Efficient Data Utilization in Training Machine Learning Models for Nanoporous Materials Screening

Gómez‐Gualdrón, Diego A.; Simon, Cory; Colón, Yamil J.

doi:10.1002/9781119819783.ch13

Cited by 2 publications

(1 citation statement)

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“…Machine learning (ML) seems poised to be an important tool to predict adsorption in MOFs. [17][18][19][20][21][22] However, developing ML that can comprehensively navigate the immense space formed by different MOF and molecule pairings demands a high volume of training data to achieve reliable predictions. Acquiring such large datasets can be an arduous, time-consuming, and computationally expensive task.…”

Section: Mainmentioning

confidence: 99%

Active learning of alchemical adsorption simulations; towards a universal adsorption model.

Osaro,

Fajardo-Rojas,

Cooper

et al. 2024

Preprint

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Adsorption is a fundamental process studied in materials science and engineering because it plays a critical role in various applications, including gas storage and separation. Understanding and predicting gas adsorption within porous materials demands comprehensive computational simulations that are often resource intensive, limiting the identification of promising materials. Active learning (AL) methods offer an effective strategy to reduce the computational burden by selectively acquiring critical data for model training. Metal-organic frameworks (MOFs) exhibit immense potential across various adsorption applications due to their porous structure and their modular nature, leading to diverse pore sizes and chemistry that serve as an ideal platform to develop adsorption models. Here, we demonstrate the efficacy of AL in predicting gas adsorption within MOFs using “alchemical” molecules and their interactions as surrogates for real molecules. We first applied AL separately to each MOF, reducing the training dataset size by 57.5% while retaining predictive accuracy. Subsequently, we amalgamated the refined datasets across 1800 MOFs to train a multilayer perceptron (MLP) model, successfully predicting adsorption of real molecules. Furthermore, by integrating MOF features into the AL framework using principal component analysis (PCA), we navigated MOF space effectively, achieving high predictive accuracy with only a subset of MOFs. Our results highlight AL's efficiency in reducing dataset size, enhancing model performance, and offering insights into adsorption phenomenon in large datasets of MOFs. This study underscores AL's crucial role in advancing computational material science and developing more accurate and less data intensive models for gas adsorption in porous materials.

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