About

Repository for the development of IntelliPore: A Foundation Model for Gas Adsorption in Porous Materials.

By leveraging 12.5 million publicly available adsorption data from MOFs and COFs, IntelliPore provides:

• Transferable representations across adsorption tasks and porous material classes
• Few-shot adaptation, substantially reducing the amount of of required downstream labeled data
• State-of-the-art performance for gas adsorption property prediction
• Exceptional parameter efficiency with only 0.86M parameters, enabling rapid fine-tuning and inference

Resources

• The pretrained model is distributed through the AIdsorb package
• A complete example to fine-tune the model is available at the AIdsorb Gallery
• Fine-tuned models are available at: https://github.com/adosar/intellipore-models
• Online demo is available at: https://aidsorb-online.streamlit.app/Predict_with_energy_images

Performance summary

$R^2$ (higher is better) of IntelliPore and other baseline models for gas adsorption property prediction.

Best model is highlighted with bold.

Adsorption Property	CGCNN	MOFormer	PMTransformer	SpbNet	IntelliPore
CO₂ uptake at 298 K and 2.5 bar (MOFs)	0.605	0.563	0.886	0.944	0.943
CH₄ uptake at 298 K and 2.5 bar (MOFs)	0.667	0.608	0.853	0.924	0.960
N₂ uptake at 298 K and 0.9 bar (MOFs)	0.634	0.562	0.777	0.874	0.906
Xe binary uptake at 273 K and 10 bar (MOFs)	0.697	0.675	0.901	0.926	0.946
Kr binary uptake at 273 K and 10 bar (MOFs)	0.733	0.736	0.842	0.856	0.899
H₂ uptake at 77 K and 2 bar (MOFs)	0.621	0.627	0.932	0.975	0.985
CO₂ heat of adsorption at 298 K and 2.5 bar (MOFs)	0.812	0.755	0.906	0.903	0.909
H₂ heat of adsorption at 77 K and 2 bar (MOFs)	0.798	0.711	0.895	0.905	0.926
CH₄ uptake at 298 K and 5.8 bar (COFs)	0.516	0.566	0.909	0.952	0.989
CH₄ uptake at 298 K and 65 bar (COFs)	0.556	0.541	0.967	0.976	0.987
CH₄ uptake at 298 K and 1 bar (PPNs)	0.293	0.417	0.559	0.890	0.973
CH₄ uptake at 298 K and 65 bar (PPNs)	0.692	0.636	0.942	0.968	0.987
CH₄ unitless Henry coefficient at 298 K (ZEOs)	0.237	0.107	0.435	0.809	0.910
CH₄ isosteric heat of adsorption at 298 K (ZEOs)	0.411	0.388	0.836	0.935	0.973
C₃H₈/C₃H₆ selectivity at 298 K and 1 bar (MOFs)	0.020	-0.010	0.401	0.317	0.742
C₃H₈/C₃H₆ infinite dillution selectivity at 298 K (MOFs)	0.293	0.201	0.599	0.627	0.916
C₃H₆ binary uptake at 298 K and 1 bar (MOFs)	0.727	0.602	0.824	0.900	0.942
C₃H₈ binary uptake at 298 K and 1 bar (MOFs)	0.736	0.689	0.875	0.923	0.946
$N_\mathrm{C_3H_8} \times \log(S_\mathrm{C_3H_8/C_3H_6})$ at 298 K and 1 bar (MOFs)	0.358	0.266	0.528	0.630	0.816
C₃H₈ log Henry coefficient at 298 K (MOFs)	0.239	0.064	0.337	0.351	0.873
C₃H₆ log Henry coefficient at 298 K (MOFs)	0.299	0.192	0.481	0.647	0.898
CH₄/N₂ selectivity and 298 K and 0.1 bar (MOFs)	0.752	0.286	0.823	0.866	0.885
CH₄/N₂ selectivity and 298 K and 10 bar (MOFs)	0.728	0.723	0.912	0.947	0.962
CH₄/N₂ selectivity and 298 K and 1 bar (MOFs)	0.718	0.698	0.905	0.949	0.968
CH₄ binary uptake at 298 K and 0.1 bar (MOFs)	0.523	0.452	0.714	0.900	0.951
CH₄ binary uptake at 298 K and 10 bar (MOFs)	0.701	0.707	0.815	0.929	0.935
CH₄ binary uptake at 298 K and 1 bar (MOFs)	0.496	0.617	0.769	0.918	0.951
N₂ binary uptake at 298 K and 0.1 bar (MOFs)	0.550	0.588	0.710	0.869	0.911
N₂ binary uptake at 298 K and 10 bar (MOFs)	0.792	0.814	0.886	0.943	0.943
N₂ binary uptake at 298 K and 1 bar (MOFs)	0.617	0.661	0.783	0.924	0.905

Citing

If you use any of these models in your research, please cite:

@article{intellipore2025,
  title   = {IntelliPore: A Foundation Model for Gas Adsorption in Porous Materials},
  author  = {Author, A. and Author, B. and ...},
  journal = {Journal},
  year    = {2025},
  doi     = {TBD}
}