# Machine Learning Based Prediction of Proton Conductivity in Metal-Organic Frameworks

arXiv: https://arxiv.org/abs/2407.09514 · HTML: https://mlsanity.com/paper/2407.09514/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 8 of its 45 references that are in the map.
- First posted on arXiv 18 Jun 2024.

## Builds on (most cited first, 8 of 8)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction](https://mlsanity.com/paper/2010.09885/) (2020)
- [Periodic Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2209.11807/) (2022)
- [MatSciBERT: A Materials Domain Language Model for Text Mining and Information Extraction](https://mlsanity.com/paper/2109.15290/) (2021)
- [polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics](https://mlsanity.com/paper/2209.14803/) (2022)
- [MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction](https://mlsanity.com/paper/2210.14188/) (2022)
- [Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks](https://mlsanity.com/paper/2106.13327/) (2021)
- [MatGD: Materials Graph Digitizer](https://mlsanity.com/paper/2311.12806/) (2023)

## Built on by (most cited first, 2 of 2)

- [EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture](https://mlsanity.com/paper/2511.03122/) (2025)
- [Multimodal Transformer for Sample-Aware Prediction of Metal-Organic Framework Properties](https://mlsanity.com/paper/2604.19383/) (2026)

## Abstract (arXiv)

Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the mechanisms underlying this phenomenon are not fully elucidated, complicating the design of proton-conductive MOFs. In response, we developed a comprehensive database of proton-conductive MOFs and applied machine learning techniques to predict their proton conductivity. Our approach included the construction of both descriptor-based and transformer-based models. Notably, the transformer-based transfer learning (Freeze) model performed the best with a mean absolute error (MAE) of 0.91, suggesting that the proton conductivity of MOFs can be estimated within one order of magnitude using this model. Additionally, we employed feature importance and principal component analysis to explore the factors influencing proton conductivity. The insights gained from our database and machine learning model are expected to facilitate the targeted design of proton-conductive MOFs.