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arXiv:2109.08497 · International Symposium on Lattice Field Theory (LATTICE)

Interpreting machine learning functions as physical observables

Gert Aarts A, Dimitrios Bachtis, Biagio Lucini A

Published May 16, 2022• 3 citations
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Abstract

We propose to interpret machine learning functions as physical observables, opening up the possibility to apply “standard” statistical-mechanical methods to outputs from neural networks. This includes histogram reweighting and finite-size scaling, to analyse phase transitions quantitatively. In addition we incorporate predictive functions as conjugate variables coupled to an external field within the Hamiltonian of a system, allowing to induce order-disorder phase transitions in a novel manner. A noteworthy feature of this approach is that no knowledge of the symmetries in the Hamiltonian is required.

DOI
10.22323/1.396.0248

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We propose to interpret machine learning functions as physical observables, opening up the possibility to apply “standard” statistical-mechanical methods to outputs from neural networks. This includes histogram reweighting and finite-size scaling, to analyse phase transitions quantitatively. In addition we incorporate predictive functions as conjugate variables coupled to an external field within the Hamiltonian of a system, allowing to induce order-disorder phase transitions in a novel manner. A noteworthy feature of this approach is that no knowledge of the symmetries in the Hamiltonian is required.
We present a physical interpretation of machine learning functions, opening up the possibility to control properties of statistical systems via the inclusion of these functions in Hamiltonians.In particular, we include the predictive function of a neural network, designed for phase classification, as a conjugate variable coupled to an external field within the Hamiltonian of a system.Results in the two-dimensional Ising model evidence that the field can induce an order-disorder phase transition by breaking or restoring the symmetry, in contrast with the field of the conventional order parameter which causes explicit symmetry breaking.The critical behavior is then studied by proposing a Hamiltonian-agnostic reweighting approach and forming a renormalization group mapping on quantities derived from the neural network.Accurate estimates of the critical point and of the critical exponents related to the operators that govern the divergence of the correlation length are provided.We conclude by discussing how the method provides an essential step toward bridging machine learning and physics.
We propose the use of Monte Carlo histogram reweighting to extrapolate predictions of machine learning methods. In our approach, we treat the output from a convolutional neural network as an observable in a statistical system, enabling its extrapolation over continuous ranges in parameter space. We demonstrate our proposal using the phase transition in the two-dimensional Ising model. By interpreting the output of the neural network as an order parameter, we explore connections with known observables in the system and investigate its scaling behavior. A finite-size scaling analysis is conducted based on quantities derived from the neural network that yields accurate estimates for the critical exponents and the critical temperature. The method improves the prospects of acquiring precision measurements from machine learning in physical systems without an order parameter and those where direct sampling in regions of parameter space might not be possible.
Within the past decade, machine learning algorithms have been proposed as a po-tential solution to a variety of research problems which emerge within physics. As this cross-fertilization matures, one is able to investigate if the efficiency of machine learning algorithms can be increased by interpreting them physically and if there exist fundamental connections that can be established between the two research fields. In this thesis, we pursue research directions intimately related to the above questions.First, we investigate the practical implications of interpreting machine learning functions as statistical-mechanical observables. Through this perspective, we explore if we can extend the classification capabilities of machine learning algorithms and if we are able to include neural networks within Hamiltonians to induce phase transitions in systems. A related direction concerns the use of machine learning to construct inverse renormalization group transformations to arbitrarily increase the size of a system. These techniques are then utilized to study the infinite volume limit of discrete spin systems and of quantum field theories, in order to investigate if machine learning is a powerful tool to study phase transitions.In another research direction we explore the derivation of machine learning algo-rithms from quantum field theories. We investigate if the φ4 scalar field theory satisfies the Hammersley-Clifford theorem and if it can be recast as a Markov random field. We then explore if φ4 neural networks can be derived that generalize a certain class of standard neural network architectures, and we present relevant numerical appli-cations. Finally, we discuss how this research direction opens up the opportunity to investigate machine learning within quantum field theory and how it solidifies a rig-orous connection between the research fields of machine learning, probability theory, statistical mechanics, lattice and constructive quantum field theory.
Determining phase diagrams and phase transitions semiautomatically using machine learning has received a lot of attention recently, with results in good agreement with more conventional approaches in most cases. When it comes to more quantitative predictions, such as the identification of universality class or precise determination of critical points, the task is more challenging. As an exacting testbed, we study the Heisenberg spin-1/2 chain in a random external field that is known to display a transition from a many-body localized to a thermalizing regime, which nature is not entirely characterized. We introduce different neural network structures and dataset setups to achieve a finite-size scaling analysis with the least possible physical bias (no assumed knowledge on the phase transition and directly inputting wave-function coefficients), using state-of-the-art input data simulating chains of sizes up to L=24L=24L=24. In particular, we use domain adversarial techniques to ensure that the network learns scale-invariant features. We find a variability of the output results with respect to network and training parameters, resulting in relatively large uncertainties on final estimates of critical point and correlation length exponent which tend to be larger than the values obtained from conventional approaches. We put the emphasis on interpretability throughout the paper and discuss what the network appears to learn for the various used architectures. Our findings show that a quantitative analysis of phase transitions of unknown nature remains a difficult task with neural networks when using the minimally engineered physical input.
We demonstrate, by means of a convolutional neural network, that the features learned in the two-dimensional Ising model are sufficiently universal to predict the structure of symmetry-breaking phase transitions in considered systems irrespective of the universality class, order, and the presence of discrete or continuous degrees of freedom. No prior knowledge about the existence of a phase transition is required in the target system and its entire parameter space can be scanned with multiple histogram reweighting to discover one. We establish our approach in q-state Potts models and perform a calculation for the critical coupling and the critical exponents of the ϕ^{4} scalar field theory using quantities derived from the neural network implementation. We view the machine learning algorithm as a mapping that associates each configuration across different systems to its corresponding phase and elaborate on implications for the discovery of unknown phase transitions.
We combine machine-learning (ML) techniques with Monte Carlo (MC) simulations and finite-size scaling (FSS) to study continuous and first-order phase transitions in Ising, Blume-Capel, and Ising-metamagnet spin models. We go beyond earlier studies that had concentrated on obtaining the correlation-length exponent ννν. In particular, we show (a) how to combine neural networks (NNs), trained with data from MC simulations of Ising-type spin models on finite lattices, with FSS to obtain both thermal magnetic exponents yt=1/νy_t = 1/νyt​=1/ν and yhy_hyh​, respectively, at both critical and tricritical points, (b) how to obtain the NN counterpart of two-scale-factor universality at an Ising-type critical point, and (c) FSS at a first-order transition. We also obtain the FSS forms for the output of our trained NNs as functions of both the temperature and the magnetic field.