A Universal Graph Deep Learning Interatomic Potential for the Periodic Table

materialsvirtuallab/m3gnet 5 Feb 2022

Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations.

Materials Science Chemical Physics

0.07 stars / hour

Machine learning potentials for complex aqueous systems made simple

MarsalekGroup/aml 31 May 2021

Finally, we demonstrate the capabilities of our approach for the description of water on the rutile titanium dioxide (110) surface to analyze the structure and mobility of water on this surface.

Chemical Physics

0.05 stars / hour

QuanEstimation: An open-source toolkit for quantum parameter estimation

QuanEstimation/QuanEstimation 31 May 2022

Quantum parameter estimation promises a high-precision measurement in theory, however, how to design the optimal scheme in a specific scenario, especially under a practical condition, is still a serious problem that needs to be solved case by case due to the existence of multiple mathematical bounds and optimization methods.

Quantum Physics High Energy Physics - Theory Computational Physics

0.03 stars / hour

Simulating the Sycamore quantum supremacy circuits

jcmgray/cotengra 4 Mar 2021

We propose a general tensor network method for simulating quantum circuits.

Quantum Physics Computational Physics

0.03 stars / hour

A comprehensive and fair comparison of two neural operators (with practical extensions) based on FAIR data

lululxvi/deepxde 10 Nov 2021

Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and engineering.

Computational Physics

0.03 stars / hour

Investigating Quantum Approximate Optimization Algorithms under Bang-bang Protocols

google-research/google-research 27 May 2020

The quantum approximate optimization algorithm (QAOA) is widely seen as a possible usage of noisy intermediate-scale quantum (NISQ) devices.

Quantum Physics

0.03 stars / hour

Automated discovery of superconducting circuits and its application to 4-local coupler design

ljvmiranda921/pyswarms 6 Dec 2019

Superconducting circuits have emerged as a promising platform to build quantum processors.

Quantum Physics

0.03 stars / hour

High-dimensional Bayesian Optimization of Hyperparameters for an Attention-based Network to Predict Materials Property: a Case Study on CrabNet using Ax and SAASBO

sparks-baird/auto-paper 19 Mar 2022

We optimize 23 hyperparameters of a materials informatics model, Compositionally-Restricted Attention-Based Network (CrabNet), over 100 adaptive design iterations using two models within the Adaptive Experimentation (Ax) Platform.

Materials Science

0.03 stars / hour

OpenQAOA -- An SDK for QAOA

entropicalabs/openqaoa 17 Oct 2022

We introduce OpenQAOA, a Python open-source multi-backend Software Development Kit to create, customise, and execute the Quantum Approximate Optimisation Algorithm (QAOA) on Noisy Intermediate-Scale Quantum (NISQ) devices and simulators.

Quantum Physics

0.03 stars / hour

ELECTRODE: An electrochemistry package for atomistic simulations

lammps/lammps 29 Mar 2022

Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat.

Chemical Physics Computational Physics

0.02 stars / hour