TRACE is a trajectory-aware LLM agent that treats molecular tool selection as sequential decision-making to achieve higher success rates and larger ADMET improvements than one-step baselines on optimization tasks.
Vishal Dey, Xiao Hu, and Xia Ning
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Molecular Lead Optimization via Agentic Tool Planning
TRACE is a trajectory-aware LLM agent that treats molecular tool selection as sequential decision-making to achieve higher success rates and larger ADMET improvements than one-step baselines on optimization tasks.