Quantum field theory (QFT) for interacting many-electron systems is fundamental to condensed matter physics, yet achieving accurate solutions confronts computational challenges in managing the combinatorial complexity of Feynman diagrams, implementing systematic renormalization, and evaluating high-dimensional integrals. We present a unifying framework that integrates QFT computational workflows with an AI-powered technology stack. A cornerstone of this framework is representing Feynman diagrams as computational graphs, which structures the inherent mathematical complexity and facilitates the application of optimized algorithms developed for machine learning and high-performance computing. Consequently, automatic differentiation, native to these graph representations, delivers efficient, fully automated, high-order field-theoretic renormalization procedures. This graph-centric approach also enables sophisticated numerical integration; our neural-network-enhanced Monte Carlo method, accelerated via massively parallel GPU implementation, efficiently evaluates challenging high-dimensional diagrammatic integrals. Applying this framework to the uniform electron gas, we determine the quasiparticle effective mass to a precision significantly surpassing current state-of-the-art simulations. Our work demonstrates the transformative potential of integrating AI-driven computational advances with QFT, opening systematic pathways for solving complex quantum many-body problems across disciplines.
Quantum field theory (QFT) for interacting many-electron systems is fundamental to condensed matter physics, yet achieving accurate solutions confronts computational challenges in managing the combinatorial complexity of Feynman diagrams, implementing systematic renormalization, and evaluating high-dimensional integrals. We present a unifying framework that integrates QFT computational workflows with an AI-powered technology stack. A cornerstone of this framework is representing Feynman diagrams as computational graphs, which structures the inherent mathematical complexity and facilitates the application of optimized algorithms developed for machine learning and high-performance computing. Consequently, automatic differentiation, native to these graph representations, delivers efficient, fully automated, high-order field-theoretic renormalization procedures. This graph-centric approach also enables sophisticated numerical integration; our neural-network-enhanced Monte Carlo method, accelerated via massively parallel GPU implementation, efficiently evaluates challenging high-dimensional diagrammatic integrals. Applying this framework to the uniform electron gas, we determine the quasiparticle effective mass to a precision significantly surpassing current state-of-the-art simulations. Our work demonstrates the transformative potential of integrating AI-driven computational advances with QFT, opening systematic pathways for solving complex quantum many-body problems across disciplines.
In quantum many-body physics, Quantum Field Theory (QFT) provides powerful tools to describe collective particle behavior. This framework employs three crucial theoretical tools: Green's functions for characterizing particle propagation and response to perturbations, Feynman diagrams for organizing perturbative expansions of quantum processes, and renormalization for improving the convergence of diagrammatic series. A key challenge in QFT is the efficient representation of finite-temperature Green's functions, particularly at low temperatures. We develop a universal framework linking the effective degrees of freedom in these functions to the rank of Lehmann eigenspace, explaining the observed compressibility in Discrete Lehmann representation (DLR). To address numerical instability of DLR in self-consistent solvers, we introduce the symmetrized discrete Lehmann representation (SDLR), which incorporates physical symmetries while maintaining computational efficiency. Applying SDLR, we study phonon-mediated superconductivity in the uniform electron gas (UEG), focusing on the Coulomb interaction effects. Our analysis reveals that the conventional Coulomb pseudopotential μ∗ stems from two distinct effects: modifications to the Fermi Liquid factor and alterations of effective couplings. To extend our first-principle approach to lower electron densities and real materials, vertex corrections in higher-order Feynman diagrams must be systematically evaluated. This presents a significant challenge due to the factorial growth in diagram numbers at higher orders. We address this by transforming Feynman diagrams into computational graphs, enabling efficient computation reuse across shared sub-diagrams. Furthermore, we incorporate Taylor-mode automatic differentiation to streamline the computationally intensive diagrammatic re-expansion process. This approach reduces the computational complexity from exponential to sub-exponential scale relative to the differential order, as demonstrated through calculations of the UEG effective mass ratio. This research advances computational approaches within QFT by combining theoretical physics with advanced computational methods, establishing a foundation for future interdisciplinary studies of quantum many-body systems.
The field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.
The field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.
The field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.
The field of quantum chemistry has long been defined by the central computational challenge of the quantum many-body fermionic system problem, main the electronic Schrödinger equation. This exponential scaling makes it computationally intractable to solve, the exact governing electronic Schrödinger equation. Approximation methods have been developed, ranging from the widely used Density Functional Theory (DFT) to Coupled Cluster (CC) theory. While powerful, these conventional approaches often involve controlled truncations which caused a trade-off between accuracy, leaving many systems—particularly those with strong electron correlation—beyond the reach of ab initio simulation. Furthermore, the famous fermionic sign oscillation problem is particularly severe in stochastic methods like Quantum Monte Carlo (QMC). 1 Traditional Ansätze are also frequently engineered specifically for particular systems, which results in a fragmentation of results and fundamentally limits the transferability. Recent research demonstrates that with carefully designed architectures, ANNs can not only represent ground states of model systems with high precision but also tackle the sign problem, offering a promising path forward for strongly correlated electronic structure calculations.2,3 This review charts the paradigm shift driven by Neural Network Quantum States (NNQS), which leverage the representational power of deep learning to overcome these barriers. We detail the architectural evolution from Restricted Boltzmann Machines to autoregressive models like RNNs and Transformers, which enable exact, uncorrelated sampling and bypass critical bottlenecks.2,4,5Furthermore, we explore the geometric foundation of high-efficiency optimization via the neural networks, which decouples optimization cost from model complexity.6 The frontier of the field is marked by the integration of operator learning and hybrid quantum-classical frameworks, such as Reinforcement Learning for contracted quantum eigen-solvers and Quantum-Enhanced Neural Networks, which leverage quantum processors to enhance expressivity for hardware-efficient Ansätze.7,8 By framing the problem through the lens of computational resource allocation—specifically, trading exponential memory demands for polynomialcomplexity optimization and sampling—this review elucidates how recent advances at the intersection of artificial neural networks and quantum computing have evolved. The emergence of those methods not merely progress into a powerful simulation-tools, but also a hybrid computational interface.9 This convergence offers a versatile and systematically improvable framework for potentially addressing some of the most challenging problems in quantum physics and chemistry.
The simulation of quantum matter with classical hardware plays a central role in the discovery and development of quantum many-body systems, with far-reaching implications in condensed matter physics and quantum technologies. In general, efficient and sophisticated algorithms are required to overcome the severe challenge posed by the exponential scaling of the Hilbert space of quantum systems. In contrast, hardware built with quantum bits of information are inherently capable of efficiently finding solutions of quantum many-body problems. While a universal and scalable quantum computer is still beyond the horizon, recent advances in qubit manufacturing and coherent control of synthetic quantum matter are leading to a new generation of intermediate scale quantum hardware. \n \nThe complexity underlying quantum many-body systems closely resembles the one encountered in many problems in the world of information and technology. In both contexts, the complexity stems from a large number of interacting degrees of freedom. A powerful strategy in the latter scenario is machine learning, a subfield of artificial intelligence where large amounts of data are used to extract relevant features and patterns. In particular, artificial neural networks have been demonstrated to be capable of discovering low-dimensional representations of complex objects from high-dimensional dataset, leading to the profound technological revolution we all witness in our daily life. \n \nIn this Thesis, we envision a new paradigm for scientific discovery in quantum physics. On the one hand, we have the essentially unlimited data generated with the increasing amount of highly controllable quantum hardware. On the other hand, we have a set of powerful algorithms that efficiently capture non-trivial correlations from high-dimensional data. Therefore, we fully embrace this data-driven approach to quantum mechanics, and anticipate new exciting possibilities in the field of quantum many-body physics and quantum information science. We revive a powerful stochastic neural network called a restricted Boltzmann machine, which slowly moved out of fashion after playing a central role in the machine learning revolution of the early 2010s. We introduce a neural-network representation of quantum states based on this generative model. We propose a set of algorithms to reconstruct unknown quantum states from measurement data and numerically demonstrate their potential, with important implications for current experiments. These include the reconstruction of experimentally inaccessible properties, such as entanglement, and diagnostics to determine sources of noise. Furthermore, we introduce a machine learning framework for quantum error correction, where a neural network learns the best decoding strategy directly from data. We expect that the full integration between quantum hardware and artificial intelligence will become the gold standard, and will drive the world into the era of fault-tolerant quantum computing and large-scale quantum simulations.