Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture

Bowen Deng, Thijs Stuyver

Open source

DOI
10.1021/acs.jcim.4c02014
Published
2025-01-09
Container
Journal of Chemical Information and Modeling
Publisher
American Chemical Society (ACS)
Open access
unknown

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BibTeX

@article{allodium:10.1021/acs.jcim.4c02014,
  title = {Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture},
  author = {Bowen Deng and Thijs Stuyver},
  year = {2025},
  journal = {Journal of Chemical Information and Modeling},
  doi = {10.1021/acs.jcim.4c02014},
  url = {https://doi.org/10.1021/acs.jcim.4c02014}
}

RIS

TY  - JOUR
TI  - Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture
AU  - Bowen Deng
AU  - Thijs Stuyver
PY  - 2025
JO  - Journal of Chemical Information and Modeling
DO  - 10.1021/acs.jcim.4c02014
UR  - https://doi.org/10.1021/acs.jcim.4c02014
ER  - 

APA

Deng, B., & Stuyver, T. (2025). Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.4c02014

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