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.
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.
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.
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.
arXiv:2602. 15648v2 Announce Type: replace Abstract: Inverse design problems are common in engineering and materials science.
arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.
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.
Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability and interpretability of generative materials design.
arXiv:2607. 17910v1 Announce Type: cross Abstract: Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces.
arXiv:2607. 24272v1 Announce Type: cross Abstract: The vast chemical design space and complex, interdependent design variables make catalyst discovery for targeted properties highly labor- and resource-intensive.
arXiv:2504. 12075v4 Announce Type: replace Abstract: In the present work, a generative deep learning framework combining a Co-optimized Variational Autoencoder (Co-VAE) with quantitative structure-property relationship (QSPR) techniques is developed to enable inverse molecular design of fuels.
The inverse design of physical systems governed by partial differential equations is computationally demanding due to the high dimensionality and non-convexity of design spaces. Generative models for inverse design often lack robustness and transferability, whereas evolutionary strategies are robust but struggle in high-dimensional spaces.
arXiv:2605. 17254v3 Announce Type: replace Abstract: Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures according to desired properties.