arXiv:2604. 11827v2 Announce Type: replace-cross Abstract: Machine learning is revolutionizing chemistry.
By Hannes Kneiding, Luc\'ia Mor\'an-Gonz\'alez, Nishamol Kuriakose, Ainara Nova, David Balcells
arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.
By Auguste de Lambilly, Vladimir Baturin, David Portehault, Guillaume Lambard, Nataliya Sokolovska, Florence d'Alch\'e-Buc, Jean-Claude Crivello
arXiv:2607. 17910v1 Announce Type: cross Abstract: Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces.
By Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park, Anthony Onwuli, Masahiro Negishi, Aron Walsh
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. 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.
By Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu, Xiaoyu Wu, Rongyan Wang, Linjing Li, Dajun Zeng, Yudong Yao, Tingwei Chen, Youwei Wang, Xiaolin Zhao, Jiahui Shi, Jianjun Liu
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.
By Philipp Hoellmer, Stefano Martiniani