arXiv Machine Learning

Tensor Methods: A Unified and Interpretable Approach for Material Design

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 AI
Jun 9

MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

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 Machine Learning
Jun 24

The Degeneracy Distillery

arXiv:2606. 23838v1 Announce Type: new Abstract: When two or more parameters or labels produce similar data, they are degenerate, or hard to distinguish.

By T. Lucas Makinen, Deaglan J. Bartlett, Niall Jeffrey, Benjamin D. Wandelt