2 papers
cs.AI2025
GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho +4
Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits Integrated Computat…
physics.chem-ph2025
Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability
João Marcos T. Palheta, João Marcos T. Palheta, Octavio Rodrigues Filho +9
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we com…