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bioRxiv · 10.64898/2026.08.19.745680

Thal-Kak: unifying biomolecular structure predictors reveals a sampling-selection gap

Bae, J.·Jo, S.·Kim, Y.·Kim, D.·Kim, K.·Park, S.·Myung, S.·Shin, H.·Kim, M. H.·Kang, M.·Baek, M.
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Abstract

Complementary all-atom structure predictors sample different solutions, but how to allocate a fixed sampling budget across them and select the best output remains unclear. Thal-Kak unifies five released predictors under shared upstream inputs and a common schema. Across FoldBench and CASP16, model mixing improves oracle sampling over single-model runs, but selection remains a bottleneck because confidence scores do not transfer across models and existing quality-assessment methods cannot resolve this gap.

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Bae, J., Jo, S., Kim, Y., Kim, D., Kim, K., Park, S., Myung, S., Shin, H., Kim, M. H., Kang, M., Baek, M.. 2026-08-24. Thal-Kak: unifying biomolecular structure predictors reveals a sampling-selection gap. https://doi.org/10.64898/2026.08.19.745680

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