Dataset of The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design v2

Name: Dataset of The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design v2
Keywords: inverse design, quantum computing, QEVO

Calcagno, Francesco ; Cabral, Delmar G.A. ; Rivalta, Ivan ; Batista, Victor S. (2026) Dataset of The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design v2. University of Bologna. DOI 10.6092/unibo/amsacta/8972. [Dataset]

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Abstract

The present dataset contains simulation input and output files of the Quantum Ensemble Variational Optimization (QEVO) algorithm applied to molecular inverse design problems, such as optimization of solubility and drug-likeliness. This version mainly differs from the first version for the addition of the “explicit_docking”.

Abstract

Document type

Dataset

Creators

Creators	ORCID	Affiliation
Calcagno, Francesco	0000-0002-0986-4425	Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy
Cabral, Delmar G.A.	0009-0001-1195-5529	Department of Chemistry, Yale University, New Haven 06520, CT, U.S.A.
Rivalta, Ivan	0000-0002-1208-602X	Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy
Batista, Victor S.	0000-0002-3262-1237	Department of Chemistry, Yale University, New Haven 06520, CT, U.S.A.; Yale Quantum Institute, Yale University, New Haven 06511, CT, U.S.A.

Keywords

inverse design, quantum computing, QEVO

Subjects

Area 03 - Scienze chimiche > CHIM/02 Chimica fisica

DOI

10.6092/unibo/amsacta/8972

Contributors

Name

ORCID

Type

Affiliation

Calcagno, Francesco

0000-0002-0986-4425

Contact person

Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy

Rivalta, Ivan

0000-0002-1208-602X

Contact person

Batista, Victor S.

0000-0002-3262-1237

Contact person

Department of Chemistry, Yale University, New Haven 06520, CT, U.S.A.; Yale Quantum Institute, Yale University, New Haven 06511, CT, U.S.A.

Deposit date

06 Jul 2026 12:07

Last modified

06 Jul 2026 13:55

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