Image de couverture de livre

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Al, Saleh Abdul, Allouche, Abdul-Rahman
Format:	Preprint
Publié:	2024
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation
par: Yeni, Oznur, et autres
Publié: (2024)

Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons:A Message Passing Neural Network Approach
par: Tameh, Maliheh Shaban, et autres
Publié: (2024)

Infrared Spectra Prediction for Diazo Groups Utilizing a Machine Learning Approach with Structural Attention Mechanism
par: Liu, Chengchun, et autres
Publié: (2024)

Automatic Identification of Compounds in Molecular Mixtures from Liquid-Phase Infrared Spectra
par: Melle, Yannah J. U., et autres
Publié: (2026)

Bipartite Cholesky Graph Networks for Many-Body Quantum Chemistry
par: Khan, Abdul Samad
Publié: (2026)

A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
par: Schmerwitz, Yorick L. A., et autres
Publié: (2024)

XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
par: Grizzi, Vitor F., et autres
Publié: (2026)

Latent Diffusion-Based 3D Molecular Recovery from Vibrational Spectra
par: Wu, Wenjin, et autres
Publié: (2026)

Impact of Cavity on Molecular Ionization Spectra
par: Fábri, Csaba, et autres
Publié: (2023)

Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
par: Sun, Shuo, et autres
Publié: (2025)

Neural Network Based Molecular Structure Retrieval from Coulomb Explosion Imaging Data
par: Ghanaatian, Amirhossein, et autres
Publié: (2026)

Physics-Informed Electrochemical Model of Cathodic Corrosion in Alkaline Media
par: Hussain, Auronno Ovid, et autres
Publié: (2025)

A Multimode Classical Hierarchical Fokker-Planck Equations Approach to Molecular Vibrations: Simulating Two-Dimensional Spectra
par: Hoshino, Ryotaro, et autres
Publié: (2025)

Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction
par: Uchiyama, Ryoichi, et autres
Publié: (2026)

A Universal Deep Learning Force Field for Molecular Dynamic Simulation and Vibrational Spectra Prediction
par: Ji, Shengjiao, et autres
Publié: (2025)

Isotope Effects in 2D correlation infrared Spectra of Water: HEOM Analysis of Molecular Dynamics-Based Machine Learning Models
par: Park, Kwanghee, et autres
Publié: (2026)

An Accurate Tensorial Model for Prediction of Full Zeolite NMR Spectra
par: Bornes, Carlos, et autres
Publié: (2026)

Enhanced Hydrogen Evolution Using $β$-MnO$_2$ Monolayer on Ni Electrode with Engineered Oxygen Vacancies
par: Rahman, Faysal, et autres
Publié: (2025)

Neural Wavefunction Calculations of μSR Spectra with Quantum Muons and Protons
par: Carr, Jamie, et autres
Publié: (2026)

Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
par: Töpfer, Kai, et autres
Publié: (2024)

Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
par: Pultar, Felix, et autres
Publié: (2024)

Molecular Insights into Yb(III) Speciation in Sulfate-Bearing Hydrothermal Fluids from X-ray Absorption Spectra Informed by ab initio Molecular Dynamics
par: Zhao, Xiaodong, et autres
Publié: (2025)

Enhancing Electronic and Optical Properties of $α$-Fe$_2$O$_3$ by Introducing B, Y, and Nb Dopants for Improved Photoelectrochemical Water Splitting
par: Mamun, Abdul Ahad, et autres
Publié: (2025)

Neural Canonical Transformation for the Spectra of Fluxional Molecule CH5+
par: Wang, Ruisi, et autres
Publié: (2025)

Ball Milling Approaches for Biomass‐Derived Nanocarbon in Advanced Sustainable Applications
par: Wael Mahfoz, et autres
Publié: (2025)

Theory of Molecular Emission Power Spectra. III. Non-Hermitian Interactions in Multichromophoric Systems Coupled with Polaritons
par: Wang, Siwei, et autres
Publié: (2024)

NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
par: Ottomano, Federico, et autres
Publié: (2025)

NeuralTSNE: A Python Package for the Dimensionality Reduction of Molecular Dynamics Data Using Neural Networks
par: Tajs, Patryk, et autres
Publié: (2025)

MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
par: Wang, Liang, et autres
Publié: (2025)

From Static Spectra to Operando Infrared Dynamics: Physics Informed Flow Modeling and a Benchmark
par: Ye, Shuquan, et autres
Publié: (2026)

Production of Spin-Polarized Molecular Beams via Microwave or Infrared Rotational Excitation
par: Kannis, C. S., et autres
Publié: (2025)

Productivity Prediction for the Progressive Freeze Desalination Process Using Heat and Mass Transfer Modeling
par: Abdul Najim
Publié: (2024)

X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
par: Folkestad, Sarai Dery, et autres
Publié: (2024)

PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
par: Subramanian, Akshay, et autres
Publié: (2026)

Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
par: Zhang, Zhan Tong, et autres
Publié: (2024)

Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
par: Cheng, Austin, et autres
Publié: (2023)

Molecular dynamics simulation with finite electric fields using Perturbed Neural Network Potentials
par: Joll, Kit, et autres
Publié: (2024)

DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
par: Wang, Liang, et autres
Publié: (2025)

HEOM-Based Numerical Framework for Quantum Simulation of Two-Dimensional Vibrational Spectra in Molecular Liquids (HEOM-2DVS)
par: Hoshino, Ryotaro, et autres
Publié: (2026)

Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
par: Castro, Jorge, et autres
Publié: (2025)