A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets-Reference-Cited by-同舟云学术

A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets

Published:2021 Issue:41 Volume:11 Page:25764-25776
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Xie Yunhao¹²³⁴^ORCID,Liu Yijing⁵²³⁴,Hu Renling¹²³⁴,Lin Xu¹²³⁴,Hu Jing¹²³⁴,Pu Xuemei¹²³⁴^ORCID

Affiliation:

1. College of Chemistry

2. Sichuan University

3. Chengdu 610064

4. People's Republic of China

5. College of Computer Science

Abstract

In this work, we construct a self-adaptive design framework to efficiently screen energetic compounds with the desired heat of formation and heat of explosion from the vast chemical space unexplored.

Funder

NSAF

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA03715C

Reference54 articles.

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2. Artificial Intelligence in Cardiovascular Imaging

3. Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

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