bayesian-optimization-9a78eacb·2 events·first seen Aliases: Bayesian Optimization
This arxiv review surveys recent advances in generative modeling for inverse materials design, covering variational autoencoders, normalizing flows, autoregressive models, and diffusion models applied to crystalline solid discovery. It examines how multimodal learning fuses crystal structures, thermodynamic data, spectroscopy, microscopy, and scientific text into transferable chemical-space representations. The paper also reviews closed-loop design pipelines integrating conditional generation with Bayesian optimization, reinforcement learning, and active learning, and identifies recurring failure modes including surrogate exploitation, diversity collapse, and the stability-synthesizability gap.
This paper addresses miscalibration in Gaussian process predictive distributions used for Bayesian optimization, focusing specifically on the lower tail relevant to minimization objectives. The authors introduce a framework for 'goal-oriented' spatial calibration below a threshold t, defining occurrence calibration and thresholded μ-calibration on sublevel sets. They propose tcGP, a post-hoc calibration method, and prove the resulting EI-based optimizer remains dense in the design space. Experiments on standard benchmarks show tcGP improves both lower-tail calibration and overall BO performance compared to standard and globally calibrated GP models.