9 papers
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang +7
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow…
Domain-Aware Quantum Circuit for QML
Gurinder Singh, Thaddeus Pellegrini, Kenneth M. Merz
Designing parameterized quantum circuits (PQCs) that are expressive, trainable, and robust to hardware noise is a central challenge for quantum machine learning (QML) on noisy inte…
Improved parameter initialization for the (local) unitary cluster Jastrow ansatz
Wan-Hsuan Lin, Fangchun Liang, Mario Motta +3
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination o…
Quantum Algorithm for Protein Structure Prediction Using the Face-Centered Cubic Lattice
Rui-Hao Li, Hakan Doga, Bryan Raubenolt +16
In this work, we present the first implementation of the face-centered cubic (FCC) lattice model for protein structure prediction with a quantum algorithm. Our motivation to encode…
Improving GANs by leveraging the quantum noise from real hardware
Hongni Jin, Kenneth M. Merz
We propose a novel approach to generative adversarial networks (GANs) in which the standard i.i.d. Gaussian latent prior is replaced or hybridized with a quantum-correlated prior d…
Quantum-Centric Alchemical Free Energy Calculations
Milana Bazayeva, Zhen Li, Danil Kaliakin +4
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration inter…