TY - JOUR
T1 - Impact of conditional modelling for a universal autoregressive quantum state
AU - Booth, George
N1 - Funding Information:
The authors gratefully acknowledge support from the Air Force Office of Scientific Research under award number FA8655-22-1-7011, as well as the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 759063. We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1). Furthermore, we acknowledge the use of the high performance computing environment CREATE at King’s College London [32].
Publisher Copyright:
© 2024 Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften. All rights reserved.
PY - 2024/2/2
Y1 - 2024/2/2
N2 - We present a generalized framework to adapt universal quantum state approximators, enabling them to satisfy rigorous normalization and autoregressive properties. We also introduce filters as analogues to convolutional layers in neural networks to incorporate translationally symmetrized correlations in arbitrary quantum states. By applying this framework to the Gaussian process state, we enforce autoregressive and/or filter properties, analyzing the impact of the resulting inductive biases on variational flexibility, symmetries, and conserved quantities. In doing so we bring together different autoregressive states under a unified framework for machine learning-inspired ansätze. Our results provide insights into how the autoregressive construction influences the ability of a variational model to describe correlations in spin and fermionic lattice models, as well as ab initio electronic structure problems where the choice of representation affects accuracy. We conclude that, while enabling efficient and direct sampling, thus avoiding autocorrelation and loss of ergodicity issues in Metropolis sampling, the autoregressive construction materially constrains the expressivity of the model in many systems.
AB - We present a generalized framework to adapt universal quantum state approximators, enabling them to satisfy rigorous normalization and autoregressive properties. We also introduce filters as analogues to convolutional layers in neural networks to incorporate translationally symmetrized correlations in arbitrary quantum states. By applying this framework to the Gaussian process state, we enforce autoregressive and/or filter properties, analyzing the impact of the resulting inductive biases on variational flexibility, symmetries, and conserved quantities. In doing so we bring together different autoregressive states under a unified framework for machine learning-inspired ansätze. Our results provide insights into how the autoregressive construction influences the ability of a variational model to describe correlations in spin and fermionic lattice models, as well as ab initio electronic structure problems where the choice of representation affects accuracy. We conclude that, while enabling efficient and direct sampling, thus avoiding autocorrelation and loss of ergodicity issues in Metropolis sampling, the autoregressive construction materially constrains the expressivity of the model in many systems.
UR - http://www.scopus.com/inward/record.url?scp=85185782242&partnerID=8YFLogxK
U2 - 10.22331/q-2024-02-08-1245
DO - 10.22331/q-2024-02-08-1245
M3 - Article
VL - 8
JO - Quantum
JF - Quantum
ER -