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.

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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

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article

Hybridizing expert descriptors and learned embeddings yields transferable Mat2Vec-* element representations

Yuhang Wang, Xiaotong Liu, Haotian Chen, Qiong Feng et al.
3 links
Communications Chemistry
Machine Learning in Materials Science
article

Hybridizing expert descriptors and learned embeddings yields transferable Mat2Vec-* element representations

Yuhang Wang, Xiaotong Liu, Haotian Chen, Qiong Feng, Tao Yang
article en

Abstract

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.

Communications ChemistryVol. 9(1)
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)
National Natural Science Foundation of China
Openalex Percentile: Top 29%
Machine Learning in Materials Science
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Hybridizing expert descriptors and learned embeddings yields transferable Mat2Vec-* element representations — Yuhang Wang, Xiaotong Liu, et al. · Communications Chemistry (2026) | TGRS Research Map | TGRS