SuperMetal: a generative AI framework for rapid and precise metal ion location prediction in proteins
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Metal ions, as abundant and vital cofactors in numerous proteins, are crucial for enzymatic activities and protein interactions. Given their pivotal role and catalytic efficiency, accurately and efficiently identifying metal-binding sites is fundamental to elucidating their biological functions and has significant implications for protein engineering and drug discovery. To address this challenge, we present SuperMetal, a generative AI framework that leverages a score-based diffusion model coupled with a confidence model to predict metal-binding sites in proteins with high precision and efficiency. Using zinc ions as an example, SuperMetal outperforms existing state-of-the-art models, achieving a precision of 94 % and coverage of 90 %, with zinc ions localization within 0.52 ± 0.55 Å of experimentally determined positions, thus marking a substantial advance in metal-binding site prediction. Furthermore, SuperMetal demonstrates rapid prediction capabilities (under 10 s for proteins with $$\sim$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mo>∼</mml:mo> </mml:math> 2000 residues) and remains minimally affected by increases in protein size. Notably, SuperMetal does not require prior knowledge of the number of metal ions—unlike AlphaFold 3, which depends on this information. Additionally, SuperMetal can be readily adapted to other metal ions or repurposed as a probe framework to identify other types of binding sites, such as protein-binding pockets. Scientific contribution SuperMetal introduces a diffusion-based, SE(3)-equivariant generative model that places metal ions in proteins with 94 % precision, 90 % coverage, and sub-ångström (0.52 Å) accuracy in under 10 s, surpassing current methods and accelerating metal-aware protein engineering and drug discovery.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it