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.
arXiv:2601. 21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening.
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.
arXiv:2607. 17910v1 Announce Type: cross Abstract: Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces.
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:2606. 31366v1 Announce Type: cross Abstract: Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate.
arXiv:2604. 11827v2 Announce Type: replace-cross Abstract: Machine learning is revolutionizing chemistry.
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.
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: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. 28079v1 Announce Type: new Abstract: Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development.
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:2511. 14007v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) raises expectations of substantial increases in rates of technological progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.