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

Calcagno, Francesco ; Cabral, Delmar G.A. ; Rivalta, Ivan ; Batista, Victor S. (2025) Dataset of The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design. University of Bologna. DOI 10.6092/unibo/amsacta/8559. [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 design.

Abstract

Document type

Dataset

Creators

Creators	Affiliation	ORCID
Calcagno, Francesco	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	0000-0002-0986-4425
Cabral, Delmar G.A.	Department of Chemistry, Yale University, New Haven 06520, CT, U.S.A.	0009-0001-1195-5529
Rivalta, Ivan	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	0000-0002-1208-602X
Batista, Victor S.	Department of Chemistry, Yale University, New Haven 06520, CT, U.S.A.; Yale Quantum Institute, Yale University, New Haven 06511, CT, U.S.A.	0000-0002-3262-1237

Keywords

inverse design, quantum computing, QEVO

Subjects

Area 03 - Scienze chimiche > CHIM/02 Chimica fisica

DOI

10.6092/unibo/amsacta/8559

Contributors

Name

Affiliation

ORCID

Type

Calcagno, Francesco

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

0000-0002-0986-4425

Contact person

Rivalta, Ivan

0000-0002-1208-602X

Contact person

Batista, Victor S.

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

0000-0002-3262-1237

Contact person

Deposit date

22 Oct 2025 07:37

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