An artificial neural network using multi-head intermolecular attention for predicting chemical reactivity of organic materials-Reference-Cited by-同舟云学术

An artificial neural network using multi-head intermolecular attention for predicting chemical reactivity of organic materials

Published:2023 Issue:24 Volume:11 Page:12784-12792
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Yoo Jaekyun¹,Kim Byunghoon¹,Lee Byungju²,Song Jun-hyuk¹,Kang Kisuk¹³^ORCID

Affiliation:

1. Department of Materials Science and Engineering, Research Institute of Advanced Materials (RIAM), Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 151-742, Republic of Korea

2. Center for Computational Science, Korea Institute of Science and Technology (KIST), Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791, Korea

3. Center for Nanoparticle Research at Institute for Basic Science (IBS), 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea

Abstract

A new type of artificial neural network to predict the reaction rate constant from two molecular structures. An explainable model was constructed using the multi-head intermolecular attention technique.

Funder

Institute for Basic Science

National Research Foundation of Korea

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D2TA07660H

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