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arXiv:2503.23098 · Machine Learning Science and Technology

Learning phases with quantum Monte Carlo simulation cell

Amrita Ghosh, Mugdha Sarkar, Ying-Jer Kao, Pochung Chen

Published Oct 7, 2025• 3 citations
arXivHTMLPDF

Abstract

Abstract We propose the use of the ‘spin-opstring’, derived from Stochastic Series Expansion quantum Monte Carlo (QMC) simulations as machine learning (ML) input data. It offers a compact, memory-efficient representation of QMC simulation cells, combining the initial state with an operator string that encodes the state’s evolution through imaginary time. Using supervised ML, we demonstrate the input’s effectiveness in capturing both conventional and topological phase transitions, and in a regression task to predict non-local observables. We also demonstrate the capability of spin-opstring data in transfer learning by training models on one quantum system and successfully predicting on another, as well as showing that models trained on smaller system sizes generalize well to larger ones. Importantly, we illustrate a clear advantage of spin-opstring over conventional spin configurations in the accurate prediction of a quantum phase transition. Finally, we show how the inherent structure of spin-opstring provides an elegant framework for the interpretability of ML predictions. Using two state-of-the-art interpretability techniques, Layer-wise Relevance Propagation and SHapley Additive exPlanations, we show that the ML models learn and rely on physically meaningful features from the input data. Together, these findings establish the spin-opstring as a broadly-applicable and interpretable input format for ML in quantum many-body physics.

DOI
10.1088/2632-2153/ae107c

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Abstract We propose the use of the ‘spin-opstring’, derived from Stochastic Series Expansion quantum Monte Carlo (QMC) simulations as machine learning (ML) input data. It offers a compact, memory-efficient representation of QMC simulation cells, combining the initial state with an operator string that encodes the state’s evolution through imaginary time. Using supervised ML, we demonstrate the input’s effectiveness in capturing both conventional and topological phase transitions, and in a regression task to predict non-local observables. We also demonstrate the capability of spin-opstring data in transfer learning by training models on one quantum system and successfully predicting on another, as well as showing that models trained on smaller system sizes generalize well to larger ones. Importantly, we illustrate a clear advantage of spin-opstring over conventional spin configurations in the accurate prediction of a quantum phase transition. Finally, we show how the inherent structure of spin-opstring provides an elegant framework for the interpretability of ML predictions. Using two state-of-the-art interpretability techniques, Layer-wise Relevance Propagation and SHapley Additive exPlanations, we show that the ML models learn and rely on physically meaningful features from the input data. Together, these findings establish the spin-opstring as a broadly-applicable and interpretable input format for ML in quantum many-body physics.
The application of state-of-the-art machine learning techniques to statistical physic problems has seen a surge of interest for their ability to discriminate phases of matter by extracting essential features in the many-body wavefunction or the ensemble of correlators sampled in Monte Carlo simulations. Here we introduce a gener- alization of supervised machine learning approaches that allows to accurately map out phase diagrams of inter- acting many-body systems without any prior knowledge, e.g. of their general topology or the number of distinct phases. To substantiate the versatility of this approach, which combines convolutional neural networks with quantum Monte Carlo sampling, we map out the phase diagrams of interacting boson and fermion models both at zero and finite temperatures and show that first-order, second-order, and Kosterlitz-Thouless phase transitions can all be identified. We explicitly demonstrate that our approach is capable of identifying the phase transition to non-trivial many-body phases such as superfluids or topologically ordered phases without supervision.
To evaluate the effectiveness of machine learning in systems with competing interactions, we developed a self-learning quantum Monte Carlo (SLQMC) method to simulate the phase transition in the classical Holstein-spin-fermion model. In SLQMC, machine learning techniques are employed to approximate the free energy, thereby bypassing the need for exact diagonalization and significantly reducing computational cost. We assess the performance of SLQMC using both linear regression and neural network models. Our results show that both models are capable of capturing the phase transition from the antiferromagnetic state to the charge-density-wave state. However, the sampling efficiency decreases near the AFM-CDW phase transition, which is attributed to the increased mean-squared-error of the machine learning model. Additionally, the sampling efficiency decreases with increasing lattice size. This suppression is due to the increased root-mean-squared-error as the machine learning model is applied to a large lattice and the finite-size effect, wherein the energy gap between the ground state and low-energy excited states decreases as the lattice grows. Our findings highlight the necessity of highly accurate machine learning models to simulate theoretical models with complex, competing microscopic interactions on a large lattice.
To evaluate the effectiveness of machine learning in systems with competing interactions, we developed a self-learning quantum Monte Carlo (SLQMC) method to simulate the phase transition in the classical Holstein spin-fermion model. In SLQMC, machine-learning techniques are employed to approximate the free energy, thereby bypassing the need for exact diagonalization and significantly reducing computational cost. We assess the performance of SLQMC using both linear regression and neural network models. Our results show that both models are capable of capturing the phase transition from the antiferromagnetic (AFM) state to the charge-density-wave (CDW) state. However, the sampling efficiency decreases near the AFM-CDW phase transition, which is attributed to the increased mean-squared error of the machine-learning model. Additionally, the sampling efficiency decreases with increasing lattice size. This suppression is due to the increased root-mean-squared error as the machine-learning model is applied to a large lattice and the finite-size effect, wherein the energy gap between the ground state and low-energy excited states decreases as the lattice grows. Our findings highlight the necessity of highly accurate machine-learning models to simulate theoretical models with complex, competing microscopic interactions on a large lattice.
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Quantum data learning (QDL) provides a framework for extracting physical insights directly from quantum states, bypassing the need for any identification of the classical observable of the theory. A central challenge in many-body physics is that the identity of quantum phases, especially those with topological order, are often inaccessible through local observables or simple symmetry-breaking diagnostics. Here, we apply QDL techniques to the 2+1-dimensional toric-code loop-gas model in a magnetic field. Ground states are generated across multiple lattice sizes using a parametrized loop-gas circuit (PLGC) with a variational quantum-eigensolver (VQE) approach. We then train a quantum convolutional neural network (QCNN) across the full field-parameter range to perform phase classification and capture the overall phase structure. We also employ a physics-aware training protocol that excludes the near-critical region (0.2 <= x <= 0.4)) around (x_c = 0.25), the phase-transition point estimated by quantum Monte Carlo, reserving this window for testing to evaluate the ability of the model to learn the phase transition. In parallel, we implement an unsupervised quantum k-means method based on state overlaps, which partitions the dataset into two phases without prior labeling. Our supervised QDL approach recovers the phase structure and accurately locates the phase transition, in close agreement with previously reported values; the unsupervised QDL approach recovers the phase structure and locates the phase transition with a small offset as expected in finite volumes; both QDL methods outperform classical alternatives. These findings establish QDL as an effective framework for characterizing topological quantum matter, studying finite volume effects, and probing phase diagrams of higher-dimensional systems.
Machine learning algorithms provide a new perspective on the study of physical phenomena. In this Rapid Communication, we explore the nature of quantum phase transitions using a multicolor convolutional neural network (CNN) in combination with quantum Monte Carlo simulations. We propose a method that compresses (d+1)(d+1)(d+1)-dimensional space-time configurations to a manageable size and then use them as the input for a CNN. We benchmark our approach on two models and show that both continuous and discontinuous quantum phase transitions can be well detected and characterized. Moreover, we show that intermediate phases, which were not trained, can also be identified using our approach.