Rahul Bhowmik^1,2*, Sangwook Sihn^2,3*, Ruth Pachter^2*, Jonathan Vernon^2*

1 Polaron Analytics, Suite 450, 4031 Colonel Glenn Highway, Beavercreek, OH 45431, USA

2 Air Force Research Laboratory

3 University of Dayton Research Institute

* Corresponding authors emails: bhowmikrahul@gmail.com, sangwook.sihn.1.ctr@us.af.mil, ruth.pachter@us.af.mil, jonathan.vernon.2@us.af.mil

DOI10.24435/materialscloud:43-js [version v2]

Publication date: Dec 06, 2021

How to cite this record

Rahul Bhowmik, Sangwook Sihn, Ruth Pachter, Jonathan Vernon, Polymer descriptor data set for machine learning prediction of specific heat, Materials Cloud Archive 2021.213 (2021), https://doi.org/10.24435/materialscloud:43-js

Description

We have developed a polymer descriptor data set from the existing data. The data set has 188 descriptors which describe polymer atomic and molecular behavior. The descriptors are mapped to the specific heat of polymers using supervised and unsupervised machine learning approaches. The mapping helps predict the specific heat of polymers at room temperature. The descriptor data set is useful in synthesizing novel polymers with desired heat capacities.

Materials Cloud sections using this data

Files

File name	Size	Description
Cp_Polymer_Data.csv MD5md5:911b6afd3434ad16a3ed4f114dda29f1	29.6 KiB	Polymer descriptor data set is used to map the 188 descriptors to heat capacity using machine learning method, and useful to predict the heat capacities of polymers
README.txt MD5md5:58e2e6f030d1501a3d03965a46f32694	546 Bytes	The file listed the atom names used in various columns of the file, "Cp_Polymer_Data.csv."
structures.zip MD5md5:988baafdc6c5f7b9c51c61dc433010b1	104.6 KiB	The folder contains all the structure files of polymers used to generate the descriptors.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

polymer specific heat descriptors