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ode-molecular-predictor
LlewellynSystemsInc/ode-molecular-predictor
ode-molecular-predictor is a machine learning model from LlewellynSystemsInc. Use it for the machine learning task on the model card, and read the license before you ship it in a product. The card lists the license as apache-2.0.
By Llewellyn Systems Inc | Part of the ODE Science platform
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Updated Apr 25, 2026
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At a glance
- License
- apache-2.0
- Access
- Public
- Created
- Apr 25, 2026
- Updated
- Apr 25, 2026
- SHA
- ca69a275
Datasets
Model card
From the Hugging Face model README
ODE MolPredictor — Molecular Property Prediction
By Llewellyn Systems Inc | Part of the 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
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.
- License
- apache-2.0
- Created
- Apr 25, 2026
- Updated
- Apr 25, 2026