Solving the quantum many-body Schrödinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum Variational Monte Carlo (QVMC), in which ground-state solutions are obtained by minimizing the energy of the system within a restricted family of parameterized wave functions. Deep learning methods partially address the limitations of traditional QVMC by representing a rich family of wave functions in terms of neural networks. However, the optimization objective in QVMC remains notoriously hard to minimize and requires second-order optimization methods such as natural gradient. In this paper, we first reformulate energy functional minimization in the space of Born distributions corresponding to particle-permutation (anti-)symmetric wave functions, rather than the space of wave functions. We then interpret QVMC as the Fisher--Rao gradient flow in this distributional space, followed by a projection step onto the variational manifold. This perspective provides us with a principled framework to derive new QMC algorithms, by endowing the distributional space with better metrics, and following the projected gradient flow induced by those metrics. More specifically, we propose Wasserstein Quantum Monte Carlo (WQMC), which uses the gradient flow induced by the Wasserstein metric, rather than the Fisher--Rao metric, and corresponds to the probability mass, rather than it. We demonstrate empirically that the dynamics of WQMC results in faster convergence to the ground state of molecular systems.

This paper presents a text classification algorithm inspired by the notion of superposition of states in quantum physics. By regarding text as a superposition of words, we derive the wave function of a document and we compute the transition probability of the document to a target class according to Born's rule. Two complementary implementations are presented. In the first one, wave functions are calculated explicitly.

We introduce fermionic neural Gibbs states (fNGS), a variational framework for modeling finite-temperature properties of strongly interacting fermions. fNGS starts from a reference mean-field thermofield-double state and uses neural-network transformations together with imaginary-time evolution to systematically build strong correlations. Applied to the doped Fermi-Hubbard model, a minimal lattice model capturing essential features of strong electronic correlations, fNGS accurately reproduces thermal energies over a broad range of temperatures, interaction strengths, even at large dopings, for system sizes beyond the reach of exact methods. These results demonstrate a scalable route to studying finite-temperature properties of strongly correlated fermionic systems beyond one dimension with neural-network representations of quantum states.

Recent works proposed amortizing the cost by learning generalized wave functions across different structures and compounds instead of solving each problem independently.

Accurate uncertainty quantification is a critical challenge in machine learning. While neural networks are highly versatile and capable of learning complex patterns, they often lack interpretability due to their ``black box'' nature. On the other hand, probabilistic ``white box'' models, though interpretable, often suffer from a significant performance gap when compared to neural networks. To address this, we propose a novel quantum physics-based ``white box'' method that offers both accurate uncertainty quantification and enhanced interpretability. By mapping the kernel mean embedding (KME) of a time series data vector to a reproducing kernel Hilbert space (RKHS), we construct a tensor network-inspired 1D spin chain Hamiltonian, with the KME as one of its eigen-functions or eigen-modes. We then solve the associated Schr{ö}dinger equation and apply perturbation theory to quantify uncertainty, thereby improving the interpretability of tasks performed with the quantum tensor network-based model. We demonstrate the effectiveness of this methodology, compared to state-of-the-art ``white box" models, in change point detection and time series clustering, providing insights into the uncertainties associated with decision-making throughout the process.

This paper presents a text classification algorithm inspired by the notion of superposition of states in quantum physics.

In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation introduced by Pauling and Lennard-Jones in the 1920s, corresponds to graph convolutional networks (GCNs) for molecules. However, GCNs involve unnecessary nonlinearity and deep architecture. We also verify that molecular GCNs are based on a poor basis function set compared with the standard one used in theoretical calculations or quantum chemical simulations. From these observations, we describe the quantum deep field (QDF), a machine learning (ML) model based on an underlying quantum physics, in particular the density functional theory (DFT). We believe that the QDF model can be easily understood because it can be regarded as a single linear layer GCN. Moreover, it uses two vanilla feedforward neural networks to learn an energy functional and a Hohenberg-Kohn map that have nonlinearities inherent in quantum physics and the DFT. For molecular energy prediction tasks, we demonstrated the viability of an "extrapolation," in which we trained a QDF model with small molecules, tested it with large molecules, and achieved high extrapolation performance. We believe that we should move away from the competition of interpolation accuracy within benchmark datasets and evaluate ML models based on physics using an extrapolation setting; this will lead to reliable and practical applications, such as fast, large-scale molecular screening for discovering effective materials.