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University of Notre Dame 2 University of Connecticut ∗ Equal Contribution
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ProPlay allows agents to rehearse future actions using a structured procedure graph, leading to substantial improvements in self-evolution and environment understanding.
MDForge not only matches human expertise in molecular dynamics pipeline design but also uncovers a novel high-affinity binder, showcasing the potential of LLMs in scientific discovery.
LLMs exhibit substantial performance gaps in supramolecular chemistry, revealing critical areas for improvement in host-guest reasoning tasks.
