arXiv:2510. 07474v2 Announce Type: replace Abstract: When designing new materials, it is often necessary to design a material with specific desired properties.
arXiv:2602. 10392v2 Announce Type: replace Abstract: When designing new materials, it is often necessary to tailor the material design to have some desired properties.
arXiv:2606. 29717v1 Announce Type: cross Abstract: Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science.
arXiv:2608. 14063v1 Announce Type: new Abstract: Machine learning is rapidly reshaping constitutive modeling, offers new ways to learn material behavior directly from experimental data, and challenges long-established modeling paradigms.
arXiv:2606. 07146v1 Announce Type: new Abstract: Physics-informed machine learning is often assessed by curve error, although engineering use depends on downstream decisions: ranking candidates, avoiding infeasible designs and limiting regret.
arXiv:2607. 13688v1 Announce Type: new Abstract: Emerging sustainable materials increasingly rely on engineered hierarchy and microstructure to achieve control of their properties and mechanical behavior.
arXiv:2410. 08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics.
arXiv:2606. 11870v1 Announce Type: cross Abstract: Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces.
arXiv:2607. 29225v1 Announce Type: new Abstract: Bayesian Optimization (BO) is widely adopted for data-efficient optimization in scientific and engineering applications, yet its computational cost is rarely evaluated alongside optimization performance.
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.
arXiv:2602. 00424v2 Announce Type: replace Abstract: Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging.
arXiv:2607. 23404v1 Announce Type: new Abstract: Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core.
arXiv:2606. 08287v1 Announce Type: new Abstract: Finite element analysis (FEA) is essential for structural design but remains computationally expensive, particularly when evaluating multiple design iterations or load scenarios.