AI RESEARCH
Agents on a Tree: Pathwise Coordination for Multi-Objective Molecular Optimization
arXiv CS.AI
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ArXi:2606.00008v1 Announce Type: new Multi-objective molecular optimization requires searching vast chemical spaces under conflicting objectives, where early design decisions strongly constrain downstream outcomes. Existing methods typically rely on a single policy or fixed scalarization, which limits their ability to represent diverse trade-offs and to explore multiple promising design trajectories. We propose ATOM, a multi-agent framework that formulates molecular optimization as a tree-structured search.