- Guy Durant, Fergus Boyles, Kristian Birchall, Charlotte M. Deane
:
The future of machine learning for small-molecule drug discovery will be driven by data. Nat. Comput. Sci. 4(10): 735-743 (2024) - Xiaochen Feng, Hao Sha, Yongbing Zhang, Yaoquan Su, Shuai Liu, Yuan Jiang, Shangguo Hou, Sanyang Han, Xiangyang Ji:
Reliable deep learning in anomalous diffusion against out-of-distribution dynamics. Nat. Comput. Sci. 4(10): 761-772 (2024) - Xiaochen Feng, Hao Sha, Yongbing Zhang, Yaoquan Su, Shuai Liu, Yuan Jiang, Shangguo Hou, Sanyang Han, Xiangyang Ji:
Publisher Correction: Reliable deep learning in anomalous diffusion against out-of-distribution dynamics. Nat. Comput. Sci. 4(11): 877 (2024) - Alberto Ferrari, Karen Willcox:
Digital twins in mechanical and aerospace engineering. Nat. Comput. Sci. 4(3): 178-183 (2024) - Zachary Fralish, Daniel Reker:
Taking a deep dive with active learning for drug discovery. Nat. Comput. Sci. 4(10): 727-728 (2024) - Zachary Friedenberger, Richard Naud:
Dendritic excitability controls overdispersion. Nat. Comput. Sci. 4(1): 19-28 (2024) - Jenna C. Fromer, Connor W. Coley:
An algorithmic framework for synthetic cost-aware decision making in molecular design. Nat. Comput. Sci. 4(6): 440-450 (2024) - Yicheng Gao, Qi Liu:
Delineating cell types with transcriptional kinetics. Nat. Comput. Sci. 4(9): 657-658 (2024) - Yicheng Gao, Zhiting Wei, Kejing Dong, Ke Chen, Jingya Yang, Guohui Chuai, Qi Liu:
Toward subtask-decomposition-based learning and benchmarking for predicting genetic perturbation outcomes and beyond. Nat. Comput. Sci. 4(10): 773-785 (2024) - Christian Gaser, Polona Kalc, James H. Cole:
A perspective on brain-age estimation and its clinical promise. Nat. Comput. Sci. 4(10): 744-751 (2024) - Christian Gaser, Polona Kalc, James H. Cole:
Publisher Correction: A perspective on brain-age estimation and its clinical promise. Nat. Comput. Sci. 4(10): 797 (2024) - Laetitia Gauvin:
Gaps in gender and socioeconomic mobility disparity studies. Nat. Comput. Sci. 4(9): 633-635 (2024) - Domenic P. J. Germano, James M. Osborne:
Advancements in multicellular simulations. Nat. Comput. Sci. 4(5): 312-313 (2024) - Xiaoxun Gong, Steven G. Louie, Wenhui Duan, Yong Xu:
Generalizing deep learning electronic structure calculation to the plane-wave basis. Nat. Comput. Sci. 4(10): 752-760 (2024) - Gokul Gowri, Kuanwei Sheng, Peng Yin:
Scalable design of orthogonal DNA barcode libraries. Nat. Comput. Sci. 4(6): 423-428 (2024) - Juan Manuel Parrilla Gutierrez, Jaroslaw M. Granda, Jean-François Ayme, Michal D. Bajczyk, Liam Wilbraham, Leroy Cronin:
Electron density-based GPT for optimization and suggestion of host-guest binders. Nat. Comput. Sci. 4(3): 200-209 (2024) - Andreas W. Hauser:
Pushing the limits of OFDFT with neural networks. Nat. Comput. Sci. 4(3): 163-164 (2024) - Qiguang He, Samuele Ferracin, Jordan R. Raney:
Programmable responsive metamaterials for mechanical computing and robotics. Nat. Comput. Sci. 4(8): 567-573 (2024) - Linxuan He, Yunhui Xu, Weihua He, Yihan Lin, Yang Tian, Yujie Wu, Wenhui Wang, Ziyang Zhang, Junwei Han, Yonghong Tian, Bo Xu, Guoqi Li:
Network model with internal complexity bridges artificial intelligence and neuroscience. Nat. Comput. Sci. 4(8): 584-599 (2024) - Alexandre Hocquet, Frédéric Wieber, Gabriele Gramelsberger, Konrad Hinsen, Markus Diesmann, Fernando Pasquini Santos, Catharina Landström, Benjamin Peters, Dawid Kasprowicz, Arianna Borrelli, Phillip Roth, Clarissa Ai Ling Lee, Alin Olteanu, Stefan Böschen:
Software in science is ubiquitous yet overlooked. Nat. Comput. Sci. 4(7): 465-468 (2024) - Matthew Holcomb, Stefano Forli:
A multidimensional dataset for structure-based machine learning. Nat. Comput. Sci. 4(5): 318-319 (2024) - Jie Hu:
Deconstructing the compounds of altruism. Nat. Comput. Sci. 4(9): 655-656 (2024) - Miaozhe Huo, Yuepeng Jiang, Shuai Cheng Li:
Unlocking T-cell receptor-epitope insights with structural analysis. Nat. Comput. Sci. 4(7): 475-476 (2024) - De-en Jiang:
Computational electrochemistry of oxygen 150 years after Priestley. Nat. Comput. Sci. 4(7): 462-464 (2024) - Peilin Kang, Enrico Trizio, Michele Parrinello:
Computing the committor with the committor to study the transition state ensemble. Nat. Comput. Sci. 4(6): 451-460 (2024) - Vadim K. Karnaukhov, Dmitrii S. Shcherbinin, Anton O. Chugunov, Dmitriy M. Chudakov, Roman G. Efremov, Ivan V. Zvyagin, Mikhail Shugay:
Structure-based prediction of T cell receptor recognition of unseen epitopes using TCRen. Nat. Comput. Sci. 4(7): 510-521 (2024) - Mayank Kejriwal, Victoria Petryshyn:
Advancing computational sustainability in higher education. Nat. Comput. Sci. 4(6): 382-383 (2024) - Alexander M. Kloosterman, Igor Baars, Björn Högberg:
An error correction strategy for image reconstruction by DNA sequencing microscopy. Nat. Comput. Sci. 4(2): 119-127 (2024) - Hannes Kneiding, Ainara Nova, David Balcells:
Directional multiobjective optimization of metal complexes at the billion-system scale. Nat. Comput. Sci. 4(4): 263-273 (2024) - Loïc Lannelongue:
Modeling the increase of electronic waste due to generative AI. Nat. Comput. Sci. 4(11): 805-806 (2024)
