# Bond Energies from a Diatomics-in-Molecules Neural Network

## TL;DR

This paper introduces a neural network model that predicts molecular energies as sums of bond energies, providing both accurate energy predictions and chemical insights into bond strengths based on molecular environment.

## Contribution

The work presents a neural network that predicts bond energies from total molecular energies, offering interpretability and scalability for large molecules, aligning with chemical intuition.

## Key findings

- Achieves a MAE of 0.94 kcal/mol on GDB9 dataset
- Predicts relative bond strengths consistent with experimental trends
- Learns heuristic bond strength trends similar to expert chemists

## Abstract

Neural networks are being used to make new types of empirical chemical models as inexpensive as force fields, but with accuracy close to the ab-initio methods used to build them. Besides modeling potential energy surfaces, neural-nets can provide qualitative insights and make qualitative chemical trends quantitatively predictable. In this work we present a neural-network that predicts the energies of molecules as a sum of bond energies. The network learns the total energies of the popular GDB9 dataset to a competitive MAE of 0.94 kcal/mol. The method is naturally linearly scaling, and applicable to molecules of nanoscopic size. More importantly it gives chemical insight into the relative strengths of bonds as a function of their molecular environment, despite only being trained on total energy information. We show that the network makes predictions of relative bond strengths in good agreement with measured trends and human predictions. We show that DIM-NN learns the same heuristic trends in relative bond strength developed by expert synthetic chemists, and ab-initio bond order measures such as NBO analysis.