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, 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.
Nishan Ranabhat, Behnam Javanparast, David Goerz et al.
Portfolio optimization is a routine asset management operation conducted in financial institutions around the world. However, under real-world constraints such as turnover limits and transaction costs, its formulation becomes a mixed-integer nonlinear program that current mixed-integer optimizers often struggle to solve. We propose mapping this problem onto a classical Ising-like Hamiltonian and solving it with Variational Neural Annealing (VNA), via its classical formulation implemented using autoregressive neural networks. We demonstrate that VNA can identify near-optimal solutions for portfolios comprising more than 2,000 assets and yields performance comparable to that of state-of-the-art optimizers, such as Mosek, while exhibiting faster convergence on hard instances. Finally, we present a dynamical finite-size scaling analysis applied to the S&P 500, Russell 1000, and Russell 3000 indices, revealing universal behavior and polynomial annealing time scaling of the VNA algorithm on portfolio optimization problems.
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.