Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

NIAID Data Ecosystem2026-05-02 收录

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https://zenodo.org/record/11176824

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This zip file contains datasets for training Behler-Parrinello neural networks using the n2p2 software. Both DFT and VQE training sets are given for both the water monomer and dimer dataset.

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2024-05-10

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

This zip file contains datasets for training Behler-Parrinello neural networks using the n2p2 software. Both DFT and VQE training sets are given for both the water monomer and dimer dataset.

Zenodo2024-05-14 更新00

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

This zip file contains datasets for training Behler-Parrinello neural networks using the n2p2 software. Both DFT and VQE training sets are given for both the water monomer and dimer dataset.

Zenodo2024-05-14 更新00

Quantum Simulation of Molecular Dynamics ProcessesA Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

We explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today.

Figshare2025-07-03 更新00

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

This zip file contains datasets for training Behler-Parrinello neural networks using the n2p2 software. Both DFT and VQE training sets are given for both the water monomer and dimer dataset.

Zenodo2024-05-10 更新00

Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the ord

DataCite Commons2024-12-16 更新30