{"title":"Optimizing casting process using a combination of small data machine learning and phase-field simulations","authors":"Xiaolong Pei, Jiaqi Pei, Hua Hou, Yuhong Zhao","doi":"10.1038/s41524-025-01524-6","DOIUrl":null,"url":null,"abstract":"<p>It has been a challenge to employ machine learning (ML) to optimize casting processes due to the scarcity of data and difficulty in feature expansion. Here, we introduce a nearest neighbor search method to optimize the stratified random sampling in Latin hypercube sampling (LHS) and propose a new revised LHS coupled with Bayesian optimization (RLHS-BO). Using this method, we optimized the squeeze-casting process for mine fuel tank partition castings for the first time with an ultra-small dataset of 25 samples. Compared to traditional methods such as random sampling, interval sampling, orthogonal design (OD), and central composite design (CCD), our approach covers the process parameter space more, reduces the data volume by approximately 50%, and achieves process optimization beyond five factors-five levels with fewer data. Through RLHS and 6 iterations of experiments, the optimal process was identified, and the ultimate tensile strength (UTS) of partition casting under the optimal process reached 239.7 MPa, with an elongation (EL) of 12.2%, showing increases of 17.6% and 18.4% over the optimal values in the initial dataset. Finally, a combination of Shapley additive interpretation (SHAP) and phase-field method (PFM) of solidification dendrite growth was used to address the issue of weak physical interpretability in ML models.</p>","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"58 1","pages":""},"PeriodicalIF":9.4000,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"npj Computational Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1038/s41524-025-01524-6","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
It has been a challenge to employ machine learning (ML) to optimize casting processes due to the scarcity of data and difficulty in feature expansion. Here, we introduce a nearest neighbor search method to optimize the stratified random sampling in Latin hypercube sampling (LHS) and propose a new revised LHS coupled with Bayesian optimization (RLHS-BO). Using this method, we optimized the squeeze-casting process for mine fuel tank partition castings for the first time with an ultra-small dataset of 25 samples. Compared to traditional methods such as random sampling, interval sampling, orthogonal design (OD), and central composite design (CCD), our approach covers the process parameter space more, reduces the data volume by approximately 50%, and achieves process optimization beyond five factors-five levels with fewer data. Through RLHS and 6 iterations of experiments, the optimal process was identified, and the ultimate tensile strength (UTS) of partition casting under the optimal process reached 239.7 MPa, with an elongation (EL) of 12.2%, showing increases of 17.6% and 18.4% over the optimal values in the initial dataset. Finally, a combination of Shapley additive interpretation (SHAP) and phase-field method (PFM) of solidification dendrite growth was used to address the issue of weak physical interpretability in ML models.
期刊介绍:
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.