torch
import joblib
import pandas as pd
from model import DrugPredictionModel  # Your PyTorch model class

# Load scaler
scaler = joblib.load("scaler.pkl")

# Load model
model = DrugPredictionModel(input_size=11, output_size=2)
model.load_state_dict(torch.load("drug_prediction_model.pt"))
model.eval()

# Prepare new input
new_data = pd.DataFrame({...})  # input feature values
new_data_scaled = scaler.transform(new_data)

# Convert to tensor and predict
input_tensor = torch.tensor(new_data_scaled, dtype=torch.float32)
pred = model(input_tensor).detach().numpy()