most citedQuantum Chemistry Driven Molecular Inverse Design with Data-free Reinforcement Learning

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quant-ph2025

The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design

Francesco Calcagno, Delmar G. A. Cabral, Ivan Rivalta +1

Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computationa…