feat: add tautobase#658
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lwehrhan wants to merge 5 commits into
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ElliottKasoar
added
the
new benchmark
joehart2001
reviewed
Jul 9, 2026
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| Low: only single-point energies are evaluated, so tests run quickly even for the |
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cpu/gpu estimate? can be reasonbly vaguge e.g. minutes on gpu
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Hey @lwehrhan thanks for the pr! can you attach the data for us to upload please?
docs: https://ddmms.github.io/ml-peg/developer_guide/filter.html |
This was referenced Jul 9, 2026
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Summary
The tautobase is a dataset of 1,391 tautomer pairs of organic small molecules. The geometries were refined at xtb level of theory. QM single point energies (reference for this benchmark) were re-computed by InstaDeep in-house at ωB97M-D3(BJ)/def2-TZVPPD level of theory.
Linked issue
Resolves #641
Progress
Testing
New decorators/callbacks