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
The paper introduces a physics-informed neural network (PINN) framework for modeling fluid flow in dual‑network porous media, specifically addressing double porosity/permeability (DPP) systems. The framework embeds governing equations and boundary conditions into the loss function with adaptive weighting, employs dynamic collocation point selection, and uses shared trunk architectures to efficiently capture coupled pore‑network behavior. It is mesh‑free, accurately handles discontinuities across layered domains, and supports robust inverse analysis for parameter identification, with a systematic convergence study validating its stability and accuracy.
By V. S. Maduri, K. B. Nakshatrala
Co-PiLOT is a latent optimization framework that maps candidate physical structures through a generative encoder-decoder, using the decoder as a learned validity prior and performing physics-informed black-box optimization in latent space. It is applied to the inverse design of magnesium alloy microstructure/texture, employing a vision transformer encoder paired with latent diffusion, diffusion transformer, and rectified-flow transformer decoders trained on an 80,000-sample EBSD dataset to produce a minimal bottleneck representation. The MERIDIAN optimizer, driven by a deep-kernel Gaussian process and failure-aware feasibility prediction, achieves the best target-driven objective score within 160 simulations, reducing relative target error by 3–22% compared to seven baseline methods.
By Mahish K. Guru, Mayank Nagar, Ayush vyas, Jan Bohlen, Roland Aydin, Noomane Ben Khalifa
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
arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.
By Auguste de Lambilly, Vladimir Baturin, David Portehault, Guillaume Lambard, Nataliya Sokolovska, Florence d'Alch\'e-Buc, Jean-Claude Crivello
arXiv:2607. 21660v1 Announce Type: cross Abstract: Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery.
By Xianyuan Liu, Charles Anjah, Benjamin E. Jolly, Jonathon F. S. Markanday, Joshua Berry, Haolin Wang, Nicola A. Morley, Robert D. J. Oliver, Alexandra J. Ramadan, Delvin Ce Zhang, Katerina A. Christofidou, Haiping Lu