
Can an AI Agent Run Your Mass Spec Pipeline? Benchmarking the PyOpenMS Skill
A reproducible 250-run study of feature detection, adduct grouping, quantification, and identification, run by an AI agent with and without the pyOpenMS skill.
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Explore tutorials, product updates, and insights on AI-powered research automation from the K-Dense team.
Showing 4 posts tagged "Scientific Agent Skills".

A reproducible 250-run study of feature detection, adduct grouping, quantification, and identification, run by an AI agent with and without the pyOpenMS skill.

A reproducible study of pKa, logD, tautomers, ADME, and docking run by an AI agent with the Rowan skill, measured against RDKit and experimental ground truth.

Exa is now integrated into K-Dense's Scientific Agent Skills library, bringing neural web search and URL extraction to AI-driven scientific research.

The optimize-for-gpu skill rewrites CPU-bound Python for NVIDIA GPUs across 12 libraries in data science, ML, and simulation, with 58x average speedup.