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.
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: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. 29082v1 Announce Type: cross Abstract: Would experience designing faster GPU kernels also help close in on a long-standing open mathematical conjecture?
arXiv:2607. 12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly.
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: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:2605. 26540v2 Announce Type: replace-cross Abstract: Energetic materials power mining, demolition, propulsion and airbags, yet today's compounds were designed decades ago.
arXiv:2608. 15669v1 Announce Type: new Abstract: Scientific discovery often involves optimising expensive-to-evaluate objectives over vast, structured, and open-ended hypothesis spaces, such as molecules, protein sequences, and computer programs.
arXiv:2606. 08238v1 Announce Type: new Abstract: Constitutive modeling of the relationship between process-imposed material states and fundamental material properties is critical to control of material microstructure in manufacturing processes.
arXiv:2607. 07863v1 Announce Type: new Abstract: In physically dominated machining processes, experimental datasets are small, expensive, and material-specific; in this regime, data curation, evaluation design, and the form of physics integration can matter as much as the learning algorithm.
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:2605. 09708v2 Announce Type: replace-cross Abstract: We present Metal-Sci, a 10-task benchmark of scientific Apple Silicon Metal compute kernels spanning six optimization regimes (stencils, all-pairs in $n$-body problems, multi-field Boltzmann, neighbor-list molecular dynamics, multi-kernel PDE, FFT).