Normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo integration framework for quantum many-body calculations that require the repeated evaluation of high-dimensional integrals across smoothly varying integrands and integration regions. As an example, we consider the finite-temperature nuclear equation of state. An important advantage of normalizing flows is the ability to build highly expressive models of the target integrand, which we demonstrate enables precise evaluations of the nuclear free energy and its derivatives. Furthermore, we show that a normalizing flow model trained on one target integrand can be used to efficiently calculate related integrals when the temperature, density, or nuclear force is varied. This work will support future efforts to build microscopic equations of state for numerical simulations of supernovae and neutron star mergers that employ state-of-the-art nuclear forces and many-body methods.
Normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo integration framework for quantum many-body calculations that require the repeated evaluation of high-dimensional integrals across smoothly varying integrands and integration regions. As an example, we consider the finite-temperature nuclear equation of state. An important advantage of normalizing flows is the ability to build highly expressive models of the target integrand, which we demonstrate enables precise evaluations of the nuclear free energy and its derivatives. Furthermore, we show that a normalizing flow model trained on one target integrand can be used to efficiently calculate related integrals when the temperature, density, or nuclear force is varied. This work will support future efforts to build microscopic equations of state for numerical simulations of supernovae and neutron star mergers that employ state-of-the-art nuclear forces and many-body methods.
Many-body perturbation theory provides a powerful framework to study the ground state and thermodynamic properties of nuclear matter as well as associated single-particle potentials and response functions within a systematic order-by-order expansion. However, computational challenges can emerge beyond the lowest orders of perturbation theory, especially when computing both single-particle potentials and response functions, which in general are complex-valued and require Cauchy principal value calculations of high-dimensional integrals. We demonstrate that normalizing flows are suitable for Monte Carlo importance sampling of both regular and irregular functions appearing in nuclear many-body calculations. Normalizing flows are a class of machine learning models that can be used to build and sample from complicated distributions through a bijective mapping from a simple base distribution. Furthermore, a well-trained model for a certain target integrand can be efficiently transferred to calculate related integrals with varying physical conditions. These features can enable more efficient tabulations of nuclear physics inputs to numerical simulations of supernovae and neutron star mergers across varying physical conditions and nuclear force models.
An efficient and expressive wave function Ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wave function Ansätze, this construction can result in limited expressiveness when the targeted wave function is highly complex. In this work, we introduce Waveflow, an innovative framework for learning many-body fermionic wave functions using boundary-conditioned normalizing flows. Instead of relying on Slater determinants, Waveflow imposes antisymmetry by defining the fundamental domain of the wave function and applying necessary boundary conditions. A key challenge in using normalizing flows for this purpose is addressing the topological mismatch between the prior and target distributions. We propose using O-spline priors and I-spline bijections to handle this mismatch, which allows for flexibility in the node number of the distribution while automatically maintaining its square-normalization property. We apply Waveflow to a one-dimensional many-electron system, where we variationally minimize the system’s energy using variational quantum Monte Carlo (VQMC). Our experiments demonstrate that Waveflow can effectively resolve topological mismatches and faithfully learn the ground-state wave function.
A normalizing flow computes a bijective mapping from an arbitrary distribution to a predefined (e.g., normal) distribution. Such a flow can be used to address different tasks, e.g., anomaly detection, once such a mapping has been learned. In this work we introduce normalizing flows for quantum architectures, describe how to model and optimize such a flow, and evaluate our method on example datasets. Our proposed models show competitive performance for anomaly detection compared to classical methods, especially those ones where there are already quantum inspired algorithms available. In the experiments we compare our performace to isolation forests (IF), the local outlier factor (LOF), or single-class SVMs.
Learning many-body quantum systems is of fundamental importance in quantum information processing, however, it is a challenging task which typically requires estimating quantum distributions of dimensionality exponentially scaling to the system size. As generative models have shown a great scalability to learn high-dimensional distributions and found wide applications in the domain of image and text, they can be a powerful tool to facilitate us to accomplish the challenging quantum tasks. In this work, we propose using normalizing flow (NF) models with fast sampling to learn discrete quantum distributions for quantum state tomography. Particularly, three NF models, including denoising flow, argmax flow, and tree flow, are first adapted to the task of explicit quantum probability density estimation. We then perform extensive experiments on a large scale of quantum systems, and our numerical results demonstrate that these discrete NFs admit an excellent sampling efficiency in the sense that they are insensitive to the system size to learn the high-dimensional quantum distributions, without compromising the learning performance. Finally, in comparison to the other generative models, such as autoregressive, the NFs avoid the problem of slow sequential sampling.
Integration and sampling in high dimensions are among central challenges in modern science and technology, underlying applications ranging from quantum many-body physics to Bayesian inference and artificial intelligence. Although conventional Monte Carlo methods are formally scalable, their efficiency deteriorates rapidly in the presence of strong correlations or sharp features in high-dimensional configuration space. Here we introduce a new framework, termed the Schr"odinger Generator, for integration and sampling based on the explicit optimization of coordinate transformations. The method decomposes the total Jacobian into two complementary components, including an adaptive map that minimizes estimator variance by learning the marginal structure in each dimension, and a normalizing-flow-based transformation that captures non-factorizable correlations in the target distribution. A final resampling step guarantees unbiased sampling even when the learned transformation is imperfect. We demonstrate stable and scalable performance for nuclear quantum many-body states in dimensions exceeding 600. Short-range correlations among nucleons in finite nucleus are faithfully reproduced. The framework offers a physically transparent approach to high-dimensional stochastic integration and sampling, opening new possibilities for simulations of complex quantum systems.
Flow models are a cornerstone of modern machine learning. They are generative models that progressively transform probability distributions according to learned dynamics. Specifically, they learn a continuous-time Markov process that efficiently maps samples from a simple source distribution into samples from a complex target distribution. We show that these models are naturally related to the Schrödinger equation, for an unusual Hamiltonian on continuous variables. Moreover, we prove that the dynamics generated by this Hamiltonian can be efficiently simulated on a quantum computer. Together, these results give a quantum algorithm for preparing coherent encodings (a.k.a., qsamples) for a vast family of probability distributions--namely, those expressible by flow models--by reducing the task to an existing classical learning problem, plus Hamiltonian simulation. For statistical problems defined by flow models, such as mean estimation and property testing, this enables the use of quantum algorithms tailored to qsamples, which may offer advantages over classical algorithms based only on samples from a flow model. More broadly, these results reveal a close connection between state-of-the-art machine learning models, such as flow matching and diffusion models, and one of the main expected capabilities of quantum computers: simulating quantum dynamics.