Imagen de Portada

Universal neural network potentials as descriptors: Towards scalable chemical property prediction using quantum and classical computers

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Shiota, Tomoya, Ishihara, Kenji, Mizukami, Wataru
Formato:	Preprint
Publicado:	2024
Materias:	Quantum Physics Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Expanding Universal Machine Learning Interatomic Potentials to 97 Elements Towards Nuclear Applications
por: Kuroda, Naoya, et al.
Publicado: (2026)

Solvent distribution effects on quantum chemical calculations with quantum computers
por: Yoshida, Yuichiro, et al.
Publicado: (2022)

Lowering the Exponential Wall: Accelerating High-Entropy Alloy Catalysts Screening using Local Surface Energy Descriptors from Neural Network Potentials
por: Shiota, Tomoya, et al.
Publicado: (2024)

Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale Simulations
por: Shiota, Tomoya, et al.
Publicado: (2024)

Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems
por: Shiota, Tomoya, et al.
Publicado: (2025)

Optimizing adsorption configurations on alloy surfaces using Tensor Train Optimizer
por: Do, Tuan Minh, et al.
Publicado: (2025)

Ab initio extended Hubbard model of short polyenes for efficient quantum computing
por: Yoshida, Yuichiro, et al.
Publicado: (2024)

Coupled cluster method tailored by quantum selected configuration interaction
por: Erhart, Luca, et al.
Publicado: (2025)

CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
por: Evenseth, Linn, et al.
Publicado: (2026)

Chebyshev Approximated Variational Coupled Cluster for Quantum Computing
por: Erhart, Luca, et al.
Publicado: (2024)

Auxiliary-field quantum Monte Carlo method with quantum selected configuration interaction
por: Yoshida, Yuichiro, et al.
Publicado: (2025)

Effective classical potential for quantum statistical averages
por: Sadhasivam, Vijay Ganesh, et al.
Publicado: (2026)

Quantum simulation of actinide chemistry: towards scalable algorithms on trapped ion quantum computers
por: Sorathia, Kesha, et al.
Publicado: (2025)

A quantum computing approach to fixed-node Monte Carlo using classical shadows
por: Blunt, Nick S., et al.
Publicado: (2024)

Doubling the size of quantum selected configuration interaction based on seniority-zero space and its application to QC-QSCI-AFQMC
por: Yoshida, Yuichiro, et al.
Publicado: (2026)

Cost-effective scalable quantum error mitigation for tiled Ansätze
por: Rasmussen, Oskar Graulund Lentz, et al.
Publicado: (2025)

Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer
por: Sugisaki, Kenji, et al.
Publicado: (2024)

Enhancing quantum computations with the synergy of auxiliary field quantum Monte Carlo and computational basis tomography
por: Khinevich, Viktor, et al.
Publicado: (2025)

Optimization of the Qubit Coupled Cluster Ansatz on classical computers
por: Ryabinkin, Ilya G., et al.
Publicado: (2025)

Performing quantum entangled biphoton spectroscopy using classical light pulses
por: Ko, Liwen, et al.
Publicado: (2023)

Subspace methods for the simulation of molecular response properties on a quantum computer
por: Reinholdt, Peter, et al.
Publicado: (2024)

Polynomially efficient quantum enabled variational Monte Carlo for training neural-network quantum states for physico-chemical applications
por: Sajjan, Manas, et al.
Publicado: (2024)

Toward the "platinum standard" of quantum chemistry on quantum computers: perturbative quadruple corrections in unitary coupled cluster theory
por: Windom, Zachary W., et al.
Publicado: (2025)

Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers
por: Ziems, Karl Michael, et al.
Publicado: (2024)

Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer
por: Loco, Daniele, et al.
Publicado: (2025)

Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
por: Huang, Benchen, et al.
Publicado: (2024)

Size-consistent implementation of Hamiltonian simulation-based quantum-selected configuration interaction method for the supramolecular approach
por: Sugisaki, Kenji
Publicado: (2025)

Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
por: Sun, Jiace, et al.
Publicado: (2023)

Hybrid quantum-classical algorithm for computing imaginary-time correlation functions
por: Sakurai, Rihito, et al.
Publicado: (2021)

Walking with the atoms in a chemical bond : A perspective using quantum phase transition
por: Kais, Sabre
Publicado: (2022)

Supramolecular approach-based intermolecular interaction energy calculations using quantum phase estimation algorithm
por: Tachi, Yuhei, et al.
Publicado: (2025)

Open quantum-classical systems: A hybrid MASH master equation
por: Asnaashari, Kasra, et al.
Publicado: (2025)

A backend-agnostic, quantum-classical framework for simulations of chemistry in C++
por: Claudino, Daniel, et al.
Publicado: (2021)

Modeling singlet fission on a quantum computer
por: Claudino, Daniel, et al.
Publicado: (2023)

Operational impact of quantum resources in chemical dynamics
por: Liebert, Julia, et al.
Publicado: (2026)

Trotter simulation of vibrational Hamiltonians on a quantum computer
por: Malpathak, Shreyas, et al.
Publicado: (2025)

Fault-tolerant quantum computations of vibrational wave functions
por: Majland, Marco, et al.
Publicado: (2025)

Redundant parameter dependencies in truncated classic and quantum Linear Response and Equation of Motion theory
por: Kjellgren, Erik Rosendahl, et al.
Publicado: (2025)

Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
por: Li, Jingjing, et al.
Publicado: (2025)

Simulating open-system molecular dynamics on analog quantum computers
por: Olaya-Agudelo, V. C., et al.
Publicado: (2024)