Transfer Learning Approach to Multitarget Temperature-Dependent Reaction Rate Prediction.

Abstract

Accurate prediction of temperature-dependent reaction rate constants of organic compounds is of great importance to both atmospheric chemistry and combustion science. Extensive work has been done on developing automated mechanism generation systems but the lack of quality reaction rate data remains a huge bottleneck in the application of highly detailed mechanisms. Machine learning prediction models have been recently adopted to alleviate the data gap in thermochemistry and have great potential to do the same for kinetic data with the recent release of quality reaction rate data compilations. The ultimate goal is to formulate easily accessible, general-purpose, temperature-dependent, and multitarget models for the prediction of reaction rates. To that end, we propose a model that depends on the well-known Morgan fingerprints as well as learned representations transferred from the QM9 data set. We propose the use of an Arrhenius-based loss where predictions of the three modified-Arrhenius parameters (A, n, and B = Ea/R) are given instead of the direct prediction of reaction rate constants. Our model is >35% more accurate compared to a baseline model of feed forward network (FFN) on Morgan fingerprints.