Orchestrating Tool Ecosystem of Drug Discovery with Intention-Aware LLM Agents
We introduce GenieAgent, a drug discovery agent that integrates a wide range of molecule design models and bridges the user intentions to concrete actions by navigating the large skill ecosystem. We also propose an evaluation framework simulating drug discovery conversations, based on real-world experiments. A large-scale assessment, validated by expert annotations, demonstrates that GenieAgent reliably meets the majority of molecular engineers' needs with high scientific accuracy and robustness.
Apr 15, 2025