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Evidence-Grounded Agentic Formulation Development in an Autonomous Laboratory

arXiv机器学习 2026-09-17 01:31 2 阅读 查看原文

Self-emulsifying drug delivery systems (SEDDS) can improve the oral bioavailability of poorly soluble drugs, but identifying high-performing formulations remains experimentally intensive.

We present Andromeda 2, an agentic system that reasons over structured in-house experimental evidence and invokes computational and experimental tools to design and execute successive formulation batches.

Using a miniaturized automated laboratory at a matched budget, we benchmark it against Andromeda 1, a probabilistic optimization model deployed across dozens of live development projects, and a wet-lab design-of-experiments (DoE) campaign.

Paclitaxel Results

For paclitaxel, Andromeda 2 achieved a 50% high-performance hit rate versus 17% for Andromeda 1 and 2% for DoE, and identified 12 formulations meeting all four target product profile (TPP) objectives versus 6 and 0, respectively.

Median $AUC_{10-240}$ was 70.1, 12.0, and 3.5 mg$\cdot$min/mL, while maximum AUC was comparable between Andromeda 2 and Andromeda 1.

A selected full-TPP formulation achieved an apparent effective paclitaxel loading of $19 \pm 5\%$ w/w at the first FaSSIF measurement, approximately 3.3-fold higher than the 5.7% w/w loading reported for a published paclitaxel S-SEDDS.

Controlled Ablation

A controlled ablation showed that access to structured in-house experimental evidence increased mean AUC by 34%.