2 papers
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…
physics.chem-ph2025
Quantum Chemistry Driven Molecular Inverse Design with Data-free Reinforcement Learning
Francesco Calcagno, Luca Serfilippi, Giorgio Franceschelli +3
The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules…