Molecular LLM Agents: From Architectural Design to Scientific Autonomy
Molecular science represents an important frontier for LLM-based agents. Unlike general agents that mainly operate over natural language, code, or web environments, molecular LLM agents must perceive, reason about, and act upon chemical objects across symbolic strings, molecular graphs, 3D conformations, spectra, simulations, and wet-lab measurements. Their capabilities depend on chemically faithful molecular perception, an LLM-centered agent framework, domain-specific tool grounding, and computational or experimental feedback, in addition to planning and tool use. This work develops a conceptual framework for molecular LLM agents from two complementary perspectives. First, we introduce a...
| Authors | Jiatong Li, Wengyu Zhang, Weida Wang et al. |
|---|---|
| Primary category | cs.CL |
| Published | 24 August 2026 |
| Last updated at source | 25 August 2026 |
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