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Add benchmarks#491

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Hrovatin wants to merge 31 commits intomainemdgroup/baybe:mainfrom feature/benchmark_casesemdgroup/baybe:feature/benchmark_casesCopy head branch name to clipboard

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Commits on Mar 12, 2025

• Add direct arylation benchmark for TL with temperature as a task

  

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• Update changelog

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• remove random seed that was set in the paper as it is redundant with the benchmark

  

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• Benchmark for transfer learning on arylhalides with dissimilar susbstances as tasks

  

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• Transfer learning benchmark with inverted Hartmann functions as tasks

  

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• Add non-transfer learning campaign and transfer learning campaign without source data

  

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• Transfer learning benchmark with noisy Michalewicz functions as tasks

  

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• Transfer learning benchmark with noisy Easom functions as tasks.

  

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• Move data to benchmark folder

  

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• restructure benchmark data access

  

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• Make data paths general

  

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• Use csv instead of xlsx

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• Reset benchmark parameters for lower runtime

  

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• Add benchmarks to list to be run

  

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• Further adapt benchmark paraneters to reduce runtime

  

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• Further reduce initial data size to speed up benchmark

  

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• Increase number of benchmark repetitions

  

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• Remove unnecessary file for ArylHalides

  

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• Replace os path parsing with pathlib

  

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• Update benchmarks/domains/arylhalides_tl_substance.py

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• Correct formatting and typing

  

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• Improve naming

  

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• Fix path to data

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• Rename data for ArylHalides example

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• Simplify path retrieval for data

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• Rework of aryl_halides benchmark

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• Add benchmark to github action

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• Fix name of benchmark

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• Delete unnecessary content of init

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Commits on Mar 13, 2025

• Increase simulation parameters

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• Add second aryl halides TL benchmark

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