Cover Image

Weighted Active Space Protocol for Multireference Machine-Learned Potentials

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Seal, Aniruddha, Perego, Simone, Hennefarth, Matthew R., Raucci, Umberto, Bonati, Luigi, Ferguson, Andrew L., Parrinello, Michele, Gagliardi, Laura
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Statistical Mechanics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
by: Verma, Shreya, et al.
Published: (2025)

Committors without Descriptors
by: Kang, Peilin, et al.
Published: (2025)

Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics
by: Bianchi, Michele Giovanni, et al.
Published: (2025)

Transfer learning for atomistic simulations using GNNs and kernel mean embeddings
by: Falk, John, et al.
Published: (2023)

Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
by: Manoj, Uday Sankar, et al.
Published: (2026)

Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)

MO-HEOM: Extending Hierarchical Equations of Motion to Molecular Orbital Space
by: Zhang, Yankai, et al.
Published: (2025)

MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
by: Hennefarth, Matthew R., et al.
Published: (2025)

Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation
by: Beyerle, Eric, et al.
Published: (2023)

Committor guided estimates of molecular transition rates
by: Mitchell, Andrew R., et al.
Published: (2024)

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
by: Agarawal, Valay, et al.
Published: (2024)

Network topology mapping of Chemical Compounds Space
by: Tsekenis, Georgios, et al.
Published: (2024)

Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables
by: Trizio, Enrico, et al.
Published: (2024)

Ab initio thermodynamics of liquid and solid water
by: Cheng, Bingqing, et al.
Published: (2018)

Open Quantum Dynamics Theory for Coulomb Potentials: Hierarchical Equations of Motion for Atomic Orbitals (AO-HEOM)
by: Zhang, Yankai, et al.
Published: (2025)

Potential of mean force and underscreening of polarizable colloids in concentrated electrolytes
by: Krucker-Velasquez, Emily, et al.
Published: (2024)

How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equations
by: Laskowski, Matthew R., et al.
Published: (2026)

Ceci n'est pas un committor, yet it samples like one: efficient sampling via approximated committor functions
by: Trizio, Enrico, et al.
Published: (2026)

Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation
by: Wang, Qiaohong, et al.
Published: (2025)

The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
by: Kiefer, Henrik, et al.
Published: (2025)

Thermodynamic Circuits: Modeling chemical reaction networks with nonequilibrium conductance matrices
by: Raux, Paul, et al.
Published: (2024)

Local persistence exponent and its log-periodic oscillations
by: Ye, Yilin, et al.
Published: (2025)

Escape from textured adsorbing surfaces
by: Scher, Yuval, et al.
Published: (2024)

Classical and Multiscale Non-equilibrium Thermodynamics
by: Grmela, Miroslav, et al.
Published: (2025)

Correlation between the first-reaction time and the acquired boundary local time
by: Ye, Yilin, et al.
Published: (2025)

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data
by: Sullivan, Harry W., et al.
Published: (2025)

Exact fluctuation relation for open systems beyond the Zwanzig FEP equation
by: Rahbar, Mohammad, et al.
Published: (2025)

Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid Electrolytes
by: Markiewitz, Daniel M., et al.
Published: (2024)

Description of the condensed phases of water in terms of Bose-Einstein condensates
by: Fillaux, François
Published: (2023)

Finite-size effects of the excess entropy computed from integrating the radial distribution function
by: Raju, Darshan, et al.
Published: (2025)

Uniaxial Ordering by Self-Assembly of Isotropic Octahedral Junctions
by: Saito, Kazuya
Published: (2025)

Evaluation of transition rates from nonequilibrium instantons
by: Heller, Eric R., et al.
Published: (2024)

Comment on "Validity of path thermodynamic description of reactive systems: Microscopic simulations''
by: Gaspard, Pierre
Published: (2023)

Statistical mechanics in continuous space with tensor network methods
by: Park, Gunhee, et al.
Published: (2026)

IEPDYN: Integral-equation formalism of population dynamics
by: Kasahara, Kento, et al.
Published: (2026)

Critical temperatures of two- and three-dimensional Ferromagnetic Ising models- A hierarchy
by: Vismaya, M V, et al.
Published: (2024)

Universal thermodynamic bounds on the Fano factor of discriminatory networks with unidirectional transitions
by: Berx, Jonas, et al.
Published: (2023)

Reactive path ensembles within nonequilibrium steady-states
by: Singh, Aditya N., et al.
Published: (2025)