Hybridizing expert descriptors and learned embeddings yields transferable Mat2Vec-* element representations
Element representations bridge chemical identity and machine-learning models for materials prediction, but handcrafted descriptors, corpus-derived embeddings, and supervised embeddings are typically treated as separate choices. Here we show that handcrafted and supervised representations encode complementary chemical information and that supervised element geometry can be distilled into reusable element tables (Mat2Vec- * ). Across eight structure-based MatBench regression tasks, controlled CGCNN and MEGNet benchmarks span 2,240 models over representation mixtures and latent dimensions. The top-performing models define rotation-invariant cosine-distance relations from which we reconstruct Mat2Vec- * . In composition-only model (CrabNet), these tables replace or augment corpus-derived Mat2Vec, with most configurations improving performance across all four MatBench composition tasks. On the Matbench Discovery WBM benchmark, Mat2Vec- * features further reduce errors for several modern structure-based predictors through lightweight residual correction. Together, these results establish Mat2Vec- * as a compact, transferable supervised chemical prior for materials prediction.
Authors
- Yuhang Wang
- Xiaotong Liu (ORCID: https://orcid.org/0000-0001-7755-2530)
- Haotian Chen
- Qiong Feng
- Tao Yang
Institutions
- Chinese Academy of Sciences (CN)
- Beijing Water Science and Technology Institute (CN)
- Institute of Coal Chemistry (CN)
- State Key Laboratory of Coal Conversion (CN)
- Beijing Information Science & Technology University (CN)
Publication Details
- Journal
- Communications Chemistry
- Published
- 2026-10-30
- DOI
- https://doi.org/10.1038/s42004-026-02246-6
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China