Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons:A Message Passing Neural Network Approach
Fuente:
arXiv
Guardado en:
| Autores principales: | Tameh, Maliheh Shaban, Coropceanu, Veaceslav, Purcell, Thomas A. R., Brédas, Jean-Luc |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Atomic‐Scale Mechanistic Insights into the Ring‐Opening Polymerization of Elemental Sulfur
por: Mengyi Wang, et al.
Publicado: (2025)
por: Mengyi Wang, et al.
Publicado: (2025)
Atomic‐Scale Mechanistic Insights into the Ring‐Opening Polymerization of Elemental Sulfur
por: Mengyi Wang, et al.
Publicado: (2025)
por: Mengyi Wang, et al.
Publicado: (2025)
A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy Surface
por: Wu, Yibin, et al.
Publicado: (2024)
por: Wu, Yibin, et al.
Publicado: (2024)
Efficient Parallelization of Message Passing Neural Network Potentials for Large-scale Molecular Dynamics
por: Xia, Junfan, et al.
Publicado: (2025)
por: Xia, Junfan, et al.
Publicado: (2025)
Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure
por: Al, Saleh Abdul, et al.
Publicado: (2024)
por: Al, Saleh Abdul, et al.
Publicado: (2024)
The Role of Chalcogen Substitution and Helical Frameworks in Designing Efficient Chiral Multi‐Resonant TADF Emitters
por: Saied Md Pratik, et al.
Publicado: (2025)
por: Saied Md Pratik, et al.
Publicado: (2025)
Node-Equivariant Message Passing for Efficient and Accurate Machine Learning Interatomic Potentials
por: Zhang, Yaolong, et al.
Publicado: (2025)
por: Zhang, Yaolong, et al.
Publicado: (2025)
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
por: Li, Yunyang, et al.
Publicado: (2023)
por: Li, Yunyang, et al.
Publicado: (2023)
Scalable Machine Learning Force Fields for Macromolecular Systems Through Long-Range Aware Message Passing
por: Wang, Chu, et al.
Publicado: (2026)
por: Wang, Chu, et al.
Publicado: (2026)
Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
por: Pultar, Felix, et al.
Publicado: (2024)
por: Pultar, Felix, et al.
Publicado: (2024)
Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
por: Plé, Thomas, et al.
Publicado: (2023)
por: Plé, Thomas, et al.
Publicado: (2023)
Cyclo‐Octasulfur Crystals as Light‐Controlled Molecular Muscles
por: Enrique Solano‐Rodríguez, et al.
Publicado: (2025)
por: Enrique Solano‐Rodríguez, et al.
Publicado: (2025)
Cyclo‐Octasulfur Crystals as Light‐Controlled Molecular Muscles
por: Enrique Solano‐Rodríguez, et al.
Publicado: (2025)
por: Enrique Solano‐Rodríguez, et al.
Publicado: (2025)
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
por: Cattin, Côme, et al.
Publicado: (2025)
por: Cattin, Côme, et al.
Publicado: (2025)
A Graph Neural Network-Based Approach to XANES Data Analysis
por: Zhan, Fei, et al.
Publicado: (2022)
por: Zhan, Fei, et al.
Publicado: (2022)
Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms
por: Majumdar, Atreyee, et al.
Publicado: (2025)
por: Majumdar, Atreyee, et al.
Publicado: (2025)
VIANA: character Value-enhanced Intensity Assessment via domain-informed Neural Architecture
por: Queiroz, Luana P., et al.
Publicado: (2026)
por: Queiroz, Luana P., et al.
Publicado: (2026)
Learning Long-Range Representations with Equivariant Messages
por: Rumiantsev, Egor, et al.
Publicado: (2025)
por: Rumiantsev, Egor, et al.
Publicado: (2025)
Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
por: Inizan, Théo Jaffrelot, et al.
Publicado: (2022)
por: Inizan, Théo Jaffrelot, et al.
Publicado: (2022)
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
por: Schmerwitz, Yorick L. A., et al.
Publicado: (2024)
por: Schmerwitz, Yorick L. A., et al.
Publicado: (2024)
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
por: Zariquiey, Francesc Sabanes, et al.
Publicado: (2024)
por: Zariquiey, Francesc Sabanes, et al.
Publicado: (2024)
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
por: Plé, Thomas, et al.
Publicado: (2024)
por: Plé, Thomas, et al.
Publicado: (2024)
Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
por: Fouda, Adam E. A., et al.
Publicado: (2026)
por: Fouda, Adam E. A., et al.
Publicado: (2026)
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
por: Esders, Malte, et al.
Publicado: (2024)
por: Esders, Malte, et al.
Publicado: (2024)
Graph Neural Networks for Surfactant Multi-Property Prediction
por: Brozos, Christoforos, et al.
Publicado: (2024)
por: Brozos, Christoforos, et al.
Publicado: (2024)
Recurrent Neural Networks for Prediction of Electronic Excitation Dynamics
por: Shapera, Ethan P., et al.
Publicado: (2024)
por: Shapera, Ethan P., et al.
Publicado: (2024)
Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction
por: Uchiyama, Ryoichi, et al.
Publicado: (2026)
por: Uchiyama, Ryoichi, et al.
Publicado: (2026)
ExROPPP: Fast, Accurate and Spin-Pure Calculation of the Electronically Excited States of Organic Hydrocarbon Radicals
por: Green, James D., et al.
Publicado: (2023)
por: Green, James D., et al.
Publicado: (2023)
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
por: Benali, Anouar, et al.
Publicado: (2025)
por: Benali, Anouar, et al.
Publicado: (2025)
Unraveling Surface Chemistry of SnO 2 Through Formation of Charged Oxygen Species and Oxygen Vacancies
por: Maliheh Shaban Tameh, et al.
Publicado: (2025)
por: Maliheh Shaban Tameh, et al.
Publicado: (2025)
Toward Quantum-Aware Machine Learning: Improved Prediction of Quantum Dissipative Dynamics via Complex Valued Neural Networks
por: Atif, Muhammad, et al.
Publicado: (2026)
por: Atif, Muhammad, et al.
Publicado: (2026)
Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives
por: Tong, Zhipeng, et al.
Publicado: (2025)
por: Tong, Zhipeng, et al.
Publicado: (2025)
Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
por: Semdalas, Emmanouil, et al.
Publicado: (2023)
por: Semdalas, Emmanouil, et al.
Publicado: (2023)
Transferability of Atom-Based Neural Networks
por: Kjeldal, Frederik Ø., et al.
Publicado: (2024)
por: Kjeldal, Frederik Ø., et al.
Publicado: (2024)
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks
por: Brozos, Christoforos, et al.
Publicado: (2024)
por: Brozos, Christoforos, et al.
Publicado: (2024)
Predicting the Temperature-Dependent CMC of Surfactant Mixtures with Graph Neural Networks
por: Brozos, Christoforos, et al.
Publicado: (2024)
por: Brozos, Christoforos, et al.
Publicado: (2024)
Achieving Nearly 100% Photoluminescence Quantum Efficiency in Organic Radical Emitters by Fine‐Tuning the Effective Donor‐Acceptor Distance
por: Chen Lu, et al.
Publicado: (2024)
por: Chen Lu, et al.
Publicado: (2024)
Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits
por: Poh, Yong Rui, et al.
Publicado: (2024)
por: Poh, Yong Rui, et al.
Publicado: (2024)
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
por: Gouraud, Nicolaï, et al.
Publicado: (2026)
por: Gouraud, Nicolaï, et al.
Publicado: (2026)
Infrared Spectra Prediction for Diazo Groups Utilizing a Machine Learning Approach with Structural Attention Mechanism
por: Liu, Chengchun, et al.
Publicado: (2024)
por: Liu, Chengchun, et al.
Publicado: (2024)
Ejemplares similares
-
Atomic‐Scale Mechanistic Insights into the Ring‐Opening Polymerization of Elemental Sulfur
por: Mengyi Wang, et al.
Publicado: (2025) -
Atomic‐Scale Mechanistic Insights into the Ring‐Opening Polymerization of Elemental Sulfur
por: Mengyi Wang, et al.
Publicado: (2025) -
A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy Surface
por: Wu, Yibin, et al.
Publicado: (2024) -
Efficient Parallelization of Message Passing Neural Network Potentials for Large-scale Molecular Dynamics
por: Xia, Junfan, et al.
Publicado: (2025) -
Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure
por: Al, Saleh Abdul, et al.
Publicado: (2024)