新闻 · arXiv cs.AI

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…