Tag: Materials Discovery

ScientificML

Proposes a nearly-instant latent space Bayesian optimization method that replaces expensive sequential decision-making with sampling overhead, making BO practical for generative model-driven de novo design pipelines with cheap virtual screens.

Materials

A comprehensive materials science dataset with ~500K peer-reviewed publications, 139K phase diagrams, 409K crystalline nanostructures, and 1M+ physical property sets, enabling computational materials design and ML-driven materials informatics research.

Materials Science / First Principles

Google DeepMind's GNN system for materials discovery predicting 2.2M new crystal structures with 380k stable ones, expanding known stable materials by nearly an order of magnitude.