Accurately predicting molecular spectra with deep learning

被引：0

作者：

Feugmo, Conrard GiresseTetsassi ^{[1
]}

机构：

[1] Univ Waterloo, Dept Chem, Waterloo, ON, Canada

来源：

NATURE COMPUTATIONAL SCIENCE | 2023年 / 3卷 / 11期

关键词：

D O I：

10.1038/s43588-023-00553-9

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The accurate prediction of molecular spectra is essential for substance discovery and structure identification, but conventional quantum chemistry methods are computationally expensive. Now, DetaNet achieves the accuracy of quantum chemistry while improving the efficiency of prediction of organic molecular spectra.

引用

页码：918 / 919

页数：2

共 50 条

[21] To Accurately and Lightly Downscale the Temperature Field by Deep Learning
Tie, Ruian
Shi, Chunxiang
Wan, Gang
Kang, Lihua
Ge, Lingling
JOURNAL OF ATMOSPHERIC AND OCEANIC TECHNOLOGY, 2022, 39 (04) : 479 - 490
[22] Improving a Deep Learning Model to Accurately Diagnose LVNC
Baron, Jaime Rafael
Bernabe, Gregorio
Gonzalez-Ferez, Pilar
Garcia, Jose Manuel
Casas, Guillem
Gonzalez-Carrillo, Josefa
JOURNAL OF CLINICAL MEDICINE, 2023, 12 (24)
[23] Accurately Measuring Molecular Rotational Spectra in Excited Vibrational Modes
Chevalier, Paul
Piccardo, Marco
Amirzhan, Arman
Capasso, Federico
Everitt, Henry O.
APPLIED SPECTROSCOPY, 2022, 76 (12) : 1494 - 1503
[24] Deep Reinforcement Learning for Molecular Inverse Problem of Nuclear Magnetic Resonance Spectra to Molecular Structure
Sridharan, Bhuvanesh
Mehta, Sarvesh
Pathak, Yashaswi
Priyakumar, U. Deva
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (22): : 4924 - 4933
[25] Accurately predicting hit songs using neurophysiology and machine learning
Merritt, Sean H.
Gaffuri, Kevin
Zak, Paul J.
FRONTIERS IN ARTIFICIAL INTELLIGENCE, 2023, 6
[26] A deep learning model that accurately predicts vesicle-vesicle fusion and accelerates molecular dynamics simulations
Zhu, Hongkang
An, Dong
O'Shaughnessy, Ben
BIOPHYSICAL JOURNAL, 2023, 122 (03) : 363A - 363A
[27] A deep learning method for predicting molecular properties and compound-protein interactions
Ma, Jun
Zhang, Ruisheng
Li, Tongfeng
Jiang, Jing
Zhao, Zhili
Liu, Yunwu
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2022, 117
[28] Predicting the consensus molecular subtypes of colorectal cancer by weakly supervised deep learning
Chen, S.
Zhen, Z.
Wang, J.
Hu, W.
RADIOTHERAPY AND ONCOLOGY, 2020, 152 : S574 - S574
[29] Accelerating Molecular Vibrational Spectra Simulations with a Physically Informed Deep Learning Model
Chen, Yuzhuo
Pios, Sebastian V.
Gelin, Maxim F.
Chen, Lipeng
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (11) : 4703 - 4710
[30] A DEEP LEARNING ALGORITHM ACCURATELY DETECTS PERICARDIAL EFFUSION ON ECHOCARDIOGRAPHY
Nayak, Ashwin
Ouyang, David
Ashley, Euan A.
JOURNAL OF THE AMERICAN COLLEGE OF CARDIOLOGY, 2020, 75 (11) : 1563 - 1563

← 1 2 3 4 5 →