Skip to content
DraconiticResearch
Search Sources API
194,226 studies31 sourcesUpdated 24 min ago
PreprintLicence not statedChemRxiv

Accept or abstain? A pre-specified test of reliability gates calibrated on held-out chemistry for molecular property and reaction-yield models

  • Oleksandr Gurbych1
  1. 1Blackthorn AI Ltd.
Open at sourceDOICite

Related

  1. Polymer Informatics Atlas: Property-Specific Representations, Chemistry-Aware Generalization, and Reliability-Aware Machine Learning Across Five Polymer Properties
    Dennis Obinna Orji
    ChemRxivPreprintCC BYFull textMaterials & polymersChemRxiv
  2. Molecular Property Prediction with Well-Calibrated Uncertainties via Graph Neural Networks and Conformal Quantile Regression
    Shih-Cheng Li, Charlles R. A. Abreu, Markus Kraft +1
    ChemRxivPreprintCC BYFull textGeneral chemistryChemRxiv
  3. Systematic evaluation of LLM-based zero-shot model construction in chemistry and materials science: predictive performance and response reliability
    Shunya Maezawa, Tsuyoshi Ueno
    ChemRxivPreprintCC BYFull textMaterials & polymersChemRxiv
  4. Fluorinated carbon nanotubes for electrochemical energy storage: from bonding chemistry to structure–property relationships
    Qianyu Wang, Qianyu Wang, Qianyu Wang +13
    Frontiers in ChemistryPeer-reviewedCC BYFull textMaterials & polymersDOAJ
  5. Physics-Guided Learning with Calibrated Uncertainty for Molecular Thermodynamics Beyond Observed Chemical Space
    Yi-Cheng Shen, Shu Wang, Shiang-Tai Lin
    ChemRxivPreprintLicence not statedGeneral chemistryChemRxiv

Cite

BibTeXRIS
BibTeX
@misc{gurbych2026accept,
  title = {{Accept or abstain? A pre-specified test of reliability gates calibrated on held-out chemistry for molecular property and reaction-yield models}},
  author = {Oleksandr Gurbych},
  howpublished = {ChemRxiv},
  year = {2026},
  month = nov,
  doi = {10.26434/chemrxiv.15011706/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011706/v1},
}
RIS
TY  - UNPB
TI  - Accept or abstain? A pre-specified test of reliability gates calibrated on held-out chemistry for molecular property and reaction-yield models
AU  - Oleksandr Gurbych
PY  - 2026
DA  - 2026/11/04
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011706/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011706/v1
ER  -