UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations
Fuente:
arXiv
Guardado en:
| Autores principales: | Zhang, Wei, Li, Kun, Chen, Jiameng, Yu, Jiajun, Zheng, Yizhen, Cao, Duanhua, Hu, Wenbin |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Rethinking Molecular OOD Generalization via Target-Aware Source Selection
por: Lin, Zhuohao, et al.
Publicado: (2026)
por: Lin, Zhuohao, et al.
Publicado: (2026)
From Single-Step Edit Response to Multi-Step Molecular Optimization
por: Rao, Haojie, et al.
Publicado: (2026)
por: Rao, Haojie, et al.
Publicado: (2026)
When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors
por: Hu, Di, et al.
Publicado: (2026)
por: Hu, Di, et al.
Publicado: (2026)
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights
por: Hu, Jingjing, et al.
Publicado: (2024)
por: Hu, Jingjing, et al.
Publicado: (2024)
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction
por: Mitnikov, Ilan, et al.
Publicado: (2024)
por: Mitnikov, Ilan, et al.
Publicado: (2024)
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design
por: Zeng, Boshen, et al.
Publicado: (2024)
por: Zeng, Boshen, et al.
Publicado: (2024)
UniField: A Unified Field-Aware MRI Enhancement Framework
por: Lin, Yiyang, et al.
Publicado: (2026)
por: Lin, Yiyang, et al.
Publicado: (2026)
UniField: Joint Multi-Domain Training for Universal Surface Pressure Modeling
por: Zou, Junhong, et al.
Publicado: (2025)
por: Zou, Junhong, et al.
Publicado: (2025)
Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields
por: Batatia, Ilyes, et al.
Publicado: (2025)
por: Batatia, Ilyes, et al.
Publicado: (2025)
All-Electron Molecular Tunnel Ionization Based on the Weak-Field Asymptotic Theory in the Integral Representation
por: Wahyutama, Imam S., et al.
Publicado: (2024)
por: Wahyutama, Imam S., et al.
Publicado: (2024)
MolFusion: Multimodal Fusion Learning for Molecular Representations via Multi-granularity Views
por: Cai, Muzhen, et al.
Publicado: (2024)
por: Cai, Muzhen, et al.
Publicado: (2024)
Tracking the Electron Density Changes in Excited States -- A Computational Study on Pyrazine
por: Pios, Sebastian V., et al.
Publicado: (2024)
por: Pios, Sebastian V., et al.
Publicado: (2024)
Information-Theoretic Appraisal of Electron Densities
por: Zamani, Abdulrahman Y., et al.
Publicado: (2026)
por: Zamani, Abdulrahman Y., et al.
Publicado: (2026)
Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
por: Li, Tianyi, et al.
Publicado: (2025)
por: Li, Tianyi, et al.
Publicado: (2025)
Auxiliary Field Quantum Monte Carlo for Electron-Photon Correlation
por: Weight, Braden M., et al.
Publicado: (2025)
por: Weight, Braden M., et al.
Publicado: (2025)
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
por: Li, Yinghao, et al.
Publicado: (2023)
por: Li, Yinghao, et al.
Publicado: (2023)
Accuracy of Charge Densities in Electronic Structure Calculations
por: Gubler, Moritz, et al.
Publicado: (2024)
por: Gubler, Moritz, et al.
Publicado: (2024)
Electronic State Population Dynamics upon Ultrafast Strong Field Ionization and Fragmentation of Molecular Nitrogen
por: Kleine, Carlo, et al.
Publicado: (2024)
por: Kleine, Carlo, et al.
Publicado: (2024)
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling
por: Wu, Lirong, et al.
Publicado: (2025)
por: Wu, Lirong, et al.
Publicado: (2025)
Efficient Sampling for Machine Learning Electron Density and Its Response in Real Space
por: Feng, Chaoqiang, et al.
Publicado: (2024)
por: Feng, Chaoqiang, et al.
Publicado: (2024)
A Universal Deep Learning Force Field for Molecular Dynamic Simulation and Vibrational Spectra Prediction
por: Ji, Shengjiao, et al.
Publicado: (2025)
por: Ji, Shengjiao, et al.
Publicado: (2025)
PCEvo: Path-Consistent Molecular Representation via Virtual Evolutionary
por: Li, Kun, et al.
Publicado: (2026)
por: Li, Kun, et al.
Publicado: (2026)
Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
por: Zhang, He, et al.
Publicado: (2023)
por: Zhang, He, et al.
Publicado: (2023)
Enhanced Delayed Fluorescence in Non-Local Metasurfaces: The Role of Electronic Strong Coupling
por: Wei, Yu-Chen, et al.
Publicado: (2025)
por: Wei, Yu-Chen, et al.
Publicado: (2025)
One-Shot Simulation of Static Disorder in Quantum Dynamics with Equilibrium Initial State via Matrix Product State Sampling
por: Zhang, Zhao, et al.
Publicado: (2025)
por: Zhang, Zhao, et al.
Publicado: (2025)
A Transferable Machine-Learning Model of the Electron Density
por: Grisafi, Andrea, et al.
Publicado: (2018)
por: Grisafi, Andrea, et al.
Publicado: (2018)
Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)
por: Tao, Zhen, et al.
Publicado: (2024)
por: Tao, Zhen, et al.
Publicado: (2024)
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
por: Zheng, Tianze, et al.
Publicado: (2024)
por: Zheng, Tianze, et al.
Publicado: (2024)
Electronic Collective Variables for Chemical Reactions
por: Lei, YaoKun, et al.
Publicado: (2026)
por: Lei, YaoKun, et al.
Publicado: (2026)
Semiclassical Nonadiabatic Molecular Dynamics for Molecular Exciton-Polaritons
por: Li, Xinyang, et al.
Publicado: (2024)
por: Li, Xinyang, et al.
Publicado: (2024)
Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
por: Jones, Grier M., et al.
Publicado: (2023)
por: Jones, Grier M., et al.
Publicado: (2023)
High-Dimensional Operator Learning for Molecular Density Functional Theory
por: Yang, Jinni, et al.
Publicado: (2024)
por: Yang, Jinni, et al.
Publicado: (2024)
A Molecular Density Functional Theory of aqueous electrolytic solution
por: Jeanmairet, Guillaume, et al.
Publicado: (2025)
por: Jeanmairet, Guillaume, et al.
Publicado: (2025)
Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics
por: Guo, Ming-Yu, et al.
Publicado: (2025)
por: Guo, Ming-Yu, et al.
Publicado: (2025)
Characterization of Coulomb Interactions in Electron Transport through a Single Hetero-Helicene Molecular Junction Using Scanning Tunneling Microscopy
por: Shi, Yueqing, et al.
Publicado: (2024)
por: Shi, Yueqing, et al.
Publicado: (2024)
Electronic Strong Coupling of Gas-Phase Molecular Iodine
por: Nelson, Jane C., et al.
Publicado: (2026)
por: Nelson, Jane C., et al.
Publicado: (2026)
Spectral Maps for Learning Reduced Representations of Molecular Systems
por: Gökdemir, Tuğçe, et al.
Publicado: (2023)
por: Gökdemir, Tuğçe, et al.
Publicado: (2023)
Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
por: Gao, Ruiqi, et al.
Publicado: (2024)
por: Gao, Ruiqi, et al.
Publicado: (2024)
Electron-Informed Coarse-Graining Molecular Representation Learning for Real-World Molecular Physics
por: Na, Gyoung S., et al.
Publicado: (2026)
por: Na, Gyoung S., et al.
Publicado: (2026)
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
por: Jiao, Rui, et al.
Publicado: (2024)
por: Jiao, Rui, et al.
Publicado: (2024)
Ejemplares similares
-
Rethinking Molecular OOD Generalization via Target-Aware Source Selection
por: Lin, Zhuohao, et al.
Publicado: (2026) -
From Single-Step Edit Response to Multi-Step Molecular Optimization
por: Rao, Haojie, et al.
Publicado: (2026) -
When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors
por: Hu, Di, et al.
Publicado: (2026) -
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights
por: Hu, Jingjing, et al.
Publicado: (2024) -
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction
por: Mitnikov, Ilan, et al.
Publicado: (2024)