# La Agente 'Optima: Towards Agentic Self-Driving Laboratories

arXiv: https://arxiv.org/abs/2609.04564 · HTML: https://mlsanity.com/paper/2609.04564/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Placed in Large language models for driving, one of 9 directions in End-to-end autonomous driving.
- Builds on 12 of its 71 references that are in the map.
- First posted on arXiv 3 Sep 2026.

## Placed in

- End-to-end autonomous driving / [Large language models for driving](https://mlsanity.com/driving/large-language-models-for-driving/)
- LLM agents and tool use / [Web, search, and research agents](https://mlsanity.com/agents/web-search-and-research-agents/)

## Builds on (most cited first, 12 of 12)

- [A Tutorial on Bayesian Optimization](https://mlsanity.com/paper/1807.02811/) (2018)
- [Evaluating Large Language Models in Scientific Discovery](https://mlsanity.com/paper/2512.15567/) (2025)
- [BoTorch: A Framework for Efficient Monte-Carlo Bayesian Optimization](https://mlsanity.com/paper/1910.06403/) (2019)
- [DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation](https://mlsanity.com/paper/2507.14267/) (2025)
- [LLMs for Bayesian Optimization in Scientific Domains: Are We There Yet?](https://mlsanity.com/paper/2509.21403/) (2025)
- [Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations](https://mlsanity.com/paper/2505.08195/) (2025)
- [El Agente Quntur: A research collaborator agent for quantum chemistry](https://mlsanity.com/paper/2602.04850/) (2026)
- [BoFire: Bayesian Optimization Framework Intended for Real Experiments](https://mlsanity.com/paper/2408.05040/) (2024)
- [Agentic Bayesian Optimization through Surrogate-Augmented Autoresearch](https://mlsanity.com/paper/2608.00316/) (2026)
- [El Agente Estructural: An Artificially Intelligent Molecular Editor](https://mlsanity.com/paper/2602.04849/) (2026)
- [El Agente Gr'afico: A Semantic Execution Runtime for Scientific Agents](https://mlsanity.com/paper/2602.17902/) (2026)
- [Pre-trained knowledge elevates large language models beyond traditional chemical reaction optimizers](https://mlsanity.com/paper/2509.00103/) (2025)

## Built on by (most cited first, 1 of 1)

- [Autonomous Science Bench: Evaluating AI Agents for Autonomous Scientific Discovery](https://mlsanity.com/paper/2610.18449/) (2026)

## Abstract (arXiv)

Self-driving laboratories (SDLs) combine automated experimentation with adaptive decision-making to accelerate scientific discovery. Their operation nevertheless often depends on human specialists who translate scientific objectives into executable closed-loop campaigns. Specialists adjust them as data and operating conditions change. Here, we present La Agente 'Optima, an agentic framework that constructs and supervises Bayesian optimization campaigns across computational and experimental systems while maintaining a persistent optimization state. By separating large language model (LLM) reasoning from executed campaigns, 'Optima runs repetitive optimization loops consistently, returns control to the agent only when progress requires interpretation or campaign revision, and keeps every decision auditable. We evaluate 'Optima across ablation studies, five digital discovery tasks, and two physical platforms. Throughout, 'Optima maintained executable campaigns as both the scientific problem and execution environment evolved. In a closed-loop contact angle optimization campaign, 'Optima identified and corrected a mid-run measurement failure, bringing the contact angle from 71.4 to 67.8 degrees, just above the 64-66 degree range. From this result, 'Optima correctly inferred that the target was likely unattainable with the available reagents and recommended changing the formulation. In a five-day multi-objective flow-chemistry campaign, 'Optima increased the yield from 30% to 59% over 23 experiments. Despite substantial inference costs, it cost less and used substantially less starting material than a human-directed campaign, while selecting a more mass-efficient operating point. These results show that LLM-based agents can make rigorous, long-running optimization campaigns accessible to domain scientists without specialist setup, expanding the scope of SDLs.