TRACE: Transition-Aware Residual Control for Multi-Objective Materials Discovery

Abstract

arXiv:2608.23631v1 Announce Type: new Abstract: Multi-objective materials discovery with LLM agents is often limited not only by how many candidates can be proposed, but by how effectively each costly property evaluation informs the next search step. Existing agents mainly store evaluated candidates and their scores, so they know which materials succeeded but not which executable edits caused useful property changes. This makes local refinement difficult when objectives compete and an edit that