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Nature Computational Science|September 9, 2025
SurFF: a foundation model for surface exposure and morphology across intermetallic crystalsJun Yin, Honghao Chen, Jiangjie Qiu, et al.Nature Computational Science|August 13, 2025
Engineering morphogenesis of cell clusters with differentiable programmingRamya Deshpande, Francesco Mottes, Ariana-Dalia Vlad, et al.Nature Computational Science|September 8, 2025
Analog in-memory computing attention mechanism for fast and energy-efficient large language modelsNathan Leroux, Paul-Philipp Manea, Chirag Sudarshan, et al.Nature Computational Science|June 30, 2025
Iterative variational learning of committor-consistent transition pathways using artificial neural networksAlberto Megías, Sergio Contreras Arredondo, Cheng Giuseppe Chen, et al.Nature Computational Science|June 27, 2025
Quantifying batch effects for individual genes in single-cell dataYang Zhou, Qiongyu Sheng, Guohua Wang, et al.Nature Computational Science|March 29, 2025
Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shiftsFanjie Xu, Wentao Guo, Feng Wang, et al.Nature Computational Science|March 14, 2025
Rapid traversal of vast chemical space using machine learning-guided docking screensAndreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, et al.Nature Computational Science|April 24, 2025
Evaluating and mitigating bias in AI-based medical text generationXiuying Chen, Tairan Wang, Juexiao Zhou, et al.Nature Computational Science|April 24, 2025
Physics-based modeling in the new era of enzyme engineeringChristopher Jurich, Qianzhen Shao, Xinchun Ran, et al.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.Pageof 46