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Scientific Reports

, том 11 , издание 1 , номер публикации 14798

Transformer-based artificial neural networks for the conversion between chemical notations

Тип публикации: Journal Article

Дата публикации: 2021-07-20

Springer Nature

Scientific Reports

scimago Q1

wos Q1

БС1

SJR: 0.874

CiteScore: 6.7

Impact factor: 3.9

ISSN: 20452322

DOI: 10.1038/s41598-021-94082-y

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PubMed ID: 34285269

Multidisciplinary

Краткое описание

We developed a Transformer-based artificial neural approach to translate between SMILES and IUPAC chemical notations: Struct2IUPAC and IUPAC2Struct. The overall performance level of our model is comparable to the rule-based solutions. We proved that the accuracy and speed of computations as well as the robustness of the model allow to use it in production. Our showcase demonstrates that a neural-based solution can facilitate rapid development keeping the required level of accuracy. We believe that our findings will inspire other developers to reduce development costs by replacing complex rule-based solutions with neural-based ones.

Найдено

2 цитирования

Хохлов Иван

3 публикации, 71 цитирование

Индекс Хирша: 2

2 цитирования

Федоров Максим

150 публикаций, 7 288 цитирований

Индекс Хирша: 40

Институт проблем передачи информации им. А.А. Харкевича РАН

1 цитирование

Краснов Лев

10 публикаций, 100 цитирований

Индекс Хирша: 5

Институт общей и неорганической химии им. Н.С. Курнакова РАН

Области научных интересов

Data Science

Вычислительная химия

Информационные технологии

Машинное обучение

Хемоинформатика

1 цитирование

Рассабина Анна

🥼 🤝

к.б.н., ст. преп.

11 публикаций, 41 цитирование

Индекс Хирша: 4

Казанский институт биохимии и биофизики КазНЦ РАН

Казанский национальный исследовательский технологический университет

Институт проблем передачи информации им. А.А. Харкевича РАН

Области научных интересов

1 цитирование

Глушкова Ольга

72 публикации, 573 цитирования

Индекс Хирша: 14

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Krasnov L. et al. Transformer-based artificial neural networks for the conversion between chemical notations // Scientific Reports. 2021. Vol. 11. No. 1. 14798

ГОСТ со всеми авторами (до 50) Скопировать

Krasnov L., Khokhlov I., Fedorov M. V., Sosnin S. Transformer-based artificial neural networks for the conversion between chemical notations // Scientific Reports. 2021. Vol. 11. No. 1. 14798

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TY - JOUR

DO - 10.1038/s41598-021-94082-y

UR - https://www.nature.com/articles/s41598-021-94082-y

TI - Transformer-based artificial neural networks for the conversion between chemical notations

T2 - Scientific Reports

AU - Krasnov, Lev

AU - Khokhlov, Ivan

AU - Fedorov, Maxim V

AU - Sosnin, Sergey

PY - 2021

DA - 2021/07/20

PB - Springer Nature

IS - 1

VL - 11

PMID - 34285269

SN - 2045-2322

ER -

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@article{2021_Krasnov,

author = {Lev Krasnov and Ivan Khokhlov and Maxim V Fedorov and Sergey Sosnin},

title = {Transformer-based artificial neural networks for the conversion between chemical notations},

journal = {Scientific Reports},

year = {2021},

volume = {11},

publisher = {Springer Nature},

month = {jul},

url = {https://www.nature.com/articles/s41598-021-94082-y},

number = {1},

pages = {14798},

doi = {10.1038/s41598-021-94082-y}

}

Издатель

Springer Nature

Журнал

Scientific Reports

scimago Q1

wos Q1

БС1

SJR

0.874

CiteScore

6.7

Impact factor

3.9

ISSN

20452322 (Print, Electronic)

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