physics.chem-ph · 2026-06-09 · No. 18
Chemical Physics, 2026-06-09.
1 new papers in physics.chem-ph. Titles, authors,
abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →
01 — The papers
1 entries-
01
Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration
Junyi Gong, Zijie Qiu, Ben Zhong Tang
physics.chem-ph · cs.AI
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...
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