Perspective from a Hubbard <i>U</i>-density corrected scheme towards a spin crossover-mediated change in gas affinity

Mariano, A. L.; Fernández-Blanco, A.; Poloni, R.

doi:10.1063/5.0157971

Cited by 1 publication

(1 citation statement)

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“…Metal–organic frameworks (MOFs), , formed through coordination bonds between metal ions and organic ligands, are promising materials for efficient gas capture and separation , due to their ultrahigh porosity, chemical tunability, and large surface area. , Recently, they have been shown to be potential candidate materials also for energy storage, − water harvesting, , catalysis, , and sensing, thus evoking an interest in the electronic properties of MOFs. ,− The virtually infinite combinations of their building units result in a remarkably large variety of properties , in MOFs. As such, the identification and discovery of novel MOFs with specific properties become challenging.…”

Section: Introductionmentioning

confidence: 99%

Informative Training Data for Efficient Property Prediction in Metal–Organic Frameworks by Active Learning

Jose,

Devijver,

Jakse

et al. 2024

J. Am. Chem. Soc.

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In recent data-driven approaches to material discovery, scenarios where target quantities are expensive to compute and measure are often overlooked. In such cases, it becomes imperative to construct a training set that includes the most diverse, representative, and informative samples. Here, a novel regression tree-based active learning algorithm is employed for such a purpose. It is applied to predict the band gap and adsorption properties of metal−organic frameworks (MOFs), a novel class of materials that results from the virtually infinite combinations of their building units. Simpler and low dimensional descriptors, such as those based on stoichiometric and geometric properties, are used to compute the feature space for this model owing to their ability to better represent MOFs in the low data regime. The partitions given by a regression tree constructed on the labeled part of the data set are used to select new samples to be added to the training set, thereby limiting its size while maximizing the prediction quality. Tests on the QMOF, hMOF, and dMOF data sets reveal that our method constructs small training data sets to learn regression models that predict the target properties more efficiently than existing active learning approaches, and with lower variance. Specifically, our active learning approach is highly beneficial when labels are unevenly distributed in the descriptor space and when the label distribution is imbalanced, which is often the case for real world data. The regions defined by the tree help in revealing patterns in the data, thereby offering a unique tool to efficiently analyze complex structure−property relationships in materials and accelerate materials discovery.

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