Skip to content
DraconiticResearch
Search Sources API
194,226 studies31 sourcesUpdated 8 min ago
PreprintLicence not statedChemRxiv

Physics-Guided Learning with Calibrated Uncertainty for Molecular Thermodynamics Beyond Observed Chemical Space

  • Yi-Cheng Shen1,2
  • Shu Wang3
  • Shiang-Tai Lin1,2
  1. 1Department of Chemical Engineering
  2. 2National Taiwan University
  3. 3AspenTech, 20 Crosby Dr, Bedford, Massachusetts, 01730
Open at sourceDOICite

Related

  1. Error Models for Uncertainty Quantification in Molecular Machine Learning
    Raquel Parrondo-Pizarro, Jessica Lanini, Raquel Rodríguez-Pérez
    ChemRxivPreprintCC BY-NC-NDFull textGeneral chemistryChemRxiv
  2. Solid-Phase Standard Enthalpies of Formation from SMILES with a Calibrated Per-Molecule Uncertainty: Application to a 13 606-Compound CHONFCl Inventory
    Luc E. Brunet
    ChemRxivPreprintCC BYFull textGeneral chemistryChemRxiv
  3. Accept or abstain? A pre-specified test of reliability gates calibrated on held-out chemistry for molecular property and reaction-yield models
    Oleksandr Gurbych
    ChemRxivPreprintLicence not statedGeneral chemistryChemRxiv
  4. 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
  5. Large language models as collaborators in molecular thermodynamics: a case study of the LLM-assisted development of SAFT-VR IMP, an equation of state for polar fluids
    Werner A. Müller, Benoit Creton, Carlos Nieto-Draghi +1
    ChemRxivPreprintCC BY-NC-NDFull textGeneral chemistryChemRxiv

Cite

BibTeXRIS
BibTeX
@misc{shen2026physicsguided,
  title = {{Physics-Guided Learning with Calibrated Uncertainty for Molecular Thermodynamics Beyond Observed Chemical Space}},
  author = {Yi-Cheng Shen and Shu Wang and Shiang-Tai Lin},
  howpublished = {ChemRxiv},
  year = {2026},
  month = nov,
  doi = {10.26434/chemrxiv.15011689/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011689/v1},
}
RIS
TY  - UNPB
TI  - Physics-Guided Learning with Calibrated Uncertainty for Molecular Thermodynamics Beyond Observed Chemical Space
AU  - Yi-Cheng Shen
AU  - Shu Wang
AU  - Shiang-Tai Lin
PY  - 2026
DA  - 2026/11/04
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011689/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011689/v1
ER  -