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Surrogate modeling: GP/RF interpolation from results table #82

@jc-macdonald

Description

@jc-macdonald

Problem

After running a grid, users may want to interpolate between evaluated points to predict observables at untested configurations without running the expensive simulator.

Proposed

  • fit_surrogate(results: ResultsTable, method="gp") → SurrogateModel
  • Methods: Gaussian process (scikit-learn), random forest
  • SurrogateModel.predict(config) → dict[str, float]
  • SurrogateModel.uncertainty(config) → dict[str, float] (GP only)
  • Could feed into run_adaptive as a cheap evaluator for multi-fidelity (Multi-fidelity support: cheap surrogate then expensive model #78)

Notes

Low priority. Ties into multi-fidelity support. Likely lives in an optional extra (trade-study[surrogate]).

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