# Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach

## TL;DR

This paper introduces new methods to predict chemical properties of quinone derivatives using information-theoretic approaches and machine learning.

## Contribution

The study proposes and compares two novel protocols, DL(ITA) and QML(ITA), for predicting redox potentials and Hammett parameters.

## Key findings

- The QML(ITA) model outperforms the DL(ITA) approach in predicting redox potentials and Hammett parameters.
- The DL(ITA) model is transferable and can be applied to both quinone and non-quinone systems.
- The QML(ITA) method is suitable for implementation on real quantum hardware.

## Abstract

Accurately and efficiently predicting redox potentials and Hammett constants using simple density-based functions derived from information-theoretic approach (ITA) quantities remains an unresolved challenge. In this work, we employ two recently proposed protocols, DL(ITA) (deep learning) and QML(ITA) (quantum machine learning), to a broad range of quinone derivatives with available experimental data. The molecular electrostatic potential (MEP) at the nucleus of the acidic atom and the sum of valence natural atomic orbital (NAO) energies are used within a linear regression (LR) framework to assess the first redox potentials and Hammett parameters of these quinone derivatives. The DL(ITA) protocol enables the construction of a transferable model trained on quinone derivatives that can be applied to both quinone and non-quinone systems. Interestingly, the QML(ITA) model exhibits superior performance compared to the DL(ITA) approach. Moreover, the structure of the QML(ITA) method suggests that it may be readily implemented on real quantum hardware in the near future.