2 papers
cs.CE2026
Closed-Loop Molecular Design with Calibrated Deference
Newman Cheng, Gordon Broadbent, Jason Dong +11
We present Cognitive Loop via In-Situ Optimization (CLIO), an agent that couples a continuously-updated belief-state graph with a recursive plan-then-act loop. The result is a reas…
physics.chem-ph2025
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…