Machine learning approach for describing vibrational solvatochromism

Abstract

Machine learning is becoming a more and more versatile tool describing condensed matter systems. Here, we employ the feed-forward and the convolutional neural networks to describe the frequency shifts of the amide I mode vibration of N-methylacetamide (NMA) in water. For a given dataset of configurations of an NMA molecule solvated by water, we obtained comparable or improved results for describing vibrational solvatochromic frequency shift with the neural network approach, compared to the previously developed differential evolution algorithm approach. We compared the performance of the atom centered symmetry functions (ACSFs) and simple polynomial functions as descriptors for the solvated system and found that the polynomial function performs better than the ACSFs employed in the description of the amide I vibrational solvatochromism.