arXiv:2602. 02320v4 Announce Type: replace-cross Abstract: Molecular function is largely determined by structure.
By Feiyang Cai, Guijuan He, Yi Hu, Jingjing Wang, Joshua Luo, Tianyu Zhu, Srikanth Pilla, Gang Li, Ling Liu, Feng Luo
arXiv:2606. 29667v1 Announce Type: cross Abstract: The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale.
By Subham Ghosh, Shubham Tiwari, Mohammad Ibrahim, Abhishek Tewari
arXiv:2604. 20899v2 Announce Type: replace-cross Abstract: Scalable synthesis remains the gate between MOF discovery and industrial deployment, as scale-up know-how is fragmented across disparate reports.
By Peter Walther, Hongrui Sheng, Xinxin Liu, Bin Feng, Reid Coyle, Xinhua Yan, Kyle Smith, Harrison Kayal, Shyam Chand Pal, Zhiling Zheng
This thesis develops robust and efficient AI frameworks for accelerating crystalline materials discovery by addressing both major stages of the materials-design pipeline: crystal property prediction a...
arXiv:2609.17291v1 Announce Type: new
Abstract: The quest for new materials increasingly relies on predictive models and comprehensive simulations that span scales from atomic to macroscopic levels....
By Marco Luca Sbodio, Marcos Mart\'inez Galindo, Vanessa Lopez, Blanca Biel, Pablo Canca, Pedro Delgado, Jes\'us I. Mendieta-Moreno, Raphael Tack, Maria J. Caturla
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.
By Chenyao Ma, Di Zhang, Weibo Gong, Wei Du, Rui Su, Yuhang Chen, Kan Xu, Huan Gu, Limin Li, Piao Ma, Zhenghao Li, Hao Li