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

NIAID Data Ecosystem2026-05-02 收录

红外光谱探测

原子分子光谱预测

数据链接：

https://zenodo.org/record/13681777 数据链接链接失效反馈

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资源简介：

Data, machine learning software and fitted models to predict IR spectrum from 3D Molecular Structure.

应用场景：

创建时间：

2024-09-04

量子化学计算

原子分子光谱预测

This dataset is a part of supplemental data in arXiv:2402.18433. Dataset columns are noted belowmolecule_formuladsgdb_idx(The name of molecule)nmr_shiftatomic_numberx,y,z(atoms positions)energy(ene

Figshare2024-05-31 更新70

Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to Nucleotides

量子化学计算

原子分子光谱预测

A new generation of ab initio electron-propagator self-energy approximations that are free of adjustable parameters is tested on a benchmark set of 55 vertical electron detachment energies of closed-s

NIAID Data Ecosystem50

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

原子分子光谱预测

计算化学建模

Data, machine learning software and fitted models to predict IR spectrum from 3D Molecular Structure.

Zenodo2024-09-04 更新30

Q-Chem OT-SRSH TDDFT Spectra 23k

量子化学计算

原子分子光谱预测

Q-Chem 5 output files time-dependent density functional theory calculations for 23,619 small organic molecules. Each file corresponds to one molecule calculates the energies and oscillator strengths o

Figshare2023-05-12 更新60

Model Checkpoints: Spectral Reconstruction and Cross-Modal Transfer via Lorentzian Recurrence

原子分子光谱预测

跨模态深度学习

21 trained PyTorch model checkpoints for all experiments reported in "Spectral Reconstruction and Cross-Modal Transfer via Lorentzian Recurrence: Oscillatory State Space Models for Vibrational Spectro

Zenodo2026-03-23 更新40

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

资源简介：

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