Koustubh Phalak

Koustubh Phalak, Swaroop Ghosh

In this paper, we propose shot optimization method for QML models at the expense of minimal impact on model performance. We use classification task as a test case for MNIST and FMNIST datasets using a hybrid quantum-classical QML model. First, we sweep the number of shots for short and full versions of the dataset. We observe that training the full version provides 5-6% higher testing accuracy than short version of dataset with up to 10X higher number of shots for training. Therefore, one can reduce the dataset size to accelerate the training time. Next, we propose adaptive shot allocation on short version dataset to optimize the number of shots over training epochs and evaluate the impact on classification accuracy. We use a (a) linear function where the number of shots reduce linearly with epochs, and (b) step function where the number of shots reduce in step with epochs. We note around 0.01 increase in loss and around 4% (1%) reduction in testing accuracy for reduction in shots by up to 100X (10X) for linear (step) shot function compared to conventional constant shot function for MNIST dataset, and 0.05 increase in loss and around 5-7% (5-7%) reduction in testing accuracy with similar reduction in shots using linear (step) shot function on FMNIST dataset. For comparison, we also use the proposed shot optimization methods to perform ground state energy estimation of different molecules and observe that step function gives the best and most stable ground state energy prediction at 1000X less number of shots.

Collin Beaudoin, Koustubh Phalak, Swaroop Ghosh

Quantum circuit transformation aims to produce equivalent circuits while optimizing for various aspects such as circuit depth, gate count, and compatibility with modern Noisy Intermediate Scale Quantum (NISQ) devices. There are two techniques for circuit transformation. The first is a rule-based approach that greedily cancels out pairs of gates that equate to the identity unitary operation. Rule-based approaches are used in quantum compilers such as Qiskit, tket, and Quilc. The second is a search-based approach that tries to find an equivalent quantum circuit by exploring the quantum circuits search space. Search-based approaches typically rely on machine learning techniques such as generative models and Reinforcement Learning (RL). In this work, we propose AltGraph, a novel search-based circuit transformation approach that generates equivalent quantum circuits using existing generative graph models. We use three main graph models: DAG Variational Autoencoder (D-VAE) with two variants: Gated Recurrent Unit (GRU) and Graph Convolutional Network (GCN), and Deep Generative Model for Graphs (DeepGMG) that take a Direct Acyclic Graph (DAG) of the quantum circuit as input and output a new DAG from which we reconstruct the equivalent quantum circuit. Next, we perturb the latent space to generate equivalent quantum circuits some of which may be more compatible with the hardware coupling map and/or enable better optimization leading to reduced gate count and circuit depth. AltGraph achieves on average a 37.55% reduction in the number of gates and a 37.75% reduction in the circuit depth post-transpiling compared to the original transpiled circuit with only 0.0074 Mean Squared Error (MSE) in the density matrix.

Koustubh Phalak, Junde Li, Swaroop Ghosh

Training Quantum Neural Networks (QNNs) on large amount of classical data can be both time consuming as well as expensive. Higher amount of training data would require higher number of gradient descent steps to reach convergence. This, in turn would imply that the QNN will require higher number of quantum executions, thereby driving up its overall execution cost. In this work, we propose performing the dataset distillation process for QNNs, where we use a novel quantum variant of classical LeNet model containing residual connection and trainable Hermitian observable in the Parametric Quantum Circuit (PQC) of the QNN. This approach yields highly informative yet small number of training data at similar performance as the original data. We perform distillation for MNIST and Cifar-10 datasets, and on comparison with classical models observe that both the datasets yield reasonably similar post-inferencing accuracy on quantum LeNet (91.9% MNIST, 50.3% Cifar-10) compared to classical LeNet (94% MNIST, 54% Cifar-10). We also introduce a non-trainable Hermitian for ensuring stability in the distillation process and note marginal reduction of up to 1.8% (1.3%) for MNIST (Cifar-10) dataset.

Collin Beaudoin, Koustubh Phalak, Swaroop Ghosh

Identification and verification of molecular properties such as side effects is one of the most important and time-consuming steps in the process of molecule synthesis. For example, failure to identify side effects before submission to regulatory groups can cost millions of dollars and months of additional research to the companies. Failure to identify side effects during the regulatory review can also cost lives. The complexity and expense of this task have made it a candidate for a machine learning-based solution. Prior approaches rely on complex model designs and excessive parameter counts for side effect predictions. We believe reliance on complex models only shifts the difficulty away from chemists rather than alleviating the issue. Implementing large models is also expensive without prior access to high-performance computers. We propose a heuristic approach that allows for the utilization of simple neural networks, specifically the recurrent neural network, with a 98+% reduction in the number of required parameters compared to available large language models while still obtaining near identical results as top-performing models.