International Conference on Architectural Support for Programming Languages and Operating Systems (ASPLOS)
CAFQA: A Classical Simulation Bootstrap for Variational Quantum Algorithms
Gokul Subramanian Ravi, Pranav Gokhale, Yi Ding, William Kirby, Kaitlin N. Smith, Jonathan M. Baker, Peter J. Love, Henry Hoffmann, Kenneth R. Brown, Frederic T. Chong
Classical computing plays a critical role in the advancement of quantum frontiers in the NISQ era. In this spirit, this work uses classical simulation to bootstrap Variational Quantum Algorithms (VQAs). VQAs rely upon the iterative optimization of a parameterized unitary circuit (ansatz) with respect to an objective function. Since quantum machines are noisy and expensive resources, it is imperative to classically choose the VQA ansatz initial parameters to be as close to optimal as possible to improve VQA accuracy and accelerate their convergence on today’s devices.
Classical computing plays a critical role in the advancement of quantum frontiers in the NISQ era. In this spirit, this work uses classical simulation to bootstrap Variational Quantum Algorithms (VQAs). VQAs rely upon the iterative optimization of a parameterized unitary circuit (ansatz) with respect to an objective function. Since quantum machines are noisy and expensive resources, it is imperative to classically choose the VQA ansatz initial parameters to be as close to optimal as possible to improve VQA accuracy and accelerate their convergence on today’s devices.
This work tackles the problem of finding a good ansatz initialization for Variational Quantum Algorithms (VQAs), by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA's Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. The scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr2) molecule. With CAFQA's high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable.
Modern day quantum devices are in the NISQ era, meaning that the effects of size restrictions and noise are essential considerations when developing practical quantum algorithms. Recent developments have demonstrated that Variational Quantum Algorithms (VQAs) are an appropriate choice for current era quantum devices. VQAs make use of classical computation to iteratively optimize parameters of a quantum circuit, referred to as the ansatz. These parameters are usually chosen such that a given objective function is minimized. Generally, the cost function to be minimized is computed on a quantum device, and then the parameters are updated using a classical optimizer. One of the most promising VQAs for practical hardware is the Variational Quantum Eigensolver (VQE). VQE uses the expectation value of a given Hamiltonian as the cost function, and the minimal value of this particular cost function corresponds to the minimal eigenvalue of the Hamiltonian.Because evaluating quantum circuits is currently very noisy, developing classical bootstraps that help minimize the number of times a given circuit has to be evaluated is a powerful technique for improving the practicality of VQE. One possible such bootstrapping method is creating an ansatz which can be efficiently simulated on classical computers for restricted parameter values. Once the optimal set of restricted parameters is determined, they can be used as initial parameters for a VQE optimization which has access to the full parameter space. Stabilizer states are states which are generated by a particular group of operators called the Clifford Group. Because of the underlying structure of these operators, circuits consisting of only Clifford operators can be simulated efficiently on classical computers. Clifford Ansatz For Quantum Algorithms (CAFQA) is a proposed classical bootstrap for VQAs that uses ansatzes which reduce to clifford operators for restricted parameter values [1].CAFQA has been shown to produce fairly accurate initialization for VQE applied to molecular Hamiltonians. Motivated by this result, in this paper we seek to analyze the Clifford states that optimize the cost function for a new type of Hamiltonian, namely Transverse Field Ising Hamiltonians. Our primary result is contained in theorem IV.1 which connects the problem of finding the optimal CAFQA initialization to a submodular minimization problem which in turn can be solved in polynomial time.
Variational Quantum Algorithms (VQAs) are iterative algorithms suited to implementation on current-era quantum devices. VQAs employ classical optimization to minimize cost functions evaluated on quantum circuits. However, the extent to which VQAs manage noise is often insufficient for quantum chemistry applications. One method of improving VQAs is through accurate ansatz initialization. The CAFQA (Clifford Ansatz For Quantum Accuracy) protocol runs a discrete search through a classically simulatable subset of the entire state space to find a desirable initialization. Prior work has evaluated CAFQA applied to the Variational Quantum Eigensolver (VQE), a VQA that computes grounds states of a Hamiltonian. Motivated by CAFQA's success, we propose Excited-CAFQA initialization for Variational Quantum Deflation (VQD), a quantum algorithm that extends VQE by allowing the computation of excited states. VQD recursively computes excited states, by constraining the kth state to be orthogonal to the previous k-1 computed energy states via a penalty term appended to the standard VQE cost function. Just as with VQE, the VQD cost function can be efficiently computed classically for the states considered in the discrete CAFQA search, allowing for the discrete CAFQA optimizer to find good initial parameters for each energy level computation. Preliminary evaluation shows that Excited-CAFQA achieves 90 to 99+% accuracy across a variety of bond lengths and excited states for H2 and HeH+ molecular systems.
Variational quantum algorithms (VQAs) can potentially solve practical problems using contemporary Noisy Intermediate Scale Quantum (NISQ) computers. VQAs find near-optimal solutions in the presence of qubit errors by classically optimizing a loss function computed by parameterized quantum circuits. However, developing and testing VQAs is challenging due to the limited availability of quantum hardware, their high error rates, and the significant overhead of classical simulations. Furthermore, VQA researchers must pick the right initialization for circuit parameters, utilize suitable classical optimizer configurations, and deploy appropriate error mitigation methods. Unfortunately, these tasks are done in an ad-hoc manner today, as there are no software tools to configure and tune the VQA hyperparameters.
Variational quantum algorithm (VQA), which is comprised of a classical optimizer and a parameterized quantum circuit, emerges as one of the most promising approaches for harvesting the power of quantum computers in the noisy intermediate scale quantum (NISQ) era. However, the deployment of VQAs on contemporary NISQ devices often faces considerable system and time-dependant noise and prohibitively slow training speeds. On the other hand, the expensive supporting resources and infrastructure make quantum computers extremely keen on high utilization.
Variational quantum algorithms (VQAs) have demonstrated great potentials in the Noisy Intermediate Scale Quantum (NISQ) era. In the workflow of VQA, the parameters of ansatz are iteratively updated to approximate the desired quantum states. We have seen various efforts to draft better ansatz with less gates. Some works consider the physical meaning of the underlying circuits, while others adopt the ideas of neural architecture search (NAS) for ansatz generator. However, these designs do not exploit the full advantages of VQAs. Because most techniques target gate ansatz, and the parameters are usually rotation angles of the gates. In quantum computers, the gate ansatz will eventually be transformed into control signals such as microwave pulses on superconducting qubits. These control pulses need elaborate calibrations to minimize the errors such as over-rotation and under-rotation. In the case of VQAs, this procedure will introduce redundancy, but the variational properties of VQAs can naturally handle problems of over-rotation and under-rotation by updating the amplitude and frequency parameters. Therefore, we propose NAPA, a native-pulse ansatz generator framework for VQAs. We generate native-pulse ansatz with trainable parameters for amplitudes and frequencies. In our proposed NAPA, we are tuning parametric pulses, which are natively supported on NISQ computers. Given the limited availability of gradient-based optimizers for pulse-level quantum programs, we choose to deploy non-gradient optimizers in our framework. To constrain the number of parameters sent to the optimizer, we adopt a progressive way to generate our nativepulse ansatz. Experiments are conducted on both simulators and quantum devices for Variational Quantum Eigensolver (VQE) tasks to envaluate our methods. When adopted on NISQ machines, NAPA obtained improved the performance with decreased latency by an average of 86%. NAPA is able to achieve 96.482% and 99.336% accuracy for VQE tasks on H2 and HeH+ respectively. An average accuracy of 97.27% is achieved for medium-size quantum chemistry tasks on CO2, H2O, and NaH. NAPA also demonstrates advantages on quantum optimization tasks even with considerable noises in NISQ machines.