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PreprintCC BYChemRxiv

Directional Prediction Errors Reveal Systematic Underprediction of Low-Pressure Carbon Dioxide Adsorption in Compact Metal–Organic Frameworks

  • Mohammadsadegh Salimian Rizi1,2
  • Angelo Di Bella3,4
  • Shayan Abaei5,6
  • Natalia Lydia Papadantonaki3,4
  • Mehrdad Asgari3,4
6 affiliations
  1. 1Auckland Bioengineering Institute
  2. 2University of Auckland
  3. 3Lucy Cavendish College
  4. 4University of Cambridge
  5. 5School of Chemical Engineering, Faculty of Engineering
  6. 6University of Tehran
Open at sourceDOICite

Abstract

A prediction residual has both magnitude and sign, yet materials-screening studies usually treat only its magnitude as informative. Here we show that residual sign localizes systematic underprediction of low-pressure carbon dioxide (CO2) adsorption to a compact, low-accessibility region of metalorganic-framework (MOF) descriptor space. We analyze 7,306 MOFs in a topology-held-out test set, keeping related framework topologies out of training. A one-sided 90% calibration defines the expected underprediction tail; critically, that tail is not distributed uniformly across materials space. Strong-underprediction incidence falls from 27.6% to 4.0% across accessible-volume-fraction quintiles and from 26.5% to 2.7% across accessible-surface-area quintiles, while rising from 4.2% to 24.7% with density. Individual discrepancies reach 6.35 mmol g−1. Literature-derived structural annotations of leading Mg-and Ca-containing cases motivate the testable hypothesis that global geometric descriptors can miss favorable first adsorption environments in compact frameworks; they do not establish a distinct microscopic adsorption mechanism. A calibrated lower-bound screen provides a separate practical corollary for conservative candidate prioritization. The central result is not the expected size of a positive-error tail, but its structured location in descriptor space. Retaining residual direction therefore provides a chemically interpretable diagnostic of model failure and identifies the next discriminating calculation or experiment.

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Cite

BibTeXRIS
BibTeX
@misc{rizi2026directional,
  title = {{Directional Prediction Errors Reveal Systematic Underprediction of Low-Pressure Carbon Dioxide Adsorption in Compact Metal–Organic Frameworks}},
  author = {Mohammadsadegh Salimian Rizi and Angelo Di Bella and Shayan Abaei and Natalia Lydia Papadantonaki and Mehrdad Asgari},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010251/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010251/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Directional Prediction Errors Reveal Systematic Underprediction of Low-Pressure Carbon Dioxide Adsorption in Compact Metal–Organic Frameworks
AU  - Mohammadsadegh Salimian Rizi
AU  - Angelo Di Bella
AU  - Shayan Abaei
AU  - Natalia Lydia Papadantonaki
AU  - Mehrdad Asgari
PY  - 2026
DA  - 2026/10/12
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010251/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010251/v1
AB  - A prediction residual has both magnitude and sign, yet materials-screening studies usually treat only its magnitude as informative. Here we show that residual sign localizes systematic underprediction of low-pressure carbon dioxide (CO2) adsorption to a compact, low-accessibility region of metalorganic-framework (MOF) descriptor space. We analyze 7,306 MOFs in a topology-held-out test set, keeping related framework topologies out of training. A one-sided 90% calibration defines the expected underprediction tail; critically, that tail is not distributed uniformly across materials space. Strong-underprediction incidence falls from 27.6% to 4.0% across accessible-volume-fraction quintiles and from 26.5% to 2.7% across accessible-surface-area quintiles, while rising from 4.2% to 24.7% with density. Individual discrepancies reach 6.35 mmol g−1. Literature-derived structural annotations of leading Mg-and Ca-containing cases motivate the testable hypothesis that global geometric descriptors can miss favorable first adsorption environments in compact frameworks; they do not establish a distinct microscopic adsorption mechanism. A calibrated lower-bound screen provides a separate practical corollary for conservative candidate prioritization. The central result is not the expected size of a positive-error tail, but its structured location in descriptor space. Retaining residual direction therefore provides a chemically interpretable diagnostic of model failure and identifies the next discriminating calculation or experiment.
ER  -