Message-passing neural networks for high-throughput polymer screening-Reference-Cited by-同舟云学术

Message-passing neural networks for high-throughput polymer screening

Published:2019-06-21 Issue:23 Volume:150 Page:234111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

St. John Peter C.¹^ORCID,Phillips Caleb²^ORCID,Kemper Travis W.²,Wilson A. Nolan³,Guan Yanfei⁴,Crowley Michael F.¹^ORCID,Nimlos Mark R.³,Larsen Ross E.²^ORCID

Affiliation:

1. Biosciences Center, National Renewable Energy Laboratory, Golden, Colorado 80401-3393, USA

2. Computational Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401-3393, USA

3. National Biaoenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401-3393, USA

4. Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872, USA

Funder

U.S. Department of Energy

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5099132

Reference38 articles.

1. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

2. The Harvard organic photovoltaic dataset

3. Material discovery by combining stochastic surface walking global optimization with a neural network

4. Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

5. Machine learning for quantum dynamics: deep learning of excitation energy transfer properties

Cited by 74 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data;Journal of Cheminformatics;2024-07-30

2. AI-guided few-shot inverse design of HDP-mimicking polymers against drug-resistant bacteria;Nature Communications;2024-07-26

3. Accelerating Polymer Discovery with Uncertainty-Guided PGCNN: Explainable AI for Predicting Properties and Mechanistic Insights;Journal of Chemical Information and Modeling;2024-07-02

4. Llamol: a dynamic multi-conditional generative transformer for de novo molecular design;Journal of Cheminformatics;2024-06-21

5. Thermal stability prediction of copolymerized polyimides via an interpretable transfer learning model;Journal of Materials Informatics;2024-06-17