Variational optimization in the AI era: Computational Graph States and Supervised Wave-function Optimization

TL;DR

This paper introduces Computational Graph States and a supervised wave-function optimization method to enhance the design and optimization of variational wave-functions for quantum many-body problems, demonstrating competitive results on Heisenberg models.

Contribution

It presents a unified framework for variational ansatz design and a new optimization scheme, advancing the efficiency and flexibility of quantum state representations.

Findings

CGS provides a universal framework for variational ansatz.

SWO systematically improves wave-function optimization.

Neural network wave-functions generalize across system sizes.

Abstract

Representing a target quantum state by a compact, efficient variational wave-function is an important approach to the quantum many-body problem. In this approach, the main challenges include the design of a suitable variational ansatz and optimization of its parameters. In this work, we address both of these challenges. First, we define the variational class of Computational Graph States (CGS) which gives a uniform framework for describing all computable variational ansatz. Secondly, we develop a novel optimization scheme, supervised wave-function optimization (SWO), which systematically improves the optimized wave-function by drawing on ideas from supervised learning. While SWO can be used independently of CGS, utilizing them together provides a flexible framework for the rapid design, prototyping and optimization of variational wave-functions. We demonstrate CGS and SWO by optimizing for the ground state wave-function of 1D and 2D Heisenberg models on nine different variational architectures including architectures not previously used to represent quantum many-body wave-functions and find they are energetically competitive to other approaches. One interesting application of this architectural exploration is that we show that fully convolution neural network wave-functions can be optimized for one system size and, using identical parameters, produce accurate energies for a range of system sizes. We expect these methods to increase the rate of discovery of novel variational ansatz and bring further insights to the quantum many body problem.