Replaces traditional force-field based conformer search methods like ETKDG. Utilizes score-based generative modeling on the torsional manifold to rapidly generate high-quality molecular ensembles.
Tech Stack
PythonChemistry & Materials
Why torsional-diffusion?
• Superior sampling accuracy
• Fast inference on GPUs
• NeurIPS-validated architecture
Limitations
• Requires GPU hardware
• Complex ML environment setup
• Limited to small/medium molecules
2/16/2026
Last Update
46
Forks
11
Issues
MIT
License
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