MolDesignBench: Evaluating LLM-based Agent for Scenario-grounded Molecular Design
Real-world molecular design remains challenging for large language model (LLM)-based agents. It requires them to interpret design contexts, satisfy multiple constraints, identify infeasible specifications, and reason over multi-step tool outputs. Existing benchmarks do not capture this complexity, focusing instead on e...
Yongjun Jeong, Hanbum Ko, Yejun Kim et al.
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