Francesco Calcagno

7PUBLICATIONS
17CO-AUTHORS
Biomolecular modelling and designSemi- and unsupervised learningEvolutionary computationElectrochemical energy storage and conversionComputational chemistry
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Publications (7)

|Jul 23, 2026
The quantum ensemble variational optimization algorithm: Applications to molecular inverse design.

|Mar 16, 2026
Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning.

Francesco Calcagno, Luca Serfilippi, Giorgio Franceschelli

|Feb 03, 2026
QO-BRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design.

Yue Yu, Francesco Calcagno, Haote Li

|Dec 12, 2025
Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations.

Salvatore Sorrentino, Alessandro Gussoni, Francesco Calcagno

|Apr 14, 2025
Advancing CO2 Conversion with Cu-LDHs: A Review of Computational and Experimental Studies.

Fabio Loprete, Eleonora Tosi Brandi, Francesco Calcagno

|Mar 21, 2024
Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMM.

Francesco Calcagno, Boris Maryasin, Marco Garavelli

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Frequent Collaborators

5 joint publications

Ivan Rivalta

4 joint publications

Marco Garavelli

2 joint publications

Davide Avagliano

2 joint publications

Victor S Batista