Saved in:
| Main Authors: | Song, Feitong, Feng, Ji |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.15873 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
by: Yescas-Ramos, Zuriel Y., et al.
Published: (2026)
by: Yescas-Ramos, Zuriel Y., et al.
Published: (2026)
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
by: Scherbela, Michael, et al.
Published: (2025)
by: Scherbela, Michael, et al.
Published: (2025)
Self-consistent Validation for Machine Learning Electronic Structure
by: Hu, Gengyuan, et al.
Published: (2024)
by: Hu, Gengyuan, et al.
Published: (2024)
Neural network distillation of orbital dependent density functional theory
by: Medvidović, Matija, et al.
Published: (2024)
by: Medvidović, Matija, et al.
Published: (2024)
GemNet: Universal Directional Graph Neural Networks for Molecules
by: Gasteiger, Johannes, et al.
Published: (2021)
by: Gasteiger, Johannes, et al.
Published: (2021)
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
by: Simeon, Guillem, et al.
Published: (2024)
by: Simeon, Guillem, et al.
Published: (2024)
Accurate Computation of Quantum Excited States with Neural Networks
by: Pfau, David, et al.
Published: (2023)
by: Pfau, David, et al.
Published: (2023)
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025)
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025)
On Representing Electronic Wave Functions with Sign Equivariant Neural Networks
by: Gao, Nicholas, et al.
Published: (2024)
by: Gao, Nicholas, et al.
Published: (2024)
Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations
by: Gao, Nicholas, et al.
Published: (2024)
by: Gao, Nicholas, et al.
Published: (2024)
Assessing the Limits of Graph Neural Networks for Vapor-Liquid Equilibrium Prediction: A Cryogenic Mixture Case Study
by: Gupta, Aryan
Published: (2025)
by: Gupta, Aryan
Published: (2025)
Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State
by: Gao, Nicholas, et al.
Published: (2026)
by: Gao, Nicholas, et al.
Published: (2026)
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
by: Pelaez, Raul P., et al.
Published: (2024)
by: Pelaez, Raul P., et al.
Published: (2024)
Neural Network Emulator for Atmospheric Chemical ODE
by: Liu, Zhi-Song, et al.
Published: (2024)
by: Liu, Zhi-Song, et al.
Published: (2024)
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
by: Kanungo, Bikash, et al.
Published: (2024)
by: Kanungo, Bikash, et al.
Published: (2024)
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
by: Plé, Thomas, et al.
Published: (2024)
by: Plé, Thomas, et al.
Published: (2024)
A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctions
by: Goldshlager, Gil, et al.
Published: (2024)
by: Goldshlager, Gil, et al.
Published: (2024)
Accurate machine learning force fields via experimental and simulation data fusion
by: Röcken, Sebastien, et al.
Published: (2023)
by: Röcken, Sebastien, et al.
Published: (2023)
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules
by: Ghorbani, Mahdi, et al.
Published: (2022)
by: Ghorbani, Mahdi, et al.
Published: (2022)
Grad DFT: a software library for machine learning enhanced density functional theory
by: Casares, Pablo A. M., et al.
Published: (2023)
by: Casares, Pablo A. M., et al.
Published: (2023)
Machine learning for accuracy in density functional approximations
by: Voss, Johannes
Published: (2023)
by: Voss, Johannes
Published: (2023)
Pretraining Strategy for Neural Potentials
by: Zhang, Zehua, et al.
Published: (2024)
by: Zhang, Zehua, et al.
Published: (2024)
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation
by: Solé, Àlex, et al.
Published: (2025)
by: Solé, Àlex, et al.
Published: (2025)
Symmetry-invariant quantum machine learning force fields
by: Le, Isabel Nha Minh, et al.
Published: (2023)
by: Le, Isabel Nha Minh, et al.
Published: (2023)
Implicit Neural Representations for Chemical Reaction Paths
by: Ramakrishnan, Kalyan, et al.
Published: (2025)
by: Ramakrishnan, Kalyan, et al.
Published: (2025)
A Posteriori Evaluation of a Physics-Constrained Neural Ordinary Differential Equations Approach Coupled with CFD Solver for Modeling Stiff Chemical Kinetics
by: Kumar, Tadbhagya, et al.
Published: (2023)
by: Kumar, Tadbhagya, et al.
Published: (2023)
Predicting performance-related properties of refrigerant based on tailored small-molecule functional group contribution
by: Cao, Peilin, et al.
Published: (2025)
by: Cao, Peilin, et al.
Published: (2025)
Graph Neural Networks for Surfactant Multi-Property Prediction
by: Brozos, Christoforos, et al.
Published: (2024)
by: Brozos, Christoforos, et al.
Published: (2024)
All-atomistic Transferable Neural Potentials for Protein Solvation
by: Dey, Rishabh, et al.
Published: (2026)
by: Dey, Rishabh, et al.
Published: (2026)
Velocity Gauge for Oscillator Strength in $Δ$SCF theory
by: Shen, Yang, et al.
Published: (2026)
by: Shen, Yang, et al.
Published: (2026)
Gaussian Plane-Wave Neural Operator for Electron Density Estimation
by: Kim, Seongsu, et al.
Published: (2024)
by: Kim, Seongsu, et al.
Published: (2024)
Implicit Delta Learning of High Fidelity Neural Network Potentials
by: Thaler, Stephan, et al.
Published: (2024)
by: Thaler, Stephan, et al.
Published: (2024)
Highly Accurate Real-space Electron Densities with Neural Networks
by: Cheng, Lixue, et al.
Published: (2024)
by: Cheng, Lixue, et al.
Published: (2024)
Open-Source Fermionic Neural Networks with Ionic Charge Initialization
by: Pranesh, Shai, et al.
Published: (2024)
by: Pranesh, Shai, et al.
Published: (2024)
Clapeyron Neural Networks for Single-Species Vapor-Liquid Equilibria
by: Pavšek, Jan, et al.
Published: (2026)
by: Pavšek, Jan, et al.
Published: (2026)
StringNET: Neural Network based Variational Method for Transition Pathways
by: Han, Jiayue, et al.
Published: (2024)
by: Han, Jiayue, et al.
Published: (2024)
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks
by: Brozos, Christoforos, et al.
Published: (2024)
by: Brozos, Christoforos, et al.
Published: (2024)
Predicting the Temperature-Dependent CMC of Surfactant Mixtures with Graph Neural Networks
by: Brozos, Christoforos, et al.
Published: (2024)
by: Brozos, Christoforos, et al.
Published: (2024)
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
by: Shinkle, Emily, et al.
Published: (2024)
by: Shinkle, Emily, et al.
Published: (2024)
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
by: Thiede, Luca, et al.
Published: (2026)
by: Thiede, Luca, et al.
Published: (2026)
Similar Items
-
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
by: Yescas-Ramos, Zuriel Y., et al.
Published: (2026) -
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
by: Scherbela, Michael, et al.
Published: (2025) -
Self-consistent Validation for Machine Learning Electronic Structure
by: Hu, Gengyuan, et al.
Published: (2024) -
Neural network distillation of orbital dependent density functional theory
by: Medvidović, Matija, et al.
Published: (2024) -
GemNet: Universal Directional Graph Neural Networks for Molecules
by: Gasteiger, Johannes, et al.
Published: (2021)