Digital Surfactant

TL;DR

This paper compares graph diffusion and transformer models for designing non-ionic surfactants, demonstrating their ability to generate molecules with desired properties validated by molecular dynamics simulations.

Contribution

It evaluates and contrasts the generative capabilities of two advanced models for surfactant design, incorporating multi-property optimization and validation techniques.

Findings

Graph diffusion model produces diverse molecules.

Transformer model better satisfies input property constraints.

Generated molecules' properties align with simulation results.

Abstract

Surfactants play an important role in determining the cleaning performance and stability of detergents. However, the design of new surfactants using traditional methods is often time-consuming, complex, and largely based on trial and error. Recent studies have incorporated data-driven and computational approaches to generate new surfactants and predict properties of surfactants, but most of these approaches either optimize on a single property or train on a small number of surfactants. In this work, we investigate the generative capabilities of an existing graph diffusion based inverse design model and a transformer based molecule optimization model, for non-ionic surfactants. We train both models to generate non-ionic surfactants based on single- and multi-property values, predict the same properties o using trained property predictor models for generated molecules, and validate a few them using molecular dynamics simulations. Our results reveal that the inverse design model is better at generating a diverse set of molecules, while the transformer is better at generating molecules which satisfy input property constraints better. We also observe that molecules generated using single property condition, on average, satisfy the input property condition better when compared to molecules generated using multiple property conditions. From molecular dynamics simulations, we observe that the predicted properties of the selected molecules are close to the simulated results concluding that both methods are capable of generating surfactants that actually satisfy input property condtions.