Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential.

ABSTRACT

Exclusively prioritizing the precision of energy prediction frequently proves inadequate in satisfying multifaceted requirements. A heightened focus is warranted on assessing the rationality of potential energy curves predicted by machine learning-based force fields (MLFFs), alongside evaluating the pragmatic utility of these MLFFs. This study introduces SWANI, an optimized neural network potential stemming from the ANI framework. Through the incorporation of supplementary physical constraints, SWANI aligns more cohesively with chemical expectations, yielding rational potential energy profiles. It also exhibits superior predictive precision compared with that of the ANI model. Additionally, a comprehensive comparison is conducted between SWANI and a prominent graph neural network-based model. The findings indicate that SWANI outperforms the latter, particularly for molecules exceeding the dimensions of the training set. This outcome underscores SWANI's exceptional capacity for generalization and its proficiency in handling larger molecular systems.