{"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/accelerating-materials-discovery-with","title":"Accelerating Materials Discovery with Bayesian Optimization and Graph Deep Learning","arxiv_id":"2104.10242","date":"2021-04-20","proceeding":null,"authors":["Yunxing Zuo","Mingde Qin","Chi Chen","Weike Ye","Xiangguo Li","Jian Luo","Shyue Ping Ong"],"abstract":"Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive density functional theory (DFT) calculations, which limits ML-based exploration to either known crystals or a small number of hypothetical crystals. Here, we demonstrate that the application of Bayesian optimization with symmetry constraints using a graph deep learning energy model can be used to perform \"DFT-free\" relaxations of crystal structures. Using this approach to significantly improve the accuracy of ML-predicted formation energies and elastic moduli of hypothetical crystals, two novel ultra-incompressible hard materials MoWC2 (P63/mmc) and ReWB (Pca21) were identified and successfully synthesized via in-situ reactive spark plasma sintering from a screening of 399,960 transition metal borides and carbides. This work addresses a critical bottleneck to accurate property predictions for hypothetical materials, paving the way to ML-accelerated discovery of new materials with exceptional properties.","url_abs":"https://arxiv.org/abs/2104.10242v1","url_pdf":"https://arxiv.org/pdf/2104.10242v1.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":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"accelerating-materials-discovery-with","repo_url":"https://github.com/materialsvirtuallab/maml","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"tf","reach":{"status":"ok","spdx":"BSD-3-Clause"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2104.10242","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2104.10242"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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