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Nature Computational Science|April 14, 2025
Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentialsQi Yu, Ruitao Ma, Chen Qu, et al.Nature Computational Science|February 23, 2026
Mapping the potential and limitations of using generative AI technologies to address socio-economic challenges in LMICsRachel Adams, Fola Adeleke, Leah Junck, et al.Nature Computational Science|March 30, 2024
Directional multiobjective optimization of metal complexes at the billion-system scaleHannes Kneiding, Ainara Nova, David BalcellsNature Computational Science|March 8, 2024
Electron density-based GPT for optimization and suggestion of host-guest bindersJuan M Parrilla-Gutiérrez, Jarosław M Granda, Jean-François Ayme, et al.Nature Computational Science|May 10, 2024
Discrete latent embedding of single-cell chromatin accessibility sequencing data for uncovering cell heterogeneityXuejian Cui, Xiaoyang Chen, Zhen Li, et al.Nature Computational Science|April 3, 2026
Benchmarking alignment methods for spatial transcriptomics dataYunzhi Yan, Tianyi Gu, Chengcheng Sun, et al.Nature Computational Science|July 3, 2026
Computing inspired by the brain: a journey from algorithms to organoidsParis Brown, Shyni VargheseNature Computational Science|July 8, 2026
Ultrafast and ultralarge distance-based phylogenetics using DIPPERSumit Walia, Zexing Chen, Yu-Hsiang Tseng, et al.Nature Computational Science|July 8, 2026
NEP89: universal neuroevolution potential for inorganic and organic materials across 89 elementsTing Liang, Ke Xu, Eric Lindgren, et al.Nature Computational Science|June 19, 2026
Evidence of scaling advantage on an NP-complete problem with enhanced quantum solversQuanfeng Lu, Shijie Wei, Keren Li, et al.Pageof 46