{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/materials-property-prediction-with","title":"Materials Property Prediction with Uncertainty Quantification: A Benchmark Study","arxiv_id":"2211.02235","date":"2022-11-04","proceeding":null,"authors":["Daniel Varivoda","Rongzhi Dong","Sadman Sadeed Omee","Jianjun Hu"],"abstract":"Uncertainty quantification (UQ) has increasing importance in building robust high-performance and generalizable materials property prediction models. It can also be used in active learning to train better models by focusing on getting new training data from uncertain regions. There are several categories of UQ methods each considering different types of uncertainty sources. Here we conduct a comprehensive evaluation on the UQ methods for graph neural network based materials property prediction and evaluate how they truly reflect the uncertainty that we want in error bound estimation or active learning. Our experimental results over four crystal materials datasets (including formation energy, adsorption energy, total energy, and band gap properties) show that the popular ensemble methods for uncertainty estimation is NOT the best choice for UQ in materials property prediction. For the convenience of the community, all the source code and data sets can be accessed freely at \\url{https://github.com/usccolumbia/materialsUQ}.","url_abs":"https://arxiv.org/abs/2211.02235v2","url_pdf":"https://arxiv.org/pdf/2211.02235v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"materials-property-prediction-with","repo_url":"https://github.com/usccolumbia/materialsuq","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[{"task_slug":"active-learning","task_name":"Active Learning"},{"task_slug":"band-gap","task_name":"Band Gap"},{"task_slug":"formation-energy","task_name":"Formation Energy"},{"task_slug":"graph-neural-network","task_name":"Graph Neural Network"},{"task_slug":"prediction","task_name":"Prediction"},{"task_slug":"property-prediction","task_name":"Property Prediction"},{"task_slug":"uncertainty-quantification","task_name":"Uncertainty Quantification"}],"methods":[{"method_slug":"graph-neural-network","method_name":"Graph Neural Network"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}