AutoMatBench: An Automatic Optimization Toolkit for the Acceleration of Material Properties Prediction Benchmarking
Material property prediction (MPP) infers key properties from chemical composition and structure, accelerating the discovery and optimization of novel materials. In the realm of MPP, MatBench is a widely accepted benchmarking tool that defines over ten significant problems and provides the paradigm of performance evaluation for AI prediction models. Even though MatBench works well in benchmarking the performances of prediction models on in-distribution (ID) tasks and datasets, it lacks the ability to reflect their performances on out-of-distribution (OOD) material data, resulting failure in new material discovery. By combining the pipelines of MatBench and the existing researches on OOD p...
| Authors | Hongxiao Li, Wanling Gao |
|---|---|
| Primary category | cs.LG |
| Published | 13 July 2026 |
| Last updated at source | 13 July 2026 |
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