arXiv:2607. 07708v1 Announce Type: cross Abstract: Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization.
By Chen Tang, Yizhou Wang, Jianyu Wu, Lintao Wang, Shixiang Tang, Pengze Li, Encheng Su, Jun Yao, Jiabei Xiao, Yuqi Shi, Jielan Li, Hongxia Hao, Zhangyang Gao, Fang Wu, Ben Fei, Xiangyu Yue, Pan Tan, Bozitao Zhong, Jinouwen Zhang, Aoran Wang, Yan Lu, Jiaheng Liu, Xinzhu Ma, Liang Hong, Mingyue Zheng, Phil Torr, Bowen Zhou, Wanli Ouyang, Lei Bai
arXiv:2605. 02937v2 Announce Type: replace-cross Abstract: Deep learning in de novo protein design has achieved atomic-level fidelity.
By Fang Wu, Weihao Xuan, Heli Qi, Hanqun Cao, Heng-Jui Chang, Zeqi Zhou, Haokai Zhao, Ma Jian, Carl Ma, Yu-Chi Cheng, Kuan Pang, Xiangru Tang, Zehong Wang, Guanlue Li, Hanchen Wang, Kejun Ying, Pan Lu, Chiho Im, Seungju Han, Peng Xia, Tinson Xu, Yinxi Li, Deyao Zhu, Pheng-Ann Heng, Naoto Yokoya, Masashi Sugiyama, Li Erran Li, Jure Leskovec, Yejin Choi
arXiv:2605. 01625v3 Announce Type: replace Abstract: Proteins are inherently multiscale physical systems whose functional properties emerge from coordinated structural organization across multiple spatial resolutions, ranging from atomic interactions to global fold topology.
By Viet Thanh Duy Nguyen, John K. Johnstone, Truong-Son Hy
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:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik
arXiv:2606. 03057v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly used for molecular tasks, but it remains unclear which molecular representation to use.
By Arun Raja, Garrett M. Morris, Kian Ming A. Chai