3 papers
cs.RO2026
MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation
Kourosh Darvish, Arjun Sohal, Abhijoy Mandal +20
Accelerated materials discovery is critical for addressing global challenges. However, developing new laboratory workflows relies heavily on real-world experimental trials, and thi…
cs.AI2025
El Agente: An Autonomous Agent for Quantum Chemistry
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary +13
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and cha…
cs.LG2024
Ranking over Regression for Bayesian Optimization and Molecule Selection
Gary Tom, Stanley Lo, Samantha Corapi +2
Bayesian optimization (BO) has become an indispensable tool for autonomous decision-making across diverse applications from autonomous vehicle control to accelerated drug and mater…