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cs.LG2024
Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization
Onur Boyar, Yanheng Gu, Yuji Tanaka +3
Generative modeling of crystal structures is significantly challenged by the complexity of input data, which constrains the ability of these models to explore and discover novel cr…
cs.LG2024
Latent Space Bayesian Optimization with Latent Data Augmentation for Enhanced Exploration
Onur Boyar, Ichiro Takeuchi
Latent Space Bayesian Optimization (LSBO) combines generative models, typically Variational Autoencoders (VAE), with Bayesian Optimization (BO) to generate de-novo objects of inter…