The simulation of fermionic systems is among the most anticipated applications of quantum computing. We performed several quantum simulations of chemistry with up to one dozen qubits, including modeling the isomerization mechanism of diazene. We also demonstrated error-mitigation strategies based on N-representability that dramatically improve the effective fidelity of our experiments. Our parameterized ansatz circuits realized the Givens rotation approach to noninteracting fermion evolution, which we variationally optimized to prepare the Hartree-Fock wave function. This ubiquitous algorithmic primitive is classically tractable to simulate yet still generates highly entangled states over the computational basis, which allowed us to assess the performance of our hardware and establish a foundation for scaling up correlated quantum chemistry simulations.
The use of quantum computing for machine learning is among the most exciting prospective applications of quantum technologies. However, machine learning tasks where data is provided can be considerably different than commonly studied computational tasks. In this work, we show that some problems that are classically hard to compute can be easily predicted by classical machines learning from data. Using rigorous prediction error bounds as a foundation, we develop a methodology for assessing potential quantum advantage in learning tasks. The bounds are tight asymptotically and empirically predictive for a wide range of learning models. These constructions explain numerical results showing that with the help of data, classical machine learning models can be competitive with quantum models even if they are tailored to quantum problems. We then propose a projected quantum model that provides a simple and rigorous quantum speed-up for a learning problem in the fault-tolerant regime. For near-term implementations, we demonstrate a significant prediction advantage over some classical models on engineered data sets designed to demonstrate a maximal quantum advantage in one of the largest numerical tests for gate-based quantum machine learning to date, up to 30 qubits.
Quantum Neural Networks (QNNs) are a promising variational learning paradigm with applications to near-term quantum processors, however they still face some significant challenges. One such challenge is finding good parameter initialization heuristics that ensure rapid and consistent convergence to local minima of the parameterized quantum circuit landscape. In this work, we train classical neural networks to assist in the quantum learning process, also know as meta-learning, to rapidly find approximate optima in the parameter landscape for several classes of quantum variational algorithms. Specifically, we train classical recurrent neural networks to find approximately optimal parameters within a small number of queries of the cost function for the Quantum Approximate Optimization Algorithm (QAOA) for MaxCut, QAOA for Sherrington-Kirkpatrick Ising model, and for a Variational Quantum Eigensolver for the Hubbard model. By initializing other optimizers at parameter values suggested by the classical neural network, we demonstrate a significant improvement in the total number of optimization iterations required to reach a given accuracy. We further demonstrate that the optimization strategies learned by the neural network generalize well across a range of problem instance sizes. This opens up the possibility of training on small, classically simulatable problem instances, in order to initialize larger, classically intractably simulatable problem instances on quantum devices, thereby significantly reducing the number of required quantum-classical optimization iterations.
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