LLM molecular design framework uses self-reflection on full physicochemical data from first-principles calculations to achieve low deviation on HOMO-LUMO gaps and generalize to other properties.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration
LLM molecular design framework uses self-reflection on full physicochemical data from first-principles calculations to achieve low deviation on HOMO-LUMO gaps and generalize to other properties.