arXiv:2606. 14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings.
By Dominik Geng, Florian Graf, Martin Uray, Roland Kwitt
arXiv:2505. 04346v2 Announce Type: replace Abstract: Clustering aims at partitioning data points into groups of similar objects without knowing about the class labels.
By Arghya Pratihar, Kushal Bose, Swagatam Das
arXiv:2602. 06989v2 Announce Type: replace-cross Abstract: Carbonate reservoirs offer significant capacity for subsurface carbon storage, oil production, and underground hydrogen storage.
By Zhenkai Bo, Ahmed H. Elsheikh, Hannah P. Menke, Julien Maes, Sebastian Geiger, Muhammad Z. Kashim, Zainol A. A. Bakar, Kamaljit Singh
arXiv:2607. 17412v1 Announce Type: new Abstract: A hallmark of neurodegenerative diseases such as Alzheimer's and Parkinson's is the aberrant aggregation of proteins into amyloid fibrils, and small molecules that selectively bind to these fibrils hold promise as diagnostics, imaging probes, and therapeutics.
By Yasheng Sun, Bohan Li, Youqi Tao, J\"urgen Schmidhuber
arXiv:2505. 12650v2 Announce Type: replace-cross Abstract: Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity.
By Yaotian Yang, Yiwen Tang, Yizhe Chen, Xiao Chen, Jiangjie Qiu, Hao Xiong, Haoyu Yin, Zhiyao Luo, Yifei Zhang, Sijia Tao, Wentao Li, Qinghua Zhang, Yuqiang Li, Wanli Ouyang, Bin Zhao, Xiaonan Wang, Fei Wei
arXiv:2608. 09099v1 Announce Type: new Abstract: Quantitative estimation of protein-ligand binding affinity from three-dimensional complex structures is a fundamental task in structure-based computational chemistry and molecular modeling.
By Qingyang Zou, Jiaye Huang, Hangbo Xie, Jiayue Yin, Youyi Song, Jinfeng Liu