Quantum Coffee | From Quantum Simulation to Self-Driving Discovery: Scientific Agents for Computational Chemistry

Artificial intelligence is opening new possibilities for the automation and integration of computational chemistry workflows. In this talk, I will present work carried out at the Matter Lab on scientific agents capable of connecting chemical reasoning with numerical simulation and specialized computational tools. I will discuss how El Agente Cuántico was used as a multi-agent system to coordinate different quantum-simulation tools and translate high-level scientific questions into executable workflows for the quantum simulation of coupled spin systems. Recent advances in automated reaction-mechanism discovery and the treatment of multireference electronic-structure problems will provide a broader perspective on how such tools can be integrated into increasingly autonomous, self-driving discovery workflows.