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Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors
Vikram Sundar, David Gelbwaser-Klimovsky, Alan Aspuru-Guzik
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules…
Quantum Neuron: an elementary building block for machine learning on quantum computers
Yudong Cao, Gian Giacomo Guerreschi, Alán Aspuru-Guzik
Even the most sophisticated artificial neural networks are built by aggregating substantially identical units called neurons. A neuron receives multiple signals, internally combine…
QVECTOR: an algorithm for device-tailored quantum error correction
Peter D. Johnson, Jonathan Romero, Jonathan Olson +2
Current approaches to fault-tolerant quantum computation will not enable useful quantum computation on near-term devices of 50 to 100 qubits. Leading proposals, such as the color c…
Quantum Simulation of Electronic Structure with Linear Depth and Connectivity
Ian D. Kivlichan, Jarrod McClean, Nathan Wiebe +4
As physical implementations of quantum architectures emerge, it is increasingly important to consider the cost of algorithms for practical connectivities between qubits. We show th…
qTorch: The Quantum Tensor Contraction Handler
E. Schuyler Fried, Nicolas P. D. Sawaya, Yudong Cao +3
Classical simulation of quantum computation is necessary for studying the numerical behavior of quantum algorithms, as there does not yet exist a large viable quantum computer on w…
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space
José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp +1
Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up t…