arXiv:2606. 28578v1 Announce Type: cross Abstract: Closed-loop materials discovery iterates between proposing candidate structures and evaluating their properties, and property evaluation dominates the cost.
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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.
The study benchmarks 12 deep generative crystal structure prediction models against the template-based TCSP 2.0 on 180 test structures, finding that template retrieval achieves the highest top‑1 success (68.3%). Most generative predictions overlap with template substitutions, and removing entire stoichiometric prototype families from training reduces accuracy by 50‑78%, indicating strong prototype dependence. Only a small subset of predictions remain after such removal, suggesting limited genuine de‑novo capability.
The paper introduces a method that integrates a frozen text‑to‑image diffusion model into density‑based topology optimization via score distillation sampling. By converting a natural language prompt into a generative gradient, the approach lets physics decide which design features survive, achieving significant compliance reductions across multiple domains and physics regimes. An automated pipeline then transforms the optimized density fields into CAD‑ready geometries.
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:2608. 19790v1 Announce Type: new Abstract: Discovering materials with desirable properties often requires searching large candidate spaces while experimental or computational evaluations remain costly.
arXiv:2606. 29082v1 Announce Type: cross Abstract: Would experience designing faster GPU kernels also help close in on a long-standing open mathematical conjecture?