Cover Image

Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Fouda, Adam E. A., Zhou, Joshua, Ferreira, Rodrigo, Phillips, Patrick, Agarawal, Valay, Jangid, Bhavnesh, Wardzala, Jacob J., Ding, Rui, Chen, Junhong, Tebaldi, Nicole, Ho, Phay J., Gagliardi, Laura, Young, Linda
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
by: Fouda, Adam E. A., 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)

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
by: Agarawal, Valay, 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)

Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
by: Agarawal, Valay, et al.
Published: (2025)

Quantum Molecular Charge-Transfer Model for Multi-step Auger-Meitner Decay Cascade Dynamics
by: Fouda, Adam E. A., et al.
Published: (2024)

Quantum Interference in Two-Atom Resonant X-ray Scattering of an Intense Attosecond Pulse
by: Venkatesh, Akilesh, et al.
Published: (2025)

High-throughput multireference calculations of magnetic properties of lanthanide complexes
by: Zhou, Joshua, et al.
Published: (2026)

Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
by: Wang, Qiaohong, et al.
Published: (2024)

Effect of Rabi dynamics in resonant x-ray scattering of intense attosecond pulses
by: Venkatesh, Akilesh, et al.
Published: (2024)

Theory of resonant x-ray scattering with ultrafast intense pulses
by: Venkatesh, Akilesh, et al.
Published: (2024)

X-ray diffraction from chiral molecules with twisted beams
by: Venkatesh, Akilesh, et al.
Published: (2026)

Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
by: Braunscheidel, Nicole M., et al.
Published: (2024)

QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025)

Theory of X-ray diffraction from laser-aligned molecules
by: Phay J. Ho
Published: (2010)

Impact of Atomic Substitution on Core-Hole Relaxation Dynamics: A Study of Br$_2$ and IBr
by: Bhat, Nivedita, et al.
Published: (2025)

Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
by: Yu, Jincheng, et al.
Published: (2024)

Electron Collision Cross Sections in Tetrafluoropropene HFO1234ze(E) for Gas Mixtures in Resistive Plate Chambers
by: Bianchi, Antonio, et al.
Published: (2021)

RAPID-Net: Accurate Pocket Identification for Binding-Site-Agnostic Docking
by: Balytskyi, Yaroslav, et al.
Published: (2025)

A radiative seesaw model in a non-invertible selection rule with the assistance of a non-holomorphic modular $A_4$ symmetry
by: Jangid, Shilpa, et al.
Published: (2025)

A natural realization of inverse seesaw model in a non-invertible selection rule
by: Jangid, Shilpa, et al.
Published: (2025)

Electroweak phase transition with radiative symmetry breaking in Type-II seesaw with inert doublet
by: Jangid, Shilpa, et al.
Published: (2023)

Experimental Investigation of Drain Noise in High Electron Mobility Transistors: Thermal and Hot Electron Noise
by: Gabritchidze, Bekari, et al.
Published: (2022)

Finite-temperature stability from doublet inflation field with right-handed neutrinos
by: Park, Seong Chan, et al.
Published: (2025)

The Weakly Bound States in Gaussian Wells: From the Binding Energy of Deuteron to the Electronic Structure of Quantum Dots
by: Rodriguez-Espejo, G., et al.
Published: (2023)

Learning to crawl: Benefits and limits of centralized vs distributed control
by: Gagliardi, Luca, et al.
Published: (2025)

Accurate Modeling of Directional Couplers with Oxide Cladding: Bridging Simulation and Experiment
by: Warshavsky, Yuval, et al.
Published: (2025)

Many-body Theory Calculations of Positron Binding to Halogenated Hydrocarbons
by: Cassidy, J. P., et al.
Published: (2023)

ExROPPP: Fast, Accurate and Spin-Pure Calculation of the Electronically Excited States of Organic Hydrocarbon Radicals
by: Green, James D., et al.
Published: (2023)

Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
by: Gao, Ruiqi, et al.
Published: (2024)

Experimental Demonstration of Attosecond Pump-Probe Spectroscopy with an X-ray Free-Electron Laser
by: Guo, Zhaoheng, et al.
Published: (2024)

Highly Accurate Real-space Electron Densities with Neural Networks
by: Cheng, Lixue, et al.
Published: (2024)

Slimmer Geminals For Accurate F12 Electronic Structure Models
by: Powell, Samuel R., et al.
Published: (2025)

High-Fidelity Microwave-Polarization Control in a Rydberg-Ensemble Experiment
by: Kurdak, Deniz, et al.
Published: (2025)

Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear Forces
by: Goings, Joshua J., et al.
Published: (2025)

Investigating two-zero texture in the light of gauged Type-II seesaw
by: Biswas, Anirban, et al.
Published: (2025)

Strongly electroweak phase transition with $U(1)_{L_μ-L_τ}$ gauged non-zero hypercharge triplet
by: Jangid, Shilpa, et al.
Published: (2025)

Neutrino Mass Model and Dark Matter with $Y=0$ Inert Triplet Scalar
by: Jangid, Shilpa, et al.
Published: (2023)

UGA-SSMRPT2 -- A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems
by: Chanda, Shamik, et al.
Published: (2026)

Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction
by: Alcaide, Eric, et al.
Published: (2024)