Assessing the Effectiveness of Neural Networks and Molecular Dynamics Simulations in Predicting Viscosity of Small Organic Molecules.

Abstract

Viscosity is a crucial material property that influences a wide range of applications, including three-dimensional (3D) printing, lubricants, and solvents. However, experimental approaches to measuring viscosity face challenges such as handling multiple samples, high costs, and limited compound availability. To address these limitations, we have developed computational models for viscosity prediction of small organic molecules, utilizing machine learning (ML) and nonequilibrium molecular dynamics (NEMD) simulations. Our ML framework, which includes feed-forward neural networks (FNN) and physics-informed neural networks (PINN), is based on the largest data set of small molecule viscosities compiled from the literature. The PINN model, in particular, incorporates temperature dependence through a four-parameter model, allowing for the direct prediction of continuous temperature-dependent viscosity curves. The ML models demonstrate exceptional prediction accuracy for the viscosity of various organic compounds across a wide range of temperatures. External validation of our models further confirms that the ML prediction models outperform the NEMD approach in predicting viscosity across a diverse range of organic molecules and temperatures. This highlights the potential of ML models to overcome limitations in traditional MD simulations, which often struggle with accuracy for specific molecules or temperature ranges. Our further feature importance analysis revealed a strong correlation between molecular structure and viscosity. We emphasize the key role of substructures in determining viscosity, offering deeper molecular insights for material design with tailored viscosity.