Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

11 January 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Inverse molecular design allows optimization of molecules in chemical space and is promising for accelerating the development of functional molecules and materials. To design realistic molecules, it is necessary to consider geometric stability during optimization. In this work, we introduce an inverse design method that optimizes molecular properties by changing the chemical composition in the equilibrium geometry. The optimization algorithm of our recently developed molecular design method has been modified to allow molecular design for general properties at a small computational cost. The proposed method is applicable to large chemical space based on quantum alchemy without empirical data. We demonstrate the applicability of the present method in the optimization of the electric dipole moment and atomization energy in chemical spaces for (BF, CO), (N2, CO), and BN-doped benzene derivatives. Moreover, we also investigate and discuss the applicability of quantum alchemy to the electric dipole moment.


Chemical Space
Inverse Molecular Design
Quantum Alchemy

Supplementary materials

Supporting Information for "Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach"
Interpolated chemical space and corresponding properties; design details; calculation methods and results of the electric dipole moment in APDFT; full citations of the references of PySCF, ASE, and Gaussian 16.


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