Imagen de Portada

Delta-learned force fields for nonbonded interactions: Addressing the strength mismatch between covalent-nonbonded interaction for global models

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Cázares-Trejo, Leonardo, Loreto-Silva, Marco, Sauceda, Huziel E.
Formato:	Preprint
Publicado:	2025
Materias:	Chemical Physics Materials Science Machine Learning Computational Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Spin covalent chemistry of carbon
por: Sheka, E. F.
Publicado: (2025)

Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
por: Yescas-Ramos, Zuriel Y., et al.
Publicado: (2026)

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
por: Shi, Benjamin X., et al.
Publicado: (2024)

A foundation machine learning potential with polarizable long-range interactions for materials modelling
por: Gao, Rongzhi, et al.
Publicado: (2024)

Point defect formation at finite temperatures with machine learning force fields
por: Mosquera-Lois, Irea, et al.
Publicado: (2024)

Comparing classical and machine learning force fields for modeling deformation of solid sorbents relevant for direct air capture
por: Brabson, Logan M., et al.
Publicado: (2025)

Characterizing High-Capacity Janus Aminobenzene-Graphene Anode for Sodium-Ion Batteries with Machine Learning
por: Islas-Vargas, Claudia, et al.
Publicado: (2026)

Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation
por: Camarillo, Miguel, et al.
Publicado: (2026)

Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
por: Grunert, Malte, et al.
Publicado: (2025)

The twisting dynamics of large lattice mismatch van der Waals heterostructures
por: Liao, Mengzhou, et al.
Publicado: (2024)

Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites
por: Feeney, Thomas, et al.
Publicado: (2024)

Latent Ewald summation for machine learning of long-range interactions
por: Cheng, Bingqing
Publicado: (2024)

Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerization
por: Shu, Chen-Hui, et al.
Publicado: (2026)

Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
por: Nakano, Kousuke, et al.
Publicado: (2024)

Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
por: Yuan, Eric C. -Y., et al.
Publicado: (2025)

Partially reactive force field for the UiO-66 metal-organic framework
por: Nawani, Akanksha, et al.
Publicado: (2026)

How grain structure evolution affects kinetics of a solid-state reaction: a case of interaction between iridium and zirconium carbide
por: Nikiforov, Ya. A., et al.
Publicado: (2024)

Multiple charge transfer driven complex reaction dynamics: covalent bonding meets van der Waals interactions
por: Dong, Ruichao, et al.
Publicado: (2025)

Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
por: Zhang, Zhihao, et al.
Publicado: (2025)

Looping metal-support interaction in heterogeneous catalysts during redox reactions
por: Pan, Yue, et al.
Publicado: (2025)

Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl$_3$-(LiCl-KCl)
por: Goncharov, Vitaliy G., et al.
Publicado: (2024)

Aluminum oxide coatings on Co-rich cathodes and interactions with organic electrolyte
por: Peiris, M. D. Hashan C., et al.
Publicado: (2025)

Machine Learning Force Fields
por: Unke, Oliver T., et al.
Publicado: (2020)

Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
por: Lambie, S., et al.
Publicado: (2025)

Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
por: Alvertis, Antonios M., et al.
Publicado: (2024)

Strong light-matter interactions in hybrid polaritonic systems
por: Johns, Ben, et al.
Publicado: (2026)

The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
por: Singh, Yashpal, et al.
Publicado: (2026)

Correlated Terahertz phonon-ion interactions control ion conduction in a solid electrolyte
por: Pham, Kim H., et al.
Publicado: (2023)

The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
por: Rumson, Adrian F., et al.
Publicado: (2026)

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
por: Bi, Sheng, et al.
Publicado: (2024)

Machine learning accelerated finite-field simulations for electrochemical interfaces
por: Feng, Chaoqiang, et al.
Publicado: (2025)

Chemical interaction and molecular growth of a highly dipolar merocyanine molecule on metal surfaces: A photoelectron spectroscopy study
por: Oecal, Baris, et al.
Publicado: (2024)

Bayesian learning for accurate and robust biomolecular force fields
por: Kostal, Vojtech, et al.
Publicado: (2025)

Monomeric machine learning potential for general covalent molecules: linear alkanes as an example
por: Li, Xinze, et al.
Publicado: (2026)

Material surface -- analyte interactions with similar energy rates vary as univariate quadratic function of topological polar surface area of analytes
por: Chakraborty, Nirman, et al.
Publicado: (2021)

H2O and CO2 sorption in ion exchange sorbents: distinct interactions in amine versus quaternary ammonium materials
por: Tomaraei, Golnaz Najaf, et al.
Publicado: (2025)

Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
por: Nakano, Kousuke, et al.
Publicado: (2026)

Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
por: Slootman, Emiel, et al.
Publicado: (2024)

A universal machine learning model for the electronic density of states
por: How, Wei Bin, et al.
Publicado: (2025)

Role of ultrafast electron-optical-phonon interactions in high harmonic generation from graphene
por: Herling, Adam, et al.
Publicado: (2026)