La Agente Optima – orchestrated Bayesian optimization and active learning for accelerated in-silico compound discovery

Marcel Müller, Jiaru Bai, Willi Gottstein, Jan Gerit Brandenburg, Sissi Feng, Martin Fitzner, Sergio Pablo-García, Jesús Valdés Hernández, Ilya Yakavets, Yimu Zhao, Varinia Bernales, Alan Aspuru-Guzik

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: Bayesian optimization, active learning, agentic AI, closed-loop discovery, autonomous scientific workflows, electronic-structure calculations

TL;DR: La Agente Optima: An agentic AI framework that combines Bayesian optimization with autonomous orchestration of high-fidelity electronic-structure calculations and wet-lab experiments for closed-loop scientific discovery.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 228