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At least 181 records · Page 10

Quantum circuit fidelity estimation using machine learning

The computational power of real-world quantum computers is limited by errors. When using quantum computers to perform algorithms which cannot be efficiently simulated classically, it is important to quantify the accuracy with which the computation has been performed. In this work, we introduce a machine learning-based technique to estimate the fidelity between the state produced by a noisy quantum circuit and the target state corresponding to ideal noise-free computation. Our machine learning model is trained in a supervised manner, using smaller or simpler circuits for which the fidelity can be estimated using other techniques like direct fidelity estimation and quantum state tomography. Here we demonstrate that, for simulated random quantum circuits with a realistic noise model, the trained model can predict the fidelities of more complicated circuits for which such methods are infeasible. In particular, we show that the trained model may make predictions for circuits with higher degrees of entanglement than were available in the training set and that the model may make predictions for non-Clifford circuits even when the training set included only Clifford-reducible circuits. This empirical demonstration suggests classical machine learning may be useful for making predictions about beyond-classical quantum circuits for some non-trivial problems.

97 MATHEMATICS AND COMPUTING↗

Advancing energy storage through solubility prediction: leveraging the potential of deep learning

Solubility prediction plays a crucial role in energy storage applications, such as redox flow batteries, because it directly affects the efficiency and reliability. Researchers have developed various methods that utilize quantum calculations and descriptors to predict the aqueous solubilities of organic molecules. Notably, machine learning models based on descriptors have shown promise for solubility prediction. As deep learning tools, graph neural networks (GNNs) have emerged to capture complex structure–property relationships for material property prediction. Specifically, MolGAT, a type of GNN model, was designed to incorporate n-dimensional edge attributes, enabling the modeling of intricacies in molecular graphs and enhancing the prediction capabilities. In a previous study, MolGAT successfully screened 23 467 promising redox-active molecules from a database of over 500 000 compounds, based on redox potential predictions. This study focused on applying the MolGAT model to predict the aqueous solubility (log S) of a broad range of organic compounds, including those previously screened for redox activity. The model was trained on a diverse sample of 8494 organic molecules from AqSolDB and benchmarked against literature data, demonstrating superior accuracy compared with other state of the art graph-based and descriptor-based models. Subsequently, the trained MolGAT model was employed to screen redox-active organic compounds identified in the first phase of high-throughput virtual screening, targeting favorable solubility in energy storage applications. The second round of screening, which considered solubility, yielded 12 332 promising redox-active and soluble organic molecules suitable for use in aqueous redox flow batteries. Thus, the two-phase high-throughput virtual screening approach utilizing MolGAT, specifically trained for redox potential and solubility, is an effective strategy for selecting suitable intrinsically soluble redox-active molecules from extensive databases, potentially advancing energy storage through reliable material development. This indicates that the model is reliable for predicting the solubility of various molecules and provides valuable insights for energy storage, pharmaceutical, environmental, and chemical applications.

25 ENERGY STORAGE↗

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation

The combination of neural networks and quantum Monte Carlo methods has arisen as a promising path forward for highly accurate electronic structure calculations. Previous proposals have combined equivariant neural network layers with a final antisymmetric layer in order to satisfy the antisymmetry requirements of the electronic wavefunction. However, to date it is unclear if one can represent antisymmetric functions of physical interest, and it is difficult to precisely measure the expressiveness of the antisymmetric layer. Here, this work attempts to address this problem by introducing explicitly antisymmetrized universal neural network layers. This approach has a computational cost which increases factorially with respect to the system size, but we are nonetheless able to apply it to small systems to better understand how the structure of the antisymmetric layer affects its performance. We first introduce a generic antisymmetric (GA) neural network layer, which we use to replace the entire antisymmetric layer of the highly accurate ansatz known as the FermiNet. We demonstrate that the resulting FermiNet-GA architecture can yield effectively the exact ground state energy for small atoms and molecules. We then consider a factorized antisymmetric (FA) layer which more directly generalizes the FermiNet by replacing the products of determinants with products of antisymmetrized neural networks. We find, interestingly, that the resulting FermiNet-FA architecture does not significantly outperform the FermiNet. This strongly suggests that the sum of products of antisymmetries is a key limiting aspect of the FermiNet architecture. To explore this further, we investigate a slight modification of the FermiNet, called the full determinant mode, which replaces each product of determinants with a single combined determinant. We find that the full single-determinant FermiNet closes a large part of the gap between the standard single-determinant FermiNet and FermiNet-GA on small atomic and molecular problems. Surprisingly, on the nitrogen molecule at a dissociating bond length of 4.0 Bohr, the full single-determinant FermiNet can outperform the largest standard FermiNet calculation with 64 determinants.

97 MATHEMATICS AND COMPUTING↗

Investigating parameter trainability in the SNAP-displacement protocol of a qudit system

Here, in this study, we explore the universality of Selective Number-dependent Arbitrary Phase (SNAP) and Displacement gates for quantum control in qudit-based systems. However, optimizing the parameters of these gates poses a challenging task. Our main focus is to investigate the sensitivity of training any of the SNAP parameters in the SNAP-Displacement protocol. We analyze conditions that could potentially lead to the Barren Plateau problem in a qudit system and draw comparisons with multi-qubit systems. The parameterized ansatz we consider consists of blocks, where each block is composed of hardware operations, namely SNAP and Displacement gates [Fösel et al 2020 Efficient cavity control with snap gates arXiv:2004.14256]. Applying Variational Quantum algorithm (VQA) with observable and gate cost functions, we utilize techniques similar to those in [McClean et al 2018 Barren plateaus in quantum neural network training landscapes Nat. Commun.9 1–6] and [Cerezo et al 2021 Cost function dependent barren plateaus in shallow parametrized quantum circuits. Nat. Commun.12 1–12] along with the concept of t − design. Through this analysis, we make the following key observations: (a) The trainability of a SNAP-parameter does not exhibit a preference for any particular direction within our cost function landscape, (b) By leveraging the first and second moments properties of Haar measures, we establish new lemmas concerning the expectation of certain polynomial functions, and (c) utilizing these new lemmas, we identify a general condition that indicates an expected trainability advantage in a qudit system when compared to multi-qubit systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Neural simulation-based inference of the Higgs trilinear self-coupling via off-shell Higgs production

One of the forthcoming major challenges in particle physics is the experimental determination of the Higgs trilinear self-coupling. While efforts have largely focused on on-shell double- and single-Higgs production in proton-proton collisions, off-shell Higgs production has also been proposed as a valuable complementary probe. In this article, we design a hybrid neural simulation-based inference (NSBI) approach to construct a likelihood of the Higgs signal incorporating modifications from the Standard Model effective field theory (SMEFT), relevant background processes, and quantum interference effects. It leverages the training efficiency of matrix-element-enhanced techniques, which are vital for robust SMEFT applications, while also incorporating the practical advantages of classification-based methods for effective background estimates. We demonstrate that our NSBI approach achieves sensitivity close to the theoretical optimum and provide expected constraints for the high-luminosity upgrade of the Large Hadron Collider. While we primarily concentrate on the Higgs trilinear self-coupling, we also consider constraints on other SMEFT operators that affect off-shell Higgs production.

Ghosh, Aishik [Univ. of California, Irvine, CA (Un↗

Rotational and reflectional equivariant convolutional neural network for data-limited applications: Multiphase flow demonstration

This article deals with approximating steady-state particle-resolved fluid flow around a fixed particle of interest under the influence of randomly distributed stationary particles in a dispersed multiphase setup using convolutional neural network (CNN). The considered problem involves rotational symmetry about the mean velocity (streamwise) direction. Thus, this work enforces this symmetry using SE(3)-equivariant, special Euclidean group of dimension 3, CNN architecture, which is translation and three-dimensional rotation equivariant. This study mainly explores the generalization capabilities and benefits of a SE(3)-equivariant network. Accurate synthetic flow fields for Reynolds number and particle volume fraction combinations spanning over a range of [86.22, 172.96] and [0.11, 0.45], respectively, are produced with careful application of symmetry-aware data-driven approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Learning to identify electrons

In this report we investigate whether state-of-the-art classification features commonly used to distinguish electrons from jet backgrounds in collider experiments are overlooking valuable information. A deep convolutional neural network analysis of electromagnetic and hadronic calorimeter deposits is compared to the performance of typical features, revealing a ≈ 5% gap which indicates that these lower-level data do contain untapped classification power. To reveal the nature of this unused information, we use a recently developed technique to map the deep network into a space of physically interpretable observables. We identify two simple calorimeter observables which are not typically used for electron identification, but which mimic the decisions of the convolutional network and nearly close the performance gap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Improving the NOvA 3-Flavour Neutrino Oscillation Analysis

NOvA is a long-baseline neutrino experiment studying neutrino oscillations, a quantum mechanical interference phenomena where the observed neutrino flavour differs from that measured earlier, stemming from neutrino mass and flavour states mixing. NOvA consists of two functionally identical tracking calorimeter detectors deployed in the Fermilab NuMI beam. Both detectors are placed 14.6 mrad off the beam axis to achieve a narrow energy peak at 1.8 GeV at an oscillation maximum. The NOvA 3-flavour oscillation analysis measures the neutrino oscillation parameters sin2θ23 and ∆m232 as well as sets limit to δCP , the octant of θ23 and the sign of ∆m32. The event selection for 3-flavour neutrino oscillation analysis ensures the maximum quantity of signal is made available and a minimal amount of background is present. The current disappearance analysis selection has an efficiency of 80% for selecting νμ CC events, and with some improvements additional events could be recovered into the analysis to improve the sensitivity to the aforementioned oscillation parameters. In an effort to recover the currently rejected signal event to the analysis, these events were trained in a classification neural network. The aim of the network was to divide the data into signal (νμ CC events) and background (NC and νe CC events). The highest performing network gave an additional figure of merit gain of 2.34 increasing the sensitivity by 4.3% in effective POT equal to 33 days of additional data taking. This was compared to changing the current particle identification event selection cuts, the best result out of the tested cut combinations gave an additional FOM of 3.36 equal to 3.7% increase in effective POT equivalent to 28 days of data taking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Subtleties in the trainability of quantum machine learning models

A new paradigm for data science has emerged, with quantum data, quantum models, and quantum computational devices. This field, called quantum machine learning (QML), aims to achieve a speedup over traditional machine learning for data analysis. However, its success usually hinges on efficiently training the parameters in quantum neural networks, and the field of QML is still lacking theoretical scaling results for their trainability. Some trainability results have been proven for a closely related field called variational quantum algorithms (VQAs). While both fields involve training a parametrized quantum circuit, there are crucial differences that make the results for one setting not readily applicable to the other. In this work, we bridge the two frameworks and show that gradient scaling results for VQAs can also be applied to study the gradient scaling of QML models. Our results indicate that features deemed detrimental for VQA trainability can also lead to issues such as barren plateaus in QML. Consequently, our work has implications for several QML proposals in the literature. In addition, we provide theoretical and numerical evidence that QML models exhibit further trainability issues not present in VQAs, arising from the use of a training dataset. We refer to these as dataset-induced barren plateaus. These results are most relevant when dealing with classical data, as here the choice of embedding scheme (i.e., the map between classical data and quantum states) can greatly affect the gradient scaling.

97 MATHEMATICS AND COMPUTING↗

Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach

Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the surrounding water molecules play a key role in driving conformational changes of this macromolecule. In this study, we explore the solvation behavior of PEG under mechanical strain using molecular dynamics simulations, with an interatomic potential obtained from machine learning. Our focus is on the transition from the favored coil-like conformation to an extended one under external force. Through analyses of radial distribution functions, hydrogen bonding, and solvation dynamics, we uncover how mechanical stretching influences the local hydration environment. Furthermore, we disentangle the enthalpic and entropic contributions to the conformational stability of PEG in water. Surprisingly, our neural network potential model identifies dewetting of PEG C-atoms, and not water H-bonding with PEG O-atoms, as the main enthalpic driving force for the coiling of PEG in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,2 1 A and 1 3 A states of NH 3 using neural networks

Global coupled three-state two-channel potential energy and property/interaction (dipole and spin–orbit coupling) surfaces for the dissociation of NH 3 (Ã) into NH + H 2 and NH 2 + H are reported. The permutational invariant polynomial-neural network approach is used to simultaneously fit and diabatize the electronic Hamiltonian by fitting the energies, energy gradients, and derivative couplings of the two coupled lowest-lying singlet states as well as fitting the energy and energy gradients of the lowest-lying triplet state. The key issue in fitting property matrix elements in the diabatic basis is that the diabatic surfaces must be smooth, that is, the diabatization must remove spikes in the original adiabatic property surfaces attributable to the switch of electronic wavefunctions at the conical intersection seam. Here, we employ the fit potential energy matrix to transform properties in the adiabatic representation to a quasi-diabatic representation and remove the discontinuity near the conical intersection seam. The property matrix elements can then be fit with smooth neural network functions. The coupled potential energy surfaces along with the dipole and spin–orbit coupling surfaces will enable more accurate and complete treatment of optical transitions, as well as nonadiabatic internal conversion and intersystem crossing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Viability of perturbative expansion for quantum field theories on neurons

Neural Network (NN) architectures that break statistical independence of parameters have been proposed as a new approach for simulating local quantum field theories (QFTs) [1]. In the infinite neuron number limit, single-layer NNs can exactly reproduce QFT results. This paper examines the viability of this architecture for perturbative calculations of local QFTs for finite neuron number N using scalar ϕ 4 theory in d Euclidean dimensions as an example. We find that the renormalized O(1/N ) corrections to two-and four-point correlators yield perturbative series which are sensitive to the UV cut-off and therefore have a weak convergence. We propose a modification to the architecture to improve this convergence and discuss constraints on the parameters of the theory and the scaling of N which allow us to extract accurate field theory results.

Sen, Srimoyee [Iowa State University, Ames, IA (Un↗

Predicting nonequilibrium Green’s function dynamics and photoemission spectra via nonlinear integral operator learning

Understanding the dynamics of nonequilibrium quantum many-body systems is an important research topic in a wide range of fields across condensed matter physics, quantum optics, and high-energy physics. However, numerical studies of large-scale nonequilibrium phenomena in realistic materials face serious challenges due to intrinsic high-dimensionality of quantum many-body problems and the absence of time-invariance. The nonequilibrium properties of many-body systems can be described by the dynamics of the correlator, or the Green's function of the system, whose time evolution is given by a high-dimensional system of integro-differential equations, known as the Kadanoff–Baym equations (KBEs). The time-convolution term in KBEs, which needs to be recalculated at each time step, makes it difficult to perform long-time numerical simulation. In this paper, we develop an operator-learning framework based on recurrent neural networks (RNNs) to address this challenge. We utilize RNNs to learn the nonlinear mapping between Green's functions and convolution integrals in KBEs. By using the learned operators as a surrogate model in the KBE solver, we obtain a general machine-learning scheme for predicting the dynamics of nonequilibrium Green's functions. Besides significant savings per each time step, the new methodology reduces the temporal computational complexity from $O(N_t^3)$ to $O(N_t)$ where N t is the number of steps taken in a simulation, thereby making it possible to study large many-body problems which are currently infeasible with conventional KBE solvers. Through various numerical examples, we demonstrate the effectiveness of the operator-learning based approach in providing accurate predictions of physical observables such as the reduced density matrix and time-resolved photoemission spectra. Moreover, our framework exhibits clear numerical convergence and can be easily parallelized, thereby facilitating many possible further developments and applications.

97 MATHEMATICS AND COMPUTING↗

Fantômas unconfined: global QCD fits with Bézier parameterizations

Fantômas is a C++ toolkit for exploring the parametrization dependence of parton distribution functions (PDFs) and other correlator functions in quantum chromodynamics (QCD). Fantômas facilitates the generation of adaptable polynomial parametrizations for PDFs, called metamorphs, to find best-fit PDF solutions and quantify the epistemic uncertainty associated with the parametrizations during their fitting. The method employs Bézier curves as universal approximators for a variety of PDF shapes. Integrated into the xFitter framework for the global QCD analysis, Fantômas provides a foundation for general models of PDFs, while reducing the computational time compared to the approaches utilizing traditional polynomial parametrizations as well as providing an interpretable alternative to neural-network-based models. This paper outlines the structure and practical usage of the Fantômas toolkit, including its inputs, outputs, and implementation within xFitter. It also provides a practical example of using Fantômas for uncertainty quantification as well as the combination of PDF fits into a single ensemble.

Bézier curves↗

Confusion-Driven Machine Learning of Structural Phases of a Flexible, Magnetic Stockmayer Polymer

We use a semisupervised, neural-network-based machine learning technique, the confusion method, to investigate structural transitions in magnetic polymers, which we model as chains of magnetic colloidal nanoparticles characterized by dipole–dipole and Lennard-Jones interactions. As input for the neural network, we use the particle positions and magnetic dipole moments of equilibrium polymer configurations, which we generate via replica-exchange Wang–Landau simulations. We demonstrate that by measuring the classification accuracy of neural networks, we can effectively identify transition points between multiple structural phases without any prior knowledge of their existence or location. We corroborate our findings by investigating relevant conventional order parameters. Our study furthermore examines previously unexplored low-temperature regions of the phase diagram, where we find new structural transitions between highly ordered helicoidal polymer configurations.

36 MATERIALS SCIENCE↗

Learning crystal field parameters using convolutional neural networks

We present a deep machine learning algorithm to extract crystal field (CF) Stevens parameters from thermodynamic data of rare-earth magnetic materials. The algorithm employs a two-dimensional convolutional neural network (CNN) that is trained on magnetization, magnetic susceptibility and specific heat data that is calculated theoretically within the single-ion approximation and further processed using a standard wavelet transformation. We apply the method to crystal fields of cubic, hexagonal and tetragonal symmetry and for both integer and half-integer total angular momentum values J J of the ground state multiplet. We evaluate its performance on both theoretically generated synthetic and previously published experimental data on CeAgSb _2 2 , PrAgSb _2 2 and PrMg _2 2 Cu _9 9 , and find that it can reliably and accurately extract the CF parameters for all site symmetries and values of J J considered. This demonstrates that CNNs provide an unbiased approach to extracting CF parameters that avoids tedious multi-parameter fitting procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ultrafast radiographic imaging and tracking: An overview of instruments, methods, data, and applications

Ultrafast radiographic imaging and tracking (U-RadIT) use state-of-the-art ionizing particle and light sources to experimentally study sub-nanosecond transients or dynamic processes in physics, chemistry, biology, geology, materials science and other fields. These processes are fundamental to modern technologies and applications, such as nuclear fusion energy, advanced manufacturing, communication, and green transportation, which often involve one mole or more atoms and elementary particles, and thus are challenging to compute by using the first principles of quantum physics or other forward models. One of the central problems in U-RadIT is to optimize information yield through, e.g. high-luminosity X-ray and particle sources, efficient imaging and tracking detectors, novel methods to collect data, and large-bandwidth online and offline data processing, regulated by the underlying physics, statistics, and computing power. We review and highlight recent progress in: (a.) Detectors such as high-speed complementary metal-oxide semiconductor (CMOS) cameras, hybrid pixelated array detectors integrated with Timepix4 and other application-specific integrated circuits (ASICs), and digital photon detectors; (b.) U-RadIT modalities such as dynamic phase contrast imaging, dynamic diffractive imaging, and four-dimensional (4D) particle tracking; (c.) U-RadIT data and algorithms such as neural networks and machine learning, and (d.) Applications in ultrafast dynamic material science using XFELs, synchrotrons and laser-driven sources. Hardware-centric approaches to U-RadIT optimization are constrained by detector material properties, low signal-to-noise ratio, high cost and long development cycles of critical hardware components such as ASICs. Interpretation of experimental data, including comparisons with forward models, is frequently hindered by sparse measurements, model and measurement uncertainties, and noise. Alternatively, U-RadIT make increasing use of data science and machine learning algorithms, including experimental implementations of compressed sensing. Machine learning and artificial intelligence approaches, refined by physics and materials information, may also contribute significantly to data interpretation, uncertainty quantification and U-RadIT optimization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗