arXiv:2607. 23480v1 Announce Type: new Abstract: Variational autoencoders (VAEs) transform high-dimensional, often noisy data into a compact latent representation, making downstream optimization more tractable.
By Ye Shi
arXiv:2606. 02507v1 Announce Type: cross Abstract: Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints.
By Anand Babu, Rog\'erio Almeida Gouv\^ea, Gian-Marco Rignanese
arXiv:2607. 24274v1 Announce Type: cross Abstract: Inverse design of three-dimensional porous media is central to applications in filtration, catalysis, energy storage, fuel cells, thermal management, and biomedical scaffolds, but remains challenging because many distinct pore geometries can share similar porosity or permeability while small structural changes can strongly affect transport behaviour.
By Peng Wang
arXiv:2602. 15648v2 Announce Type: replace Abstract: Inverse design problems are common in engineering and materials science.
By Jens U. Kreber, Christian Wei{\ss}enfels, Joerg Stueckler
The paper investigates nonlinear dimensionality reduction for Bayesian optimisation (BO) by transforming high‑dimensional black‑box optimisation problems into a sequence of low‑dimensional latent‑space BO (LSBO) tasks. It extends earlier linear embedding approaches by using variational autoencoders (VAEs), deep metric loss, and adaptive retraining to better capture nonlinear structure, and couples LSBO with sequential domain reduction (SDR‑LSBO) to progressively narrow search domains. Experiments on GPU‑accelerated BoTorch with Matérn‑5/2 Gaussian‑process surrogates show that VAE‑based LSBO outperforms adaptive linear embeddings, and the authors provide a theoretical analysis of latent‑space error versus representation gap under PAC‑Bayes conditions.
By Luo Long, Coralia Cartis, Paz Fink Shustin
arXiv:2410. 08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics.
By Akihiro Fujii, Yoshitaka Ushiku, Koji Shimizu, Anh Khoa Augustin Lu, Satoshi Watanabe