Configuration Interaction Guided Sampling with Interpretable Restricted Boltzmann Machine

Abstract

We propose a data-driven approach using a Restricted Boltzmann Machine (RBM) to solve the Schr\"odinger equation in configuration space. Traditional Configuration Interaction (CI) methods, while powerful, are computationally expensive due to the large number of determinants required. Our approach leverages RBMs to efficiently identify and sample the most significant determinants, accelerating convergence and reducing computational cost. This method achieves up to 99.99\% of the correlation energy even by four orders of magnitude less determinants compared to full CI calculations and up to two orders of magnitude less than previous state of the art works. Additionally, our study demonstrate that the RBM can learn the underlying quantum properties, providing more detail insights than other methods . This innovative data-driven approach offers a promising tool for quantum chemistry, enhancing both efficiency and understanding of complex systems.