Viki Kumar Prasad

Grier M. Jones, Aviraj Newatia, Alexander Lao et al.

Within quantum machine learning, parametrized quantum circuits provide flexible quantum models, but their performance is often highly task-dependent, making manual circuit design challenging. Alternatively, quantum architecture search algorithms have been proposed to automate the discovery of task-specific parametrized quantum circuits using systematic frameworks. In this work, we propose an evolution-inspired heuristic quantum architecture search algorithm, which we refer to as the local quantum architecture search. The goal of the local quantum architecture search algorithm is to optimize parametrized quantum circuit architectures through a local, probabilistic search over a fixed set of gate-level actions applied to existing circuits. We evaluate the local quantum architecture search algorithm on two synthetic function-fitting regression tasks and two quantum chemistry regression datasets, including the BSE49 dataset of bond separation energies for first- and second-row elements and a dataset of water conformers generated using the data-driven coupled-cluster approach. Using state-vector simulation, our results highlight the applicability of local quantum architecture search algorithm for identifying competitive circuit architectures with desirable performance metrics. Lastly, we analyze the properties of the discovered circuits and demonstrate the deployment of the best-performing model on state-of-the-art quantum hardware.

Grier M. Jones, Viki Kumar Prasad, Ulrich Fekl et al.

In the field of quantum machine learning (QML), parametrized quantum circuits (PQCs) -- constructed using a combination of fixed and tunable quantum gates -- provide a promising hybrid framework for tackling complex machine learning problems. Despite numerous proposed applications, there remains limited exploration of datasets relevant to quantum chemistry. In this study, we investigate the potential benefits and limitations of PQCs on two chemically meaningful datasets: (1) the BSE49 dataset, containing bond separation energies for 49 different classes of chemical bonds, and (2) a dataset of water conformations, where coupled-cluster singles and doubles (CCSD) wavefunctions are predicted from lower-level electronic structure methods using the data-driven coupled-cluster (DDCC) approach. We construct a comprehensive set of 168 PQCs by combining 14 data encoding strategies with 12 variational ans{ä}tze, and evaluate their performance on circuits with 5 and 16 qubits. Our initial analysis examines the impact of circuit structure on model performance using state-vector simulations. We then explore how circuit depth and training set size influence model performance. Finally, we assess the performance of the best-performing PQCs on current quantum hardware, using both noisy simulations ("fake" backends) and real quantum devices. Our findings underscore the challenges of applying PQCs to chemically relevant problems that are straightforward for classical machine learning methods but remain non-trivial for quantum approaches.

Shivesh Prakash, Hans-Arno Jacobsen, Viki Kumar Prasad

We introduce MHNpath, a machine learning-driven retrosynthetic tool designed for computer-aided synthesis planning. Leveraging modern Hopfield networks and novel comparative metrics, MHNpath efficiently prioritizes reaction templates, improving the scalability and accuracy of retrosynthetic predictions. The tool incorporates a tunable scoring system that allows users to prioritize pathways based on cost, reaction temperature, and toxicity, thereby facilitating the design of greener and cost-effective reaction routes. We demonstrate its effectiveness through case studies involving complex molecules from ChemByDesign, showcasing its ability to predict novel synthetic and enzymatic pathways. Furthermore, we benchmark MHNpath against existing frameworks, replicating experimentally validated "gold-standard" pathways from PaRoutes. Our case studies reveal that the tool can generate shorter, cheaper, moderate-temperature routes employing green solvents, as exemplified by compounds such as dronabinol, arformoterol, and lupinine.