Mohamed Hibat-Allah

Mohamed Hibat-Allah, Roger G. Melko, Juan Carrasquilla

Recurrent neural networks (RNNs) are a class of neural networks that have emerged from the paradigm of artificial intelligence and has enabled lots of interesting advances in the field of natural language processing. Interestingly, these architectures were shown to be powerful ansatze to approximate the ground state of quantum systems. Here, we build over the results of [Phys. Rev. Research 2, 023358 (2020)] and construct a more powerful RNN wave function ansatz in two dimensions. We use symmetry and annealing to obtain accurate estimates of ground state energies of the two-dimensional (2D) Heisenberg model, on the square lattice and on the triangular lattice. We show that our method is superior to Density Matrix Renormalisation Group (DMRG) for system sizes larger than or equal to $14 \times 14$ on the triangular lattice.

Mohamed Hibat-Allah, Roger G. Melko, Juan Carrasquilla

Recurrent neural networks (RNNs), originally developed for natural language processing, hold great promise for accurately describing strongly correlated quantum many-body systems. Here, we employ 2D RNNs to investigate two prototypical quantum many-body Hamiltonians exhibiting topological order. Specifically, we demonstrate that RNN wave functions can effectively capture the topological order of the toric code and a Bose-Hubbard spin liquid on the kagome lattice by estimating their topological entanglement entropies. We also find that RNNs favor coherent superpositions of minimally-entangled states over minimally-entangled states themselves. Overall, our findings demonstrate that RNN wave functions constitute a powerful tool to study phases of matter beyond Landau's symmetry-breaking paradigm.

Mohamed Hibat-Allah, Marta Mauri, Juan Carrasquilla et al.

Generative modeling has seen a rising interest in both classical and quantum machine learning, and it represents a promising candidate to obtain a practical quantum advantage in the near term. In this study, we build over a proposed framework for evaluating the generalization performance of generative models, and we establish the first quantitative comparative race towards practical quantum advantage (PQA) between classical and quantum generative models, namely Quantum Circuit Born Machines (QCBMs), Transformers (TFs), Recurrent Neural Networks (RNNs), Variational Autoencoders (VAEs), and Wasserstein Generative Adversarial Networks (WGANs). After defining four types of PQAs scenarios, we focus on what we refer to as potential PQA, aiming to compare quantum models with the best-known classical algorithms for the task at hand. We let the models race on a well-defined and application-relevant competition setting, where we illustrate and demonstrate our framework on 20 variables (qubits) generative modeling task. Our results suggest that QCBMs are more efficient in the data-limited regime than the other state-of-the-art classical generative models. Such a feature is highly desirable in a wide range of real-world applications where the available data is scarce.

Kaitlin Gili, Mohamed Hibat-Allah, Marta Mauri et al.

In recent proposals of quantum circuit models for generative tasks, the discussion about their performance has been limited to their ability to reproduce a known target distribution. For example, expressive model families such as Quantum Circuit Born Machines (QCBMs) have been almost entirely evaluated on their capability to learn a given target distribution with high accuracy. While this aspect may be ideal for some tasks, it limits the scope of a generative model's assessment to its ability to memorize data rather than generalize. As a result, there has been little understanding of a model's generalization performance and the relation between such capability and the resource requirements, e.g., the circuit depth and the amount of training data. In this work, we leverage upon a recently proposed generalization evaluation framework to begin addressing this knowledge gap. We first investigate the QCBM's learning process of a cardinality-constrained distribution and see an increase in generalization performance while increasing the circuit depth. In the 12-qubit example presented here, we observe that with as few as 30% of the valid data in the training set, the QCBM exhibits the best generalization performance toward generating unseen and valid data. Lastly, we assess the QCBM's ability to generalize not only to valid samples, but to high-quality bitstrings distributed according to an adequately re-weighted distribution. We see that the QCBM is able to effectively learn the reweighted dataset and generate unseen samples with higher quality than those in the training set. To the best of our knowledge, this is the first work in the literature that presents the QCBM's generalization performance as an integral evaluation metric for quantum generative models, and demonstrates the QCBM's ability to generalize to high-quality, desired novel samples.

Juan Carrasquilla, Mohamed Hibat-Allah, Estelle Inack et al.

Binary neural networks, i.e., neural networks whose parameters and activations are constrained to only two possible values, offer a compelling avenue for the deployment of deep learning models on energy- and memory-limited devices. However, their training, architectural design, and hyperparameter tuning remain challenging as these involve multiple computationally expensive combinatorial optimization problems. Here we introduce quantum hypernetworks as a mechanism to train binary neural networks on quantum computers, which unify the search over parameters, hyperparameters, and architectures in a single optimization loop. Through classical simulations, we demonstrate that our approach effectively finds optimal parameters, hyperparameters and architectural choices with high probability on classification problems including a two-dimensional Gaussian dataset and a scaled-down version of the MNIST handwritten digits. We represent our quantum hypernetworks as variational quantum circuits, and find that an optimal circuit depth maximizes the probability of finding performant binary neural networks. Our unified approach provides an immense scope for other applications in the field of machine learning.

Shoummo Ahsan Khandoker, Jawaril Munshad Abedin, Mohamed Hibat-Allah

Combinatorial optimization problems can be solved by heuristic algorithms such as simulated annealing (SA) which aims to find the optimal solution within a large search space through thermal fluctuations. The algorithm generates new solutions through Markov-chain Monte Carlo techniques. This sampling scheme can result in severe limitations, such as slow convergence and a tendency to stay within the same local search space at small temperatures. To overcome these shortcomings, we use the variational classical annealing (VCA) framework that combines autoregressive recurrent neural networks (RNNs) with traditional annealing to sample solutions that are uncorrelated. In this paper, we demonstrate the potential of using VCA as an approach to solving real-world optimization problems. We explore VCA's performance in comparison with SA at solving three popular optimization problems: the maximum cut problem (Max-Cut), the nurse scheduling problem (NSP), and the traveling salesman problem (TSP). For all three problems, we find that VCA outperforms SA on average in the asymptotic limit by one or more orders of magnitude in terms of relative error. Interestingly, we reach large system sizes of up to $256$ cities for the TSP. We also conclude that in the best case scenario, VCA can serve as a great alternative when SA fails to find the optimal solution.

Asif Bin Ayub, Amine Mohamed Aboussalah, Mohamed Hibat-Allah

Neural Quantum States based on autoregressive recurrent neural network (RNN) wave functions enable efficient sampling without Markov-chain autocorrelation, but standard RNN architectures are biased toward finite-length correlations and can fail on states with long-range dependencies. A common response is to adopt transformer-style self-attention, but this typically comes with substantially higher computational and memory overhead. Here we introduce dilated RNN wave functions, where recurrent units access distant sites through dilated connections, injecting an explicit long-range inductive bias while retaining a favorable $\mathcal{O}(N \log N)$ forward pass scaling. We show analytically that dilation changes the correlation geometry and can induce power-law correlation scaling in a simplified linearized and perturbative setting. Numerically, for the critical 1D transverse-field Ising model, dilated RNNs reproduce the expected power-law connected two-point correlations in contrast to the exponential decay typical of conventional RNN ansätze. We further show that the dilated RNN accurately approximates the one-dimensional Cluster state, a paradigmatic example with long-range conditional correlations that has previously been reported to be challenging for RNN-based wave functions. These results highlight dilation as a simple geometric mechanism for building correlation-aware autoregressive neural quantum states.

Ejaaz Merali, Mohamed Hibat-Allah, Mohammad Kohandel et al.

Neural-network quantum states have emerged as a powerful variational framework for quantum many-body systems, with recent progress often driven by massively parallel architectures such as transformers. Recurrent neural network quantum states, however, are frequently regarded as intrinsically sequential and therefore less scalable. Here we revisit this view by showing that modern recurrent architectures can support fast, accurate, and computationally accessible neural quantum state simulations. Using autoregressive recurrent wave functions together with recent advances in parallelizable recurrence, we develop variational ansätze, called parallel scan recurrent neural quantum states (PSR-NQS), which can be trained efficiently within variational Monte Carlo in one and two spatial dimensions. We demonstrate accurate benchmark results and show that, with iterative retraining, our approach reaches two-dimensional spin lattices as large as $52\times52$ while remaining in agreement with available quantum Monte Carlo data. Our results establish recurrent architectures as a practical and promising route toward scalable neural quantum state simulations with modest computational resources.

Shoummo Ahsan Khandoker, Estelle M. Inack, Mohamed Hibat-Allah

Understanding the principles of protein folding is a cornerstone of computational biology, with implications for drug design, bioengineering, and the understanding of fundamental biological processes. Lattice protein folding models offer a simplified yet powerful framework for studying the complexities of protein folding, enabling the exploration of energetically optimal folds under constrained conditions. However, finding these optimal folds is a computationally challenging combinatorial optimization problem. In this work, we introduce a novel upper-bound training scheme that employs masking to identify the lowest-energy folds in two-dimensional Hydrophobic-Polar (HP) lattice protein folding. By leveraging Dilated Recurrent Neural Networks (RNNs) integrated with an annealing process driven by temperature-like fluctuations, our method accurately predicts optimal folds for benchmark systems of up to 60 beads. Our approach also effectively masks invalid folds from being sampled without compromising the autoregressive sampling properties of RNNs. This scheme is generalizable to three spatial dimensions and can be extended to lattice protein models with larger alphabets. Our findings emphasize the potential of advanced machine learning techniques in tackling complex protein folding problems and a broader class of constrained combinatorial optimization challenges.

Mahmud Ashraf Shamim, Moshiur Rahman, Mohamed Hibat-Allah et al.

Despite extensive study, the phase structure of the wavefunctions in frustrated Heisenberg antiferromagnets (HAF) is not yet systematically characterized. In this work, we represent the Hilbert space of an HAF as a weighted graph, which we term the Hilbert graph (HG), whose vertices are spin configurations and whose edges are generated by off-diagonal spin-flip terms of the Heisenberg Hamiltonian, with weights set by products of wavefunction amplitudes. Holding the amplitudes fixed and restricting phases to $\mathbb{Z}_2$ values, the phase-dependent variational energy can be recast as a classical Ising antiferromagnet on the HG, so that phase reconstruction of the ground state reduces to a weighted Max-Cut instance. This shows that phase reconstruction HAF is worst-case NP-hard and provides a direct link between wavefunction sign structure and combinatorial optimization.

Jake McNaughton, Mohamed Hibat-Allah

Neural-network quantum states (NQS) are powerful neural-network ansätzes that have emerged as promising tools for studying quantum many-body physics through the lens of the variational principle. These architectures are known to be systematically improvable by increasing the number of parameters. Here we demonstrate an Adaptive scheme to optimize NQSs, through the example of recurrent neural networks (RNN), using a fraction of the computation cost while reducing training fluctuations and improving the quality of variational calculations targeting ground states of prototypical models in one- and two-spatial dimensions. This Adaptive technique reduces the computational cost through training small RNNs and reusing them to initialize larger RNNs. This work opens up the possibility for optimizing graphical processing unit (GPU) resources deployed in large-scale NQS simulations.

Mohamed Hibat-Allah, Estelle M. Inack, Roeland Wiersema et al.

Many important challenges in science and technology can be cast as optimization problems. When viewed in a statistical physics framework, these can be tackled by simulated annealing, where a gradual cooling procedure helps search for groundstate solutions of a target Hamiltonian. While powerful, simulated annealing is known to have prohibitively slow sampling dynamics when the optimization landscape is rough or glassy. Here we show that by generalizing the target distribution with a parameterized model, an analogous annealing framework based on the variational principle can be used to search for groundstate solutions. Modern autoregressive models such as recurrent neural networks provide ideal parameterizations since they can be exactly sampled without slow dynamics even when the model encodes a rough landscape. We implement this procedure in the classical and quantum settings on several prototypical spin glass Hamiltonians, and find that it significantly outperforms traditional simulated annealing in the asymptotic limit, illustrating the potential power of this yet unexplored route to optimization.