# Unifying Mixed Gas Adsorption in Molecular Sieve Membranes and MOFs using Machine Learning

arXiv: https://arxiv.org/abs/2406.13389 · HTML: https://mlsanity.com/paper/2406.13389/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 5 of its 94 references that are in the map.
- First posted on arXiv 19 Jun 2024.

## Builds on (most cited first, 5 of 5)

- [XGBoost: A Scalable Tree Boosting System](https://mlsanity.com/paper/1603.02754/) (2016)
- [Training Compute-Optimal Large Language Models](https://mlsanity.com/paper/2203.15556/) (2022)
- [Few-Shot Parameter-Efficient Fine-Tuning is Better and Cheaper than In-Context Learning](https://mlsanity.com/paper/2205.05638/) (2022)
- [TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems](https://mlsanity.com/paper/1603.04467/) (2016)
- [Big-Data Science in Porous Materials: Materials Genomics and Machine Learning](https://mlsanity.com/paper/2001.06728/) (2020)

## Abstract (arXiv)

Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of adsorbents is challenging, owing to the diversity in their chemical structures. Moreover, models trained only on single gas adsorption data are incapable of predicting adsorption isotherms for binary gas mixtures. In this work, we address these problems using feature vectors comprising only the physical properties of the gas mixtures and adsorbents. Our model is trained on adsorption isotherms of both single and binary mixed gases inside carbon molecular sieving membrane (CMSM), together with data available from CoRE MOF database. The trained models are capable of accurately predicting the adsorption trends in both classes of materials, for both pure and binary components. ML architecture designed for one class of material, is not suitable for predicting the other class, even after proper training, signifying that the model must be trained jointly for proper predictions and transferability. The model is used to predict with good accuracy the CO2 uptake inside CALF-20 framework. This work opens up a new avenue for predicting complex adsorption processes for gas mixtures in a wide range of materials.