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Expand ZINC sample from 1k to 10k and regenerate gXTB predictions CI #24: Commit e509ad8 pushed by bobbypaton
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Update analysis: colour by category, rename Cawkwell input file CI #23: Commit 840cbe7 pushed by bobbypaton
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Rename plots/ to analysis/ and add README with embedded figures CI #22: Commit 299edac pushed by bobbypaton
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Remove benchmark text outputs CI #21: Commit b41713b pushed by bobbypaton
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Update benchmarks with gXTB, UMA, and RF results CI #20: Commit fc1c8cb pushed by bobbypaton
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Add UMA training results and examples directory CI #19: Commit 9d3cb95 pushed by bobbypaton
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Add model_training directory with README and updated params CI #18: Commit c5b7f8b pushed by bobbypaton
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Housekeeping: add CLAUDE.md, remove CODEBASE_ANALYSIS.md, update giti… CI #17: Commit d434b32 pushed by bobbypaton
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Add ATcT citation, graceful file-not-found errors, benchmark --xtb-th… CI #16: Commit 36cc3e0 pushed by bobbypaton
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Delete .cache_xtb_xtb_gxtb directory CI #15: Commit b96745c pushed by bobbypaton
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Delete .cache_xtb_uma directory CI #14: Commit 55ac7f0 pushed by bobbypaton
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Fix E501 line-too-long lint errors in CLI help strings CI #13: Commit a0f28fd pushed by bobbypaton
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Merge pull request #2 from bobbypaton/claude/analyze-codebase-improve… CI #12: Commit 3e4e4e2 pushed by bobbypaton
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Add codebase analysis: readability, testing, and CI improvements CI #11: Pull request #2 opened by bobbypaton
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Code quality pass: reduce duplication, fix docs, improve error messages CI #10: Commit 7c028f9 pushed by bobbypaton
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Add ZINC vs Cawkwell analysis, improve isomerization check, CLI enhan… CI #9: Commit cb9ac15 pushed by bobbypaton
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Merge pull request #1 from bobbypaton/elemental_expansion CI #8: Commit fcc5c1a pushed by bobbypaton
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Elemental expansion CI #7: Pull request #1 opened by bobbypaton
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Update benchmark tables for 313-molecule training set CI #6: Commit cd1205d pushed by bobbypaton
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Remove cyclopropenylidene from training data (313 molecules) CI #5: Commit 496f16f pushed by bobbypaton
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remove ATCT data and scripts CI #4: Commit 4dd8474 pushed by bobbypaton
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Fix all ruff lint errors CI #3: Commit ecf7bd2 pushed by bobbypaton
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deleted file: uma_benchmark_results.md CI #2: Commit 065dbbb pushed by bobbypaton
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Add GitHub Actions and CircleCI CI configuration CI #1: Commit 41966da pushed by bobbypaton
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