SteelAgent: LLM-Orchestrated, Physics-Informed Steel Property Prediction with Audited Generalization and Calibrated Uncertainty

Computer Science > Machine Learning

[Submitted on 3 Nov 2026]

Title:SteelAgent: LLM-Orchestrated, Physics-Informed Steel Property Prediction with Audited Generalization and Calibrated Uncertainty

View PDF HTML (experimental)Abstract:Steel property models can perform well on random test splits even when they extrapolate poorly to unfamiliar alloys. SteelAgent couples metallurgical descriptors and machine-learning models with a language-model interface for property prediction, uncertainty reporting and inverse design. We examine how the choice of held-out unit changes the conclusions drawn from SteelBench tensile-strength evaluations. For gradient boosting, pooled out-of-fold $R^2$ fell from 0.859 on a random split to 0.113 when steel families were held out. Empirical coverage of nominal 90% prediction intervals ranged from 91.0% under random splitting to 37.6% on held-out sources. The effect of physics-derived features depended on the evaluation. They increased gradient-boosting $R^2$ by 0.2534 in a 17-family holdout analysis and decreased it by 0.358 in a separate four-grade laboratory analysis. We report group-level errors and a synthetic regression experiment illustrating how calibration can deteriorate on held-out groups. These results motivate reporting the evaluation population alongside a property estimate or compliance score.

Additional Features

Current browse context:

cs.LG

Change to browse by:

References & Citations

Loading...

Bibliographic and Citation Tools

Bibliographic Explorer (What is the Explorer?)

Connected Papers (What is Connected Papers?)

Litmaps (What is Litmaps?)

scite Smart Citations (What are Smart Citations?)

Code, Data and Media Associated with this Article

alphaXiv (What is alphaXiv?)

CatalyzeX Code Finder for Papers (What is CatalyzeX?)

DagsHub (What is DagsHub?)

Gotit.pub (What is GotitPub?)

Hugging Face (What is Huggingface?)

ScienceCast (What is ScienceCast?)

Demos

Recommenders and Search Tools

Influence Flower (What are Influence Flowers?)

CORE Recommender (What is CORE?)

IArxiv Recommender

(What is IArxiv?)

arXivLabs: experimental projects with community collaborators

arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.