This work investigates Kolmogorov-Arnold network-based (KAN) wave-function Ans\"atz as viable representations for quantum Monte Carlo simulations. Through systematic analysis of one-dimensional model systems, we evaluate their computational efficiency and representational power against established methods. Our numerical experiments suggest some efficient training methods and we explore how the computational cost scales with desired precision, particle number, and system parameters. Roughly speaking, KANs seem to be 10 times cheaper computationally than other neural-network-based Ans\"atz. We also introduce a novel approach for handling strong short-range potentials---a persistent challenge for many numerical techniques---which generalizes efficiently to higher-dimensional, physically relevant systems with short-ranged strong potentials common in atomic and nuclear physics.
Neural Quantum States (NQS) are a class of variational wave functions parametrized by neural networks (NNs) to study quantum many-body systems. In this work, we propose \texttt{SineKAN}, a NQS \textit{ansatz} based on Kolmogorov-Arnold Networks (KANs), to represent quantum mechanical wave functions as nested univariate functions. We show that \texttt{SineKAN} wavefunction with learnable sinusoidal activation functions can capture the ground state energies, fidelities and various correlation functions of the one dimensional Transverse-Field Ising model, Anisotropic Heisenberg model, and Antiferromagnetic
J1−J2 model with different chain lengths. In our study of the
J1−J2 model with
L=100 sites, we find that the \texttt{SineKAN} model outperforms several previously explored neural quantum state \textit{ansätze}, including Restricted Boltzmann Machines (RBMs), Long Short-Term Memory models (LSTMs), and Multi-layer Perceptrons (MLP) \textit{a.k.a.} Feed Forward Neural Networks, when compared to the results obtained from the Density Matrix Renormalization Group (DMRG) algorithm. We find that \texttt{SineKAN} models can be trained to high precisions and accuracies with minimal computational costs.
The Kolmogorov-Arnold Network (KAN) places the trainable functions on the synapses rather than on the neurons. Existing quantum implementations either lack accuracy (Variational Quantum KAN, VQKAN) or rely on block encoding and Quantum Signal Processing, which demand many control gates and ancillae. We propose the Enhanced Variational Quantum Kolmogorov-Arnold Network (EVQKAN), a variational ansatz that emulates a
2Nq-dimensional KAN layer matrix by tiling controlled rotations through a sum-operator construction, using only
2Nq−1 trainable spline functions per layer. On the fitting of an elementary function, EVQKAN attains a significantly lower test error than Quantum Neural Networks (QNN), VQKAN and Adaptive VQKAN (Mann-Whitney
p<0.002, Cliff's
δ≤−0.86 over ten attempts; EVQKAN beats VQKAN on every attempt), though classical KAN is more accurate still. On a two-dimensional classification task the ordering reverses: under a leak-free protocol introduced here, EVQKAN classifies above chance (accuracy
0.620,
p=0.0005) but is significantly less accurate than a QNN carrying one fifth as many parameters (
Δaccuracy
−0.134,
p=0.0014;
ΔAUC
−0.252,
p=0.0002). We withdraw the classification results of an earlier version of this work: their encoding placed the target label into the circuit as a feature for EVQKAN but not for the methods it was compared against. The dominant error source is overfitting from an under-determined training set; enlarging that set closes the train-test gap by
58% (Spearman
p<10−3). We also report the circuit cost in full --- three layers emit
1017 operations, or
4110 two-qubit gates once the multi-controlled gates are decomposed --- so the construction is simulator-scale and fault-tolerant-era rather than NISQ-ready, with block encoding and qubitization the route to reducing it.
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schrödinger equation. However, despite their success and favorable scaling, these methods are still computationally too costly for wide adoption. A significant obstacle is the requirement to optimize the wavefunction from scratch for each new system, thus requiring long optimization. In this work, we propose a neural network ansatz, which effectively maps uncorrelated, computationally cheap Hartree-Fock orbitals, to correlated, high-accuracy neural network orbitals. This ansatz is inherently capable of learning a single wavefunction across multiple compounds and geometries, as we demonstrate by successfully transferring a wavefunction model pre-trained on smaller fragments to larger compounds. Furthermore, we provide ample experimental evidence to support the idea that extensive pre-training of such a generalized wavefunction model across different compounds and geometries could lead to a foundation wavefunction model. Such a model could yield high-accuracy ab-initio energies using only minimal computational effort for fine-tuning and evaluation of observables.
Simulating strongly correlated fermionic systems remains a fundamental challenge in quantum physics, largely due to the sign problem in quantum Monte Carlo (QMC) methods. We present a neural network-based variational Monte Carlo (NN-VMC) approach, leveraging a flexible neural network ansatz to represent the many-body wavefunction. Focusing on quantum dots with up to 30 electrons, we demonstrate that NN-VMC significantly reduces variational bias and achieves ground-state energies surpassing those of fixed-node diffusion Monte Carlo (DMC). A key feature is that the neural network adaptively learns and optimizes nodal structures during energy minimization. We provide qualitative insights into the nodal structure of fermionic wavefunctions by comparing the nodal structures generated by NN-VMC with those obtained from traditional trial functions. Additionally, we reveal spin-resolved radial distributions and electron density profiles, highlighting the versatility and accuracy of NN-VMC. This work underscores the potential of machine learning to advance quantum simulations and deepen our understanding of strongly correlated systems.
We apply a variational Ansatz based on neural networks to the problem of spin-
1/2 fermions in a harmonic trap interacting through a short distance potential. We showed that standard machine learning techniques lead to a quick convergence to the ground state, especially in weakly coupled cases. Higher couplings can be handled efficiently by increasing the strength of interactions during "training".