Add AniSOAP PyTorch speedup benchmarks and documentation#86
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Tejas7007 wants to merge 1 commit intocersonsky-lab:mainfrom
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Add AniSOAP PyTorch speedup benchmarks and documentation#86Tejas7007 wants to merge 1 commit intocersonsky-lab:mainfrom
Tejas7007 wants to merge 1 commit intocersonsky-lab:mainfrom
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This PR adds the benchmark CSVs and figures used in my OSPO AniSOAP performance optimization project, along with a short documentation page summarizing the NumPy vs PyTorch speedups.
Changes included:
benchmarks/ospo_pytorch_speedups/containing:• timings.csv
• combined_from_metrics.csv
• benchmark figures from benzene, ellipsoid, and multi-species systems.
docs/performance_pytorch_speedups.mdsummarizing:• benchmark setup,
• systems tested,
• backends compared (NumPy CPU, PyTorch CPU, PyTorch MPS),
• and interpretation of the speedup results.
These benchmark results correspond directly to my OSPO presentation and Zenodo record and are included here as the first step toward integrating the PyTorch backend into the main AniSOAP repository.
Happy to adjust location, naming, or formatting of the benchmark files if needed.
📚 Documentation preview 📚: https://anisoap--86.org.readthedocs.build/en/86/