Probabilistic Phase Labeling and Lattice Refinement for Autonomous Material Research

1 code implementation • 15 Aug 2023 • Ming-Chiang Chang, Sebastian Ament, Maximilian Amsler, Duncan R. Sutherland, Lan Zhou, John M. Gregoire, Carla P. Gomes, R. Bruce van Dover, Michael O. Thompson

X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery processes.

X-Ray Diffraction (XRD)

Automating Crystal-Structure Phase Mapping: Combining Deep Learning with Constraint Reasoning

no code implementations • 21 Aug 2021 • Di Chen, Yiwei Bai, Sebastian Ament, Wenting Zhao, Dan Guevarra, Lan Zhou, Bart Selman, R. Bruce van Dover, John M. Gregoire, Carla P. Gomes

DRNets compensate for the limited data by exploiting and magnifying the rich prior knowledge about the thermodynamic rules governing the mixtures of crystals with constraint reasoning seamlessly integrated into neural network optimization.

Autonomous synthesis of metastable materials

no code implementations • 19 Jan 2021 • Sebastian Ament, Maximilian Amsler, Duncan R. Sutherland, Ming-Chiang Chang, Dan Guevarra, Aine B. Connolly, John M. Gregoire, Michael O. Thompson, Carla P. Gomes, R. Bruce van Dover

Autonomous experimentation enabled by artificial intelligence (AI) offers a new paradigm for accelerating scientific discovery.

Active Learning Efficient Exploration +1