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We perform quantum simulation on classical and quantum computers and set up a machine learning framework in which we can map out phase diagrams of known and unknown quantum many-body systems in an unsupervised fashion. The classical…

Quantum Physics · Physics 2022-10-21 Korbinian Kottmann

Deep learning has deeply changed the paradigms of many research fields. At the heart of chemical and physical sciences is the accurate ab initio calculation of many-body wavefunction, which has become one of the most notable examples to…

Chemical Physics · Physics 2025-04-01 Yubing Qian , Xiang Li , Zhe Li , Weiluo Ren , Ji Chen

We introduce a variational Monte Carlo algorithm for approximating finite-temperature quantum many-body systems, based on the minimization of a modified free energy. This approach directly approximates the state at a fixed temperature,…

Quantum Physics · Physics 2025-02-18 Sirui Lu , Giacomo Giudice , J. Ignacio Cirac

Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on…

Strongly Correlated Electrons · Physics 2026-02-26 Jia-Qi Wang , Rong-Qiang He , Zhong-Yi Lu

For the first time, we implement the deep-neural-network-based variational Monte Carlo approach for the multiquark bound states, whose complexity surpasses that of electron or nucleon systems due to strong SU(3) color interactions. We…

High Energy Physics - Phenomenology · Physics 2026-02-20 Wei-Lin Wu , Lu Meng , Shi-Lin Zhu

Finding high-quality trial wave functions for quantum Monte Carlo calculations of light nuclei requires a strong intuition for modeling the interparticle correlations as well as large computational resources for exploring the space of…

Nuclear Theory · Physics 2026-05-29 Pengsheng Wen , Alexandros Gezerlis , Jeremy W. Holt

We present a variational Monte Carlo method that solves the nuclear many-body problem in the occupation number formalism exploiting an artificial neural network representation of the ground-state wave function. A memory-efficient version of…

Solving ground states of quantum many-body systems has been a long-standing problem in condensed matter physics. Here, we propose a new unsupervised machine learning algorithm to find the ground state of a general quantum many-body system…

Disordered Systems and Neural Networks · Physics 2019-06-27 Jiaxin Wu , Wenjuan Zhang

Neural-network quantum states (NQSs), variationally optimized by combining traditional methods and deep learning techniques, is a new way to find quantum many-body ground states and gradually becomes a competitor of traditional variational…

Strongly Correlated Electrons · Physics 2024-06-19 Jia-Qi Wang , Rong-Qiang He , Zhong-Yi Lu

The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the non-trivial correlations encoded in the exponential complexity of the many-body wave function. Here we demonstrate that…

Disordered Systems and Neural Networks · Physics 2017-02-13 Giuseppe Carleo , Matthias Troyer

Convolutional neural networks (CNNs) have been employed along with Variational Monte Carlo methods for finding the ground state of quantum many-body spin systems with great success. In order to do so, however, a CNN with only linearly many…

Quantum Physics · Physics 2022-10-04 Yilong Ju , Shah Saad Alam , Jonathan Minoff , Fabio Anselmi , Han Pu , Ankit Patel

The construction of trial wave functions based on neural networks combined with the variational Monte Carlo method is discussed. The mathematical formulation for representing quantum states as artificial neural networks is introduced. The…

Computational Physics · Physics 2026-05-19 William Freitas

Machine learning algorithms provide a new perspective on the study of physical phenomena. In this paper, we explore the nature of quantum phase transitions using multi-color convolutional neural-network (CNN) in combination with quantum…

Disordered Systems and Neural Networks · Physics 2019-03-27 Xiao-Yu Dong , Frank Pollmann , Xue-Feng Zhang

Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…

Materials Science · Physics 2025-01-08 Alfonso Annarelli , Dario Alfè , Andrea Zen

Variational Monte Carlo (VMC) is an approach for computing ground-state wavefunctions that has recently become more powerful due to the introduction of neural network-based wavefunction parametrizations. However, efficiently training neural…

Machine Learning · Statistics 2023-10-03 Robert J. Webber , Michael Lindsey

Solving the Schr\"odinger equation is key to many quantum mechanical properties. However, an analytical solution is only tractable for single-electron systems. Recently, neural networks succeeded at modeling wave functions of many-electron…

Machine Learning · Computer Science 2022-03-30 Nicholas Gao , Stephan Günnemann

Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…

Chemical Physics · Physics 2023-09-25 Zeno Schätzle , Bernát Szabó , Matĕj Mezera , Jan Hermann , Frank Noé

Self-learning Monte Carlo (SLMC) method is a general algorithm to speedup MC simulations. Its efficiency has been demonstrated in various systems by introducing an effective model to propose global moves in the configuration space. In this…

Strongly Correlated Electrons · Physics 2018-06-06 Huitao Shen , Junwei Liu , Liang Fu

Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science, and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum…

Quantum Physics · Physics 2015-02-27 Johannes Schachenmayer , Alexander Pikovski , Ana Maria Rey

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…

Computational Physics · Physics 2024-09-04 David Pfau , Simon Axelrod , Halvard Sutterud , Ingrid von Glehn , James S. Spencer