Factorization in molecular modeling and belief propagation algorithms

Abstract

Factorization reduces computational complexity, and is therefore an important tool in statistical machine learning of high dimensional systems. Conventional molecular modeling, including molecular dynamics and Monte Carlo simulations of molecular systems, is a large research field based on approximate factorization of molecular interactions. Recently, the local distribution theory was proposed to factorize joint distribution of a given molecular system into trainable local distributions. Belief propagation algorithms are a family of exact factorization algorithms for (junction) trees, and are extended to approximate loopy belief propagation algorithms for graphs with loops. Despite the fact that factorization of probability distribution is the common foundation, computational research in molecular systems and machine learning studies utilizing belief propagation algorithms have been carried out independently with respective track of algorithm development. The connection and differences among these factorization algorithms are briefly presented in this perspective, with the hope to intrigue further development of factorization algorithms for physical modeling of complex molecular systems.

Keywords

• molecular simulation
• repetitive local sampling
• neural network
• local distribution theory
• belief propagation
• repetitive message passing
• loopy belief propagation
• gaussian belief propagation