Journal
SCIENTIFIC DATA
Volume 9, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41597-022-01181-0
Keywords
-
Categories
Funding
- DARPA [D18AP00039]
- Office of Naval Research [N00014-20-1-2150]
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012702]
- National Science Foundation Graduate Research Fellowship [1122374]
- Burroughs Wellcome Fund
- AAAS Marion Milligan Mason Award
Ask authors/readers for more resources
This study presents a workflow using natural language processing to mine information about MOF structure and stability, as well as employing machine learning models to predict stability of new MOFs. By obtaining data through text mining and experimentation, the researchers developed a web interface for users to make stability predictions on new MOFs. The study also encourages community feedback to improve stability models through active learning.
We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal-organic framework (MOF) literature describing structurally characterized MOFs and their solvent removal and thermal stabilities. We obtain over 2,000 solvent removal stability measures from text mining and 3,000 thermal decomposition temperatures from thermogravimetric analysis data. We assess the validity of our NLP methods and the accuracy of our extracted data by comparing to a hand-labeled subset. Machine learning (ML, i.e. artificial neural network) models trained on this data using graph- and pore-geometry-based representations enable prediction of stability on new MOFs with quantified uncertainty. Our web interface, MOFSimplify, provides users access to our curated data and enables them to harness that data for predictions on new MOFs. MOFSimplify also encourages community feedback on existing data and on ML model predictions for community-based active learning for improved MOF stability models.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available