KE: A Knowledge Enhancing Framework for Machine Learning Models

Abstract

Machine learning models are widely used in science and engineering to predict the properties of materials and solve complex problems. However, training large models can take days and fine-tuning hyperparameters can take months, making it challenging to achieve optimal performance. To address this issue, we propose a Knowledge Enhancing (KE) algorithm that enhances knowledge gained from a lower capacity model to a higher capacity model, enhancing training efficiency and performance. We focus on the problem of predicting the bandgap of an unknown material and present a theoretical analysis and experimental verification of our algorithm. Our experiments show that the performance of our knowledge enhancement model is improved by at least 10.21% compared to current methods on OMDB datasets. We believe that our generic idea of knowledge enhancement will be useful for solving other problems and provide a promising direction for future research.

Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2

“…In JPC A , the virtual special issue papers span applications to all aspects of chemical dynamics, molecular property prediction, and electronic structure. A large number of contributions within this collection in JPC A address fundamental research into new or adaptation of existing models for applications of ML to physical chemistry spanning many topical areas. − Many of the papers relate to using ML/AI and other data-driven models to enhance methods within physical chemistry. − A number of contributions address the creation or analysis of ground and excited state potential energy surfaces, − while others address dynamics, kinetics, and thermochemistry, a major area of interest within JPC A . − The use of ML to improve accuracy and efficiency in calculation of molecular properties is also addressed in many articles. − …”