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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.19677 |
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| _version_ | 1866914580366622720 |
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| author | Li, Hao Du, Lifu Hameed, Nurul Authai, Shemonti Saha Stefanovic, Zlata Xu, Chenjie |
| author_facet | Li, Hao Du, Lifu Hameed, Nurul Authai, Shemonti Saha Stefanovic, Zlata Xu, Chenjie |
| contents | Cryomicroneedles offer a route to minimally invasive intradermal delivery of living cells, but their cryogenic formulations must reconcile cell protection with constraints on toxicity and device fabrication. Here we report an AI-assisted, closed-loop workflow for cryomicroneedle cryoprotectant discovery that combines literature curation, Gaussian-process surrogate modelling, Bayesian optimization, and sequential wet-lab validation. A curated dataset of 198 mesenchymal stem-cell cryopreservation formulations from 42 studies was converted into 21 ingredient features and used to train an uncertainty-aware literature prior. This model captured moderate structure in the literature data but failed prospectively, motivating iterative wet-lab correction. Across ten validation iterations and 106 wet-lab observations, the model progressively adapted to cryomicroneedle-specific outcomes: batch RMSE decreased from 41.21 to 6.86 percentage points, later-stage rank correlations became consistently positive, and the cumulative wet-lab predicted-versus-measured summary reached $R^2 = 0.942$. The best validated formulation achieved 95.15\% post-thaw viability with low DMSO, ectoin, ethylene glycol, and fetal bovine serum. However, high viability alone did not ensure intact cryomicroneedle formation, highlighting the need for future multi-objective optimization. These results demonstrate that agent-assisted computational infrastructure can make data-efficient formulation discovery more accessible to labs with minimal data expertise in-house. Project code is available at https://github.com/baitmeister/ML-for-CryoMN. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_19677 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Agentic Discovery of Cryomicroneedle Formulations Li, Hao Du, Lifu Hameed, Nurul Authai, Shemonti Saha Stefanovic, Zlata Xu, Chenjie Machine Learning Quantitative Methods Cryomicroneedles offer a route to minimally invasive intradermal delivery of living cells, but their cryogenic formulations must reconcile cell protection with constraints on toxicity and device fabrication. Here we report an AI-assisted, closed-loop workflow for cryomicroneedle cryoprotectant discovery that combines literature curation, Gaussian-process surrogate modelling, Bayesian optimization, and sequential wet-lab validation. A curated dataset of 198 mesenchymal stem-cell cryopreservation formulations from 42 studies was converted into 21 ingredient features and used to train an uncertainty-aware literature prior. This model captured moderate structure in the literature data but failed prospectively, motivating iterative wet-lab correction. Across ten validation iterations and 106 wet-lab observations, the model progressively adapted to cryomicroneedle-specific outcomes: batch RMSE decreased from 41.21 to 6.86 percentage points, later-stage rank correlations became consistently positive, and the cumulative wet-lab predicted-versus-measured summary reached $R^2 = 0.942$. The best validated formulation achieved 95.15\% post-thaw viability with low DMSO, ectoin, ethylene glycol, and fetal bovine serum. However, high viability alone did not ensure intact cryomicroneedle formation, highlighting the need for future multi-objective optimization. These results demonstrate that agent-assisted computational infrastructure can make data-efficient formulation discovery more accessible to labs with minimal data expertise in-house. Project code is available at https://github.com/baitmeister/ML-for-CryoMN. |
| title | Agentic Discovery of Cryomicroneedle Formulations |
| topic | Machine Learning Quantitative Methods |
| url | https://arxiv.org/abs/2605.19677 |