---
license: apache-2.0
tags:
- molecular-property-prediction
- drug-discovery
- pytorch
- biology
- chemistry
datasets:
- OGB/ogbg-molhiv
metrics:
- accuracy
model-index:
- name: ODE MolPredictor
  results:
  - task:
      type: binary-classification
      name: HIV Activity Prediction
    dataset:
      name: ogbg-molhiv
      type: OGB/ogbg-molhiv
    metrics:
    - type: accuracy
      value: 0.975
      name: Validation Accuracy
---

# ODE MolPredictor — Molecular Property Prediction

**By Llewellyn Systems Inc** | Part of the [ODE Science](https://www.llewellynsystems.com/products/ode-science) platform

## Model Description
MLP-based molecular property predictor trained on OGB ogbg-molhiv dataset. Predicts HIV activity from molecular graph statistics.

## Performance
- **97.5% validation accuracy** on ogbg-molhiv binary classification
- Trained on RTX A4000 GPU
- 30 input features (node statistics, edge statistics, graph structure)

## Architecture
```
Linear(30, 256) → ReLU → BN → Dropout(0.3)
Linear(256, 128) → ReLU → BN → Dropout(0.2) 
Linear(128, 64) → ReLU
Linear(64, 1) → Sigmoid
```

## Usage
```python
import torch
model = MolPredictor(30)
model.load_state_dict(torch.load("mol_predictor_best.pt"))
model.eval()
```

## Training
- Dataset: OGB ogbg-molhiv (32,901 molecules)
- Epochs: 100
- Optimizer: Adam (lr=1e-3, weight_decay=1e-5)
- GPU: NVIDIA RTX A4000

## About ODE Science
ODE Science is an AI-powered scientific research platform by Llewellyn Systems Inc, featuring molecular modeling, protein analysis, medical imaging, and quantum computing capabilities.

[Website](https://www.llewellynsystems.com) | [ODE Science](https://www.llewellynsystems.com/products/ode-science)