Reinforcement Learning for Chemical Ordering in Alloy Nanoparticles

ArXi:2511.12260v2 Announce Type: replace-cross We approach the search for optimal element ordering in bimetallic alloy nanoparticles (NPs) as a reinforcement learning (RL) problem and have built an RL agent that learns to perform such global optimization using the geometric graph representation of the NPs. To nstrate the effectiveness, we train an RL agent to perform composition-conserving atomic swap actions on the icosahedral nanoparticle structure. Trained once on randomized $Ag_{X}Au_{309-X}$ compositions and orderings, the agent discovers previously established ground state structure.