Towards accelerating physical discovery via non-interactive and interactive multi-fidelity Bayesian Optimization: Current challenges and future opportunities

1 code implementation • 20 Feb 2024 • Arpan Biswas, Sai Mani Prudhvi Valleti, Rama Vasudevan, Maxim Ziatdinov, Sergei V. Kalinin

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often non-differentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces.

Active Learning Bayesian Optimization