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ORCIDNature Computational Science, Volume 5
Volume 5, Number 1, January 2025
- Boosting AI with neuromorphic computing. 1-2
- Alyssa April Dellow
, Fatimah Abdul Razak:
Bridging generations and cultures in mathematics and computer science. 3-4 - Anand Subramoney:
Efficient large language model with analog in-memory computing. 5-6 - Damien Querlioz:
Memristors enabling probabilistic AI at the edge. 7-8 - Germans Savcisens:
Large language models act as if they are part of a group. 9-10 - Energy-efficient multimodal zero-shot learning using in-memory reservoir computing. 11-12
- Julian Büchel, Athanasios Vasilopoulos, William Andrew Simon, Irem Boybat, Hsinyu Tsai, Geoffrey W. Burr, Hernan Castro, Bill Filipiak, Manuel Le Gallo, Abbas Rahimi, Vijay Narayanan, Abu Sebastian:
Efficient scaling of large language models with mixture of experts and 3D analog in-memory computing. 13-26 - Yudeng Lin, Bin Gao, Jianshi Tang, Qingtian Zhang, He Qian, Huaqiang Wu:
Deep Bayesian active learning using in-memory computing hardware. 27-36 - Ning Lin, Shaocong Wang, Yi Li, Bo Wang, Shuhui Shi, Yangu He, Woyu Zhang, Yifei Yu, Yue Zhang, Xinyuan Zhang, Kwunhang Wong, Songqi Wang, Xiaoming Chen, Hao Jiang, Xumeng Zhang, Peng Lin, Xiaoxin Xu, Xiaojuan Qi, Zhongrui Wang, Dashan Shang, Qi Liu, Ming Liu:
Resistive memory-based zero-shot liquid state machine for multimodal event data learning. 37-47 - Filip Milisav, Vincent Bazinet, Richard F. Betzel, Bratislav Misic:
A simulated annealing algorithm for randomizing weighted networks. 48-64 - Tiancheng Hu, Yara Kyrychenko, Steve Rathje, Nigel Collier, Sander van der Linden, Jon Roozenbeek:
Generative language models exhibit social identity biases. 65-75 - Emmet A. Francis, Justin G. Laughlin, Jørgen S. Dokken, Henrik Nicolay Topnes Finsberg, Christopher T. Lee, Marie E. Rognes, Padmini Rangamani:
Spatial modeling algorithms for reactions and transport in biological cells. 76-89
Volume 5, Number 2, February 2025
- Based on the science, diversity matters. 91
- Xiaozhao Liu, Bin Ouyang, Yan Zeng:
Balancing autonomy and expertise in autonomous synthesis laboratories. 92-94 - Johann Christian Schön:
Enhancing synthesis prediction via machine learning. 95-96 - Ryan M. Layer:
Biologically inspired graphs to explore massive genetic datasets. 97-98 - Shedding light on spatial signal transduction in cells using computational simulations. 99-100
- MultiSTAAR delivers multi-trait rare variant analysis of biobank-scale sequencing data. 101-102
- A new tool for shape and structure optimization of soft materials. 103-104
- Muratahan Aykol, Amil Merchant, Simon L. Batzner, Jennifer N. Wei, Ekin Dogus Cubuk:
Predicting emergence of crystals from amorphous precursors with deep learning potentials. 105-111 - Drew DeHaas, Ziqing Pan, Xinzhu Wei:
Enabling efficient analysis of biobank-scale data with genotype representation graphs. 112-124 - Xihao Li, Han Chen, Margaret Sunitha Selvaraj, Eric Van Buren, Hufeng Zhou, Yuxuan Wang, Ryan Sun, Zachary R. McCaw, Zhi Yu, Min-Zhi Jiang, Daniel DiCorpo, Sheila M. Gaynor, Rounak Dey, Donna K. Arnett, Emelia J. Benjamin, Joshua C. Bis, John Blangero, Eric Boerwinkle, Donald W. Bowden, Jennifer A. Brody, Brian E. Cade, April P. Carson, Jenna C. Carlson, Nathalie Chami, Yii-Der Ida Chen, Joanne E. Curran, Paul S. de Vries, Myriam Fornage, Nora Franceschini, Barry I. Freedman, Charles Gu, Nancy L. Heard-Costa, Jiang He, Lifang Hou, Yi-Jen Hung, Marguerite R. Irvin, Robert C. Kaplan, Sharon L. R. Kardia, Tanika N. Kelly, Iain R. Konigsberg, Charles L. Kooperberg, Brian G. Kral, Changwei Li, Yun Li, Honghuang Lin, Ching-Ti Liu, Ruth J. F. Loos, Michael C. Mahaney, Lisa W. Martin, Rasika A. Mathias, Braxton D. Mitchell, May E. Montasser, Alanna C. Morrison, Take Naseri, Kari E. North, Nicholette D. Palmer, Patricia A. Peyser, Bruce M. Psaty, Susan Redline, Alexander P. Reiner, Stephen S. Rich, Colleen M. Sitlani, Jennifer A. Smith, Kent D. Taylor, Hemant K. Tiwari, Ramachandran S. Vasan, Satupa'itea Viali, Zhe Wang, Jennifer Wessel, Lisa R. Yanek, Bing Yu, NHLBI Trans-Omics for Precision Medicine Consortium, Josée Dupuis, James B. Meigs, Paul L. Auer, Laura M. Raffield, Alisa K. Manning, Kenneth M. Rice, Jerome I. Rotter, Gina M. Peloso, Pradeep Natarajan, Zilin Li, Zhonghua Liu, Xihong Lin:
A statistical framework for multi-trait rare variant analysis in large-scale whole-genome sequencing studies. 125-143 - Hao Tang, Brian Xiao, Wenhao He, Pero Subasic, Avetik R. Harutyunyan, Yao Wang, Fang Liu, Haowei Xu, Ju Li:
Approaching coupled-cluster accuracy for molecular electronic structures with multi-task learning. 144-154 - Antonino Greco, Markus Siegel:
A spatiotemporal style transfer algorithm for dynamic visual stimulus generation. 155-169 - Chaitanya Joshi, Daniel Hellstein, Cole Wennerholm, Eoghan Downey, Emmett Hamilton, Samuel Hocking, Anca S. Andrei, James H. Adler, Timothy J. Atherton:
A programmable environment for shape optimization and shapeshifting problems. 170-183 - Hao Tang, Brian Xiao, Wenhao He, Pero Subasic, Avetik R. Harutyunyan, Yao Wang, Fang Liu, Haowei Xu, Ju Li:
Author Correction: Approaching coupled-cluster accuracy for molecular electronic structures with multi-task learning. 184 - Emmet A. Francis, Justin G. Laughlin, Jørgen S. Dokken, Henrik Nicolay Topnes Finsberg, Christopher T. Lee, Marie E. Rognes, Padmini Rangamani:
Author Correction: Spatial modeling algorithms for reactions and transport in biological cells. 185
Volume 5, Number 3, March 2025
- Celebrating a pioneer in bioinformatics. 187
- Jiani Yan, Charles Rahal:
On the unknowable limits to prediction. 188-190 - Michelle Badri:
An organelle-agnostic image analysis tool. 191 - Yanchao Wang:
Boosting crystal structure prediction via symmetry. 192-193 - Diversity-aware population modeling. 194-195
- Boming Kang, Rui Fan, Chunmei Cui, Qinghua Cui:
Comprehensive prediction and analysis of human protein essentiality based on a pretrained large language model. 196-206 - Dongxue Yan, Siqi Bao, Zicheng Zhang, Jie Sun, Meng Zhou:
Leveraging pharmacovigilance data to predict population-scale toxicity profiles of checkpoint inhibitor immunotherapy. 207-220 - Nicole Osayande, Justin Marotta, Shambhavi Aggarwal, Jakub Kopal, Avram J. Holmes, Sarah W. Yip, Danilo Bzdok:
Quantifying associations between socio-spatial factors and cognitive development in the ABCD cohort. 221-233 - Hao Li, Da Long, Li Yuan, Yu Wang, Yonghong Tian, Xinchang Wang, Fanyang Mo:
Decoupled peak property learning for efficient and interpretable electronic circular dichroism spectrum prediction. 234-244 - Ning Liu, Siavash Jafarzadeh, Brian Y. Lattimer, Shuna Ni, Jim Lua, Yue Yu:
Harnessing large language models for data-scarce learning of polymer properties. 245-254 - Yu Han, Chi Ding, Junjie Wang, Hao Gao, Jiuyang Shi, Shaobo Yu, Qiuhan Jia, Shuning Pan, Jian Sun:
Efficient crystal structure prediction based on the symmetry principle. 255-267
Volume 5, Number 4, April 2025
- Generative molecular design and discovery on the rise. 269-270
- Robert Haase:
Towards transparency and knowledge exchange in AI-assisted data analysis code generation. 271-272 - Nicolò Scapin:
Towards efficient and adaptive simulations for continuum physics. 273-274 - Xeric plants inspire adaptable liquid crystal elastomers for water collection. 275-276
- Integrating statistical physics and machine learning for combinatorial optimization. 277-278
- Christopher P. Jurich, Qianzhen Shao, Xinchun Ran, Zhongyue J. Yang:
Physics-based modeling in the new era of enzyme engineering. 279-291 - Fanjie Xu, Wentao Guo, Feng Wang, Lin Yao, Hongshuai Wang, Fujie Tang, Zhifeng Gao, Linfeng Zhang, Weinan E, Zhong-Qun Tian, Jun Cheng:
Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts. 292-300 - Andreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, José M. Brea, Antón Leandro Martínez, Nour Aldin Kahlous, Dmytro S. Radchenko, Yurii S. Moroz, María Isabel Loza, Ulf Norinder, Jens Carlsson:
Rapid traversal of vast chemical space using machine learning-guided docking screens. 301-312 - Yifan Yang, Zhijun Dai, Yuzhen Chen, Fan Xu:
Active twisting for adaptive droplet collection. 313-321 - Zi-Song Shen, Feng Pan, Yao Wang, Yi-Ding Men, Wen-Biao Xu, Man-Hong Yung, Pan Zhang:
Free-energy machine for combinatorial optimization. 322-332 - Farhan Khodaee, Rohola Zandie, Elazer R. Edelman:
Multimodal learning for mapping genotype-phenotype dynamics. 333-344 - Ruoyao Zhang, Yang Xia:
A dynamic block activation framework for continuum models. 345-354
Volume 5, Number 5, May 2025
- Making the most of presubmission enquiries. 355
- Christoph Kern, Unai Fischer Abaigar, Jonas Schweisthal, Dennis Frauen, Rayid Ghani, Stefan Feuerriegel, Mihaela van der Schaar, Frauke Kreuter:
Algorithms for reliable decision-making need causal reasoning. 356-360 - Yumeng Zhang, Jiangning Song:
Toward fair AI-driven medical text generation. 361-362 - Chenghong Zhu, Lei Zhang, Xin Wang:
A quest toward comprehensive benchmarking of quantum computing software. 363-364 - Zhilong Wang, Fengqi You:
Leveraging generative models with periodicity-aware, invertible and invariant representations for crystalline materials design. 365-376 - Frank Brückerhoff-Plückelmann, Anna P. Ovvyan, Akhil Varri, Hendrik Borras, Bernhard Klein, Lennart Meyer, C. David Wright, Harish Bhaskaran, Syed Ghazi Sarwat, Abu Sebastian, Holger Fröning, Wolfram H. P. Pernice:
Probabilistic photonic computing for AI. 377-387 - Xiuying Chen, Tairan Wang, Juexiao Zhou, Zirui Song, Xin Gao, Xiangliang Zhang:
Evaluating and mitigating bias in AI-based medical text generation. 388-396 - Guanjin Qu, Zihui Yan, Xin Chen, Huaming Wu:
DNA data storage for biomedical images using HELIX. 397-404 - Maria Sacha, Federico Tesler, Rodrigo Cofré, Alain Destexhe:
A computational approach to evaluate how molecular mechanisms impact large-scale brain activity. 405-417 - Qi Yu, Ruitao Ma, Chen Qu, Riccardo Conte, Apurba Nandi, Priyanka Pandey, Paul L. Houston, Dong H. Zhang, Joel M. Bowman:
Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials. 418-426 - Paul D. Nation, Abdullah Ash-Saki, Sebastian Brandhofer, Luciano Bello, Shelly Garion, Matthew Treinish, Ali Javadi-Abhari:
Benchmarking the performance of quantum computing software for quantum circuit creation, manipulation and compilation. 427-435
Volume 5, Number 6, June 2025
- Making titles and abstracts broadly accessible. 437
- Narendra M. Dixit:
Leveraging large language models for pandemic preparedness. 438-439 - Russell J. Funk, Xiangting Wu:
When disruption endures. 440-441 - How molecular changes impact brain states and whole-brain activity: a multiscale approach. 442-443
- Juntian Qi, Zhengchao Luo, Chuan-Yun Li, Jinzhuo Wang, Wanqiu Ding:
Interpretable niche-based cell‒cell communication inference using multi-view graph neural networks. 444-455 - Zeyu Li, Huining Yuan, Wang Han, Yimin Hou, Hongjue Li, Haidong Ding, Zhiguo Jiang, Lijun Yang:
Bi-level identification of governing equations for nonlinear physical systems. 456-466 - Hongru Du, Yang Zhao, Jianan Zhao, Shaochong Xu, Xihong Lin, Yiran Chen, Lauren M. Gardner, Hao (Frank) Yang:
Advancing real-time infectious disease forecasting using large language models. 467-480 - Weihua Li, Hongwei Zheng, Jennie E. Brand, Aaron Clauset:
Gender and racial diversity socialization in science. 481-491 - Nan Deng, Xifeng Gu, Ying Fan, Shlomo Havlin, An Zeng:
The critical role of persistent disruption in advancing science. 492-501 - Christian Venturella, Jiachen Li, Christopher Hillenbrand, Ximena Leyva Peralta, Jessica Liu, Tianyu Zhu:
Unified deep learning framework for many-body quantum chemistry via Green's functions. 502-513
Volume 5, Number 7, July 2025
- On writing accessible computational science papers. 515
- Feilong Ma, Yuqi Zhang:
Advancing neural decoding with deep learning. 516-517 - Qia Ke, Cory M. Simon:
Guidelines for multi-fidelity Bayesian optimization of molecules and materials. 518-519 - Thorben Fröhlking, Simone Aureli, Francesco Luigi Gervasio:
Learning committor-consistent collective variables. 520-521 - A committor-based method to uniformly sample rare reactive events. 522-523
- Kaitao Chen, Mianxin Liu, Fang Yan, Lei Ma, Xiaoming Shi, Lilong Wang, Xiaosong Wang, Lifeng Zhu, Zhe Wang, Mu Zhou, Shaoting Zhang:
Cost-effective instruction learning for pathology vision and language analysis. 524-533 - Haibao Wang, Jun Kai Ho, Fan Cheng, Shuntaro C. Aoki, Yusuke Muraki, Misato Tanaka, Jong-Yun Park, Yukiyasu Kamitani:
Inter-individual and inter-site neural code conversion without shared stimuli. 534-546 - Boyang Li, Yifan Qi, Bo Li, Xiaoqiong Li:
Predicting adverse drug reactions for combination pharmacotherapy with cross-scale associative learning via attention modules. 547-561 - Bojun Liu, Siqin Cao, Jordan G. Boysen, Mingyi Xue, Xuhui Huang:
Memory kernel minimization-based neural networks for discovering slow collective variables of biomolecular dynamics. 562-571 - Victor Sabanza Gil, Riccardo Barbano, Daniel Pacheco Gutiérrez, Jeremy S. Luterbacher, José Miguel Hernández-Lobato, Philippe Schwaller, Loïc Roch:
Best practices for multi-fidelity Bayesian optimization in materials and molecular research. 572-581 - Enrico Trizio, Peilin Kang, Michele Parrinello:
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events. 582-591 - Alberto Megías, Sergio Contreras Arredondo, Cheng Giuseppe Chen, Chenyu Tang, Benoît Roux, Christophe Chipot:
Iterative variational learning of committor-consistent transition pathways using artificial neural networks. 592-602
Volume 5, Number 8, August 2025
- Pushing the frontiers in computational chemistry. 603
- Austin Van Loon, Zoe Heidenry:
Experimenting on AI can (sometimes) teach us about ourselves. 604-605 - Carlos Oliver, Jérôme Waldispühl:
What's so hard about RNA-targeting drug discovery? 606-607 - David Balcells:
Diving deep into zeolite space. 608-609 - Unbalanced gene-level batch effects in single-cell data. 610-611
- Yang Zhou, Qiongyu Sheng, Guohua Wang, Li Xu, Shuilin Jin:
Quantifying batch effects for individual genes in single-cell data. 612-620 - Hengwei Bian, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu:
A formally exact method for high-throughput absolute binding-free-energy calculations. 621-626 - Ziyan Cui, Ning Li, Huaikang Zhou:
A large-scale replication of scenario-based experiments in psychology and management using large language models. 627-634 - Alissa M. Hummer, Constantin Schneider, Lewis Chinery, Charlotte M. Deane:
Investigating the volume and diversity of data needed for generalizable antibody-antigen ΔΔG prediction. 635-647 - Hongli Ma, Letian Gao, Yunfan Jin, Jianwei Ma, Yilan Bai, Xiaofan Liu, Pengfei Bao, Ke Liu, Zhenjiang Zech Xu, Zhi John Lu:
RNA-ligand interaction scoring via data perturbation and augmentation modeling. 648-660 - Mingrou Xie, Daniel Schwalbe-Koda, Yolanda Marcela Semanate-Esquivel, Estefanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli:
A comprehensive mapping of zeolite-template chemical space. 661-674 - Yuliya Burankova, Miriam Abele, Mohammad Bakhtiari, Christine von Törne, Teresa Barth, Lisa Schweizer, Pieter Giesbertz, Johannes R. Schmidt, Stefan Kalkhof, Janina Müller-Deile, Peter A. van Veelen, Yassene Mohammed, Elke Hammer, Lis Arend, Klaudia Adamowicz, Tanja Laske, Anne Hartebrodt, Tobias Frisch, Chen Meng, Julian O. Matschinske, Julian Späth, Richard Röttger, Veit Schwämmle, Stefanie M. Hauck, Stefan F. Lichtenthaler, Axel Imhof, Matthias Mann, Christina Ludwig, Bernhard Küster, Jan Baumbach, Olga I. Zolotareva:
Privacy-preserving multicenter differential protein abundance analysis with FedProt. 675-688
Volume 5, Number 9, September 2025
- Yu Zheng, Fengli Xu, Yuming Lin, Paolo Santi, Carlo Ratti, Qi Wang, Yong Li:
Urban planning in the era of large language models. 727-736 - Jun Yin, Honghao Chen, Jiangjie Qiu, Wentao Li, Peng He, Jiali Li, Iftekhar A. Karimi, Xiaocheng Lan, Tiefeng Wang, Xiaonan Wang:
SurFF: a foundation model for surface exposure and morphology across intermetallic crystals. 782-792 - The rise of large language models. 689-690
- Pedro Burgos:
The other AI revolution: how the Global South is building and repurposing language models that speak to billions. 691-694 - Ted Underwood:
The impact of language models on the humanities and vice versa. 695-697 - Vinith M. Suriyakumar, Anna Zink, Maia Hightower, Marzyeh Ghassemi, Brett K. Beaulieu-Jones:
Computational challenges arising in algorithmic fairness and health equity with generative AI. 698-700 - Gabrielle O'Brien:
Threats to scientific software from over-reliance on AI code assistants. 701-703 - Ilia Sucholutsky, Katherine M. Collins, Nori Jacoby, Bill D. Thompson, Robert D. Hawkins:
Using LLMs to advance the cognitive science of collectives. 704-707 - Nathan Leroux, Jan Finkbeiner, Emre Neftci:
Neuromorphic principles in self-attention hardware for efficient transformers. 708-710 - Yudeng Lin, Jianshi Tang:
Overcoming computational bottlenecks in large language models through analog in-memory computing. 711-712 - A digital twin that interprets and refines chemical mechanisms. 713-714
- Robert MacKnight, Daniil A. Boiko, Jose Emilio Regio, Liliana C. Gallegos, Théo A. Neukomm, Gabe Gomes:
Rethinking chemical research in the age of large language models. 715-726 - Lisa P. Argyle, Ethan C. Busby, Joshua Gubler, Bryce Hepner, Alex Lyman, David Wingate:
Arti-'fickle' intelligence: using LLMs as a tool for inference in the political and social sciences. 737-744 - Eva Portelance, Masoud Jasbi:
On the compatibility of generative AI and generative linguistics. 745-753 - Huifang E. Wang, Borana Dollomaja, Paul Triebkorn, Gian Marco Duma, Adam Williamson, Julia Makhalova, Jean-Didier Lemaréchal, Fabrice Bartolomei, Viktor K. Jirsa:
Virtual brain twins for stimulation in epilepsy. 754-768 - Andrew J. Bass, Chris Wallace:
Exploiting pleiotropy to enhance variant discovery with functional false discovery rates. 769-781 - Jin Qian, Asmita Jana, Siddarth Menon, Andrew E. Bogdan, Rebecca Hamlyn, Johannes Mahl, Ethan J. Crumlin:
Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface. 793-800 - Ye Wei, Bo Peng, Ruiwen Xie, Yangtao Chen, Yu Qin, Peng Wen, Stefan Bauer, Po-Yen Tung, Dierk Raabe:
Deep active optimization for complex systems. 801-812 - Nathan Leroux, Paul-Philipp Manea, Chirag Sudarshan, Jan Finkbeiner, Sebastian Siegel, John Paul Strachan, Emre Neftci:
Analog in-memory computing attention mechanism for fast and energy-efficient large language models. 813-824 - Jonah Rosenblum, Juechu Dong, Satish Narayanasamy:
Confidential computing for population-scale genome-wide association studies with SECRET-GWAS. 825-835
Volume 5, Number 10, October 2025
- Nicole Martinez-Martin:
Developing mental health AI tools that improve care across different groups and contexts. 839-840 - Quentin J. M. Huys, Michael D. Browning:
Trials for computational psychiatry. 841-843 - Teddy J. Akiki, Leanne M. Williams, Thomas Wolfers, Yanwu Yang, Daniel Stahl, Claire M. Gillan:
Transforming psychiatry with computational and brain-based methods. 844-847 - Sophie Slaats:
How neural rhythms can guide word recognition. 848-849 - Kaichen Zhu, Mario Lanza:
Pioneering real-time genomic analysis by in-memory computing. 850-851 - Renwen Zhang, Han Meng, Marion Neubronner, Yi-Chieh Lee:
Computational and ethical considerations for using large language models in psychotherapy. 854-862 - Aishik Mandal, Tanmoy Chakraborty, Iryna Gurevych:
Towards privacy-aware mental health AI models. 863-874 - Ramya Deshpande, Francesco Mottes, Ariana-Dalia Vlad, Michael P. Brenner, Alma Dal Co:
Engineering morphogenesis of cell clusters with differentiable programming. 875-883 - Huiguang Yi, Xiaoxin Lu, Qing Chang:
MetaKSSD: boosting the scalability of the reference taxonomic marker database and the performance of metagenomic profiling using sketch operations. 884-897 - Jian Peng, Jun-Lin Yu, Zeng-Bao Yang, Yi-Ting Chen, Siqi Wei, Fan-Bo Meng, Yao-Geng Wang, Xiao-Tian Huang, Guo-Bo Li:
Pharmacophore-oriented 3D molecular generation toward efficient feature-customized drug discovery. 898-914 - Olesia Dogonasheva, Keith B. Doelling, Denis G. Zakharov, Anne-Lise Giraud, Boris Gutkin:
Rhythm-based hierarchical predictive computations support acoustic-semantic transformation in speech processing. 915-926 - Zhe Liu, Yihang Bao, An Gu, Weichen Song, Guan Ning Lin:
Predicting the regulatory impacts of noncoding variants on gene expression through epigenomic integration across tissues and single-cell landscapes. 927-939 - Peiyi He, Shengbo Wang, Ruibin Mao, Mingrui Jiang, Sebastian Siegel, Giacomo Pedretti, Jim Ignowski, John Paul Strachan, Ruibang Luo, Can Li:
Real-time raw signal genomic analysis using fully integrated memristor hardware. 940-951 - Nawaf Alampara, Mara Schilling-Wilhelmi, Martiño Ríos-García, Indrajeet Mandal, Pranav Khetarpal, Hargun Singh Grover, N. M. Anoop Krishnan, Kevin Maik Jablonka:
Probing the limitations of multimodal language models for chemistry and materials research. 952-961 - Keyan Ding, Jing Yu, Junjie Huang, Yuchen Yang, Qiang Zhang, Huajun Chen:
SciToolAgent: a knowledge-graph-driven scientific agent for multitool integration. 962-972 - Nawaf Alampara, Mara Schilling-Wilhelmi, Martiño Ríos-García, Indrajeet Mandal, Pranav Khetarpal, Hargun Singh Grover, N. M. Anoop Krishnan, Kevin Maik Jablonka:
Author Correction: Probing the limitations of multimodal language models for chemistry and materials research. 973
Volume 5, Number 11, November 2025
- How to respond to reviewers. 975
- Evan T. Collins, Robert Langer, Daniel G. Anderson:
Self-driving labs for biotechnology. 976-979 - Fiona R. Kolbinger, Jakob Nikolas Kather:
Adaptive validation strategies for real-world clinical artificial intelligence. 980-986 - Fernando Chirigati:
How LLMs generate judgments. 987 - Kaitlin McCardle:
The feasibility of zeolite intergrowths. 988 - Jie Pan:
Thermal physics meets quantum computing. 989 - Aurelia Tamò-Larrieux, Clement Guitton, Simon Mayer:
A computational science perspective on the legal system. 990-991 - Han Chen, Christina V. Theodoris:
Interpolating perturbations across contexts. 992-993 - Samuel A. Nastase:
Larger language models better align with the reading brain. 994-995 - Boosting power for time-to-event GWAS analysis affected by case ascertainment. 996-997
- Kunyi Li, Baozhen Shan, Lei Xin, Ming Li, Lusheng Wang:
Proteoform search from protein database with top-down mass spectra. 998-1009 - Alexandre Mojon, Robert Mahari, Sandro Claudio Lera:
Data-driven law firm rankings to reduce information asymmetry in legal disputes. 1010-1016 - Odin Zhang, Jieyu Jin, Zhenxing Wu, Jintu Zhang, Po Yuan, Yuntao Yu, Haitao Lin, Haiyang Zhong, Xujun Zhang, Chenqing Hua, Weibo Zhao, Zhengshuo Zhang, Kejun Ying, Yufei Huang, Huifeng Zhao, Yu Kang, Peichen Pan, Jike Wang, Dong Guo, Shuangjia Zheng, Chang-Yu Hsieh, Tingjun Hou:
ECloudGen: leveraging electron clouds as a latent variable to scale up structure-based molecular design. 1017-1028 - Djordje Miladinovic, Tobias Höppe, Mathieu Chevalley, Andreas Georgiou, Lachlan Stuart, Arash Mehrjou, Marcus Bantscheff, Bernhard Schölkopf, Patrick Schwab:
In silico biological discovery with large perturbation models. 1029-1040 - Gaole Dai, Rongyu Zhang, Qingpo Wuwu, Cheng-Ching Tseng, Yu Zhou, Shaokang Wang, Siyuan Qian, Ming Lu, Ali Ata Tuz, Matthias Gunzer, Tiejun Huang, Jianxu Chen, Shanghang Zhang:
Implicit neural image field for biological microscopy image compression. 1041-1050 - Zhongzhan Li, Sanqing Qu, Haixin Liang, Ruohui Tang, Xudong Zhang, Fan Lu, Jiani Yang, Ziling Gan, Shaorong Gao, Yanping Zhang, Guang Chen:
Integrative deep learning of spatial multi-omics with SWITCH. 1051-1063 - Ying Li, Yuzhuo Ma, He Xu, Yaoyao Sun, Min Zhu, Weihua Yue, Wei Zhou, Wenjian Bi:
Applying weighted Cox regression to genome-wide association studies of time-to-event phenotypes. 1064-1079 - Changjiang Gao, Zhengwu Ma, Jiajun Chen, Ping Li, Shujian Huang, Jixing Li:
Increasing alignment of large language models with language processing in the human brain. 1080-1090 - Yu Zheng, Fengli Xu, Yuming Lin, Paolo Santi, Carlo Ratti, Qi R. Wang, Yong Li:
Publisher Correction: Urban planning in the era of large language models. 1091
Volume 5, Number 12, December 2025
- Reshaping computation with quantum mechanics. 1093-1094
- Weikang Li, Yixuan Ma, Dong-Ling Deng:
Pitfalls and prospects of quantum machine learning. 1095-1097 - Yubing Qian, Ji Chen:
Down to one network for computing crystalline materials. 1098-1099 - Xiu-Hao Deng, Yuan Xu:
Efficiently decoding quantum errors with machine learning. 1100-1101 - Vishwanathan Akshay, Mile Gu:
Improving the balance of trade-offs in multi-objective optimization with quantum computing. 1102-1103 - Luca Manneschi, Matthew O. A. Ellis:
Predicting physics efficiently with hybrid hardware. 1104-1105 - Zhaohui Dong, Luqi Yuan:
Efficient methods for facilitating topological photonics and acoustics computation. 1106-1107 - Bart Ghesquière:
A scalable tool for fast and flexible variant identification in mass spectrometry. 1108-1109 - Hengyun Zhou, Madelyn Cain, Mikhail D. Lukin:
Opportunities in full-stack design of low-overhead fault-tolerant quantum computation. 1110-1119 - Bhupalee Kalita, Hatice Gokcan, Olexandr Isayev:
Machine learning interatomic potentials at the centennial crossroads of quantum mechanics. 1120-1132 - Zechen Tang, Haoxiang Chen, Yang Li, Yubing Qian, Yuxiang Wang, Weizhong Fu, Jialin Li, Chen Si, Wenhui Duan, Ji Chen, Yong Xu:
Deep-learning electronic structure calculations. 1133-1146 - Leon Gerard, Michael Scherbela, Halvard Sutterud, W. Matthew C. Foulkes, Philipp Grohs:
Transferable neural wavefunctions for solids. 1147-1157 - Yiqing Zhou, Chao Wan, Yichen Xu, Jin Peng Zhou, Kilian Q. Weinberger, Eun-Ah Kim:
Learning to decode logical circuits. 1158-1167 - Ayse Kotil, Elijah Pelofske, Stephanie Riedmüller, Daniel J. Egger, Stephan J. Eidenbenz, Thorsten Koch, Stefan Woerner:
Quantum approximate multi-objective optimization. 1168-1177 - Meng Xu, Shaocong Wang, Yangu He, Yi Li, Woyu Zhang, Ming Yang, Xiaojuan Qi, Zhongrui Wang, Ming Xu, Dashan Shang, Qi Liu, Xiangshui Miao, Ming Liu:
Efficient modeling of ionic and electronic interactions by a resistive memory-based reservoir graph neural network. 1178-1191 - Yi-Xin Sha, Ming-Yao Xia, Ling Lu, Yi Yang:
Efficient algorithms for the surface density of states in topological photonic and acoustic systems. 1192-1201 - Tao Yan, Yanchen Guo, Tiankuang Zhou, Guocheng Shao, Shanglong Li, Ruqi Huang, Qionghai Dai, Lu Fang:
A complete photonic integrated neuron for nonlinear all-optical computing. 1202-1213 - Yuhui Wu, Cong Wang, Xintian Shen, Tianyi Zhang, Peng Zhang, Jian Ji:
Periodicity-aware deep learning for polymers. 1214-1226 - Mustafa Guler, Benjamin Krummenacher, Thomas Hall, Meghana Tandon, Joshua Abrams, Sanjana Ravi, Peng Chen, Matthew Lauber, Bahar Behsaz, Hosein Mohimani:
Identifying variants of molecules through database search of mass spectra. 1227-1237 - Zixia Zhou, Junyan Liu, Wei Emma Wu, Ruogu Fang, Sheng Liu, Qingyue Wei, Rui Yan, Yi Guo, Qian Tao, Yuanyuan Wang, Md Tauhidul Islam, Lei Xing:
Revealing neurocognitive and behavioral patterns through unsupervised manifold learning of dynamic brain data. 1238-1252
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