Reverb/atlas-1-demo

Atlas 1: Molecular Property Prediction Demo

Interactive demo for Atlas 1, a state-of-the-art Geometric GNN that predicts molecular properties (HOMO energy) from 3D structures.

Features

• —🔬 2D Molecular Structures - Clean chemical diagrams
• —🌐 3D Interactive View - Rotatable molecules with proper atom colors
• —⚡ Real-time Predictions - Instant HOMO energy predictions
• —📊 Model Performance - RMSE: 0.109 eV, MAE: 0.061 eV, Pearson r: 0.994
• —🎨 Professional UI - Modern Gradio interface with examples

How to Use

1. 1.Enter a SMILES string (e.g., C1=CC=CC=C1 for benzene)
2. 2.Click "Predict HOMO Energy"
3. 3.View the 2D structure, 3D interactive molecule, and prediction results

Example Molecules

• —Methane: C
• —Benzene: C1=CC=CC=C1
• —Caffeine: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
• —Ethanol: CCO

Model Details

• —Architecture: CFConv + SE(3)-equivariant features
• —Parameters: 2.5M
• —Training: QM9 dataset (130k molecules)
• —Performance: 2.2× better than baseline

Links

• —Model: Reverb/atlas-1-molecular-property-prediction
• —GitHub: Atlas Project
• —Paper: Coming soon

Part of the Atlas Series: From properties to structures