Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration

arXiv:2606.09520v1 Announce Type: cross Abstract: Can a general-purpose large language model design molecules with the precision of a seasoned chemist? Current LLM-based frameworks answer this question with scalar feedback loops-generate, score, reject-that amount to informed trial-and-error. Here we show that replacing a single number with the full physicochemical rationale from first-principles calculations transforms the LLM from a stochastic sampler into a causal reasoner. Our system couples retrieval-augmented generation with a self-reflection module that feeds orbital energies, atomic ch

Source: arXiv cs.AI — read the full report at the original publisher.

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