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A nonlinear dimension for machine learning in optical disordered media 光学无序介质中机器学习的非线性维度
IF 12
Nature computational science Pub Date : 2024-06-14 DOI: 10.1038/s43588-024-00648-x
Tianyu Wang
{"title":"A nonlinear dimension for machine learning in optical disordered media","authors":"Tianyu Wang","doi":"10.1038/s43588-024-00648-x","DOIUrl":"10.1038/s43588-024-00648-x","url":null,"abstract":"A recent study shows that, by leveraging nonlinear optical processes in disordered media, photonic processors can transform high-dimensional machine-learning data, using nonlinear functions that are otherwise challenging for digital electronic processors to compute.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"394-395"},"PeriodicalIF":12.0,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141322108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Large-scale photonic computing with nonlinear disordered media 利用非线性无序介质进行大规模光子计算。
IF 12
Nature computational science Pub Date : 2024-06-14 DOI: 10.1038/s43588-024-00644-1
Hao Wang, Jianqi Hu, Andrea Morandi, Alfonso Nardi, Fei Xia, Xuanchen Li, Romolo Savo, Qiang Liu, Rachel Grange, Sylvain Gigan
{"title":"Large-scale photonic computing with nonlinear disordered media","authors":"Hao Wang, Jianqi Hu, Andrea Morandi, Alfonso Nardi, Fei Xia, Xuanchen Li, Romolo Savo, Qiang Liu, Rachel Grange, Sylvain Gigan","doi":"10.1038/s43588-024-00644-1","DOIUrl":"10.1038/s43588-024-00644-1","url":null,"abstract":"Neural networks find widespread use in scientific and technological applications, yet their implementations in conventional computers have encountered bottlenecks due to ever-expanding computational needs. Photonic computing is a promising neuromorphic platform with potential advantages of massive parallelism, ultralow latency and reduced energy consumption but mostly for computing linear operations. Here we demonstrate a large-scale, high-performance nonlinear photonic neural system based on a disordered polycrystalline slab composed of lithium niobate nanocrystals. Mediated by random quasi-phase-matching and multiple scattering, linear and nonlinear optical speckle features are generated as the interplay between the simultaneous linear random scattering and the second-harmonic generation, defining a complex neural network in which the second-order nonlinearity acts as internal nonlinear activation functions. Benchmarked against linear random projection, such nonlinear mapping embedded with rich physical computational operations shows improved performance across a large collection of machine learning tasks in image classification, regression and graph classification. Demonstrating up to 27,648 input and 3,500 nonlinear output nodes, the combination of optical nonlinearity and random scattering serves as a scalable computing engine for diverse applications. Nonlinear optical computations have been essential yet challenging for developing optical neural networks with appreciable expressivity. In this paper, light scattering is combined with optical nonlinearity to empower a high-performance, large-scale nonlinear photonic neural system.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"429-439"},"PeriodicalIF":12.0,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141322109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Linguistics-based formalization of the antibody language as a basis for antibody language models 基于语言学的抗体语言形式化是抗体语言模型的基础。
IF 12
Nature computational science Pub Date : 2024-06-14 DOI: 10.1038/s43588-024-00642-3
Mai Ha Vu, Philippe A. Robert, Rahmad Akbar, Bartlomiej Swiatczak, Geir Kjetil Sandve, Dag Trygve Truslew Haug, Victor Greiff
{"title":"Linguistics-based formalization of the antibody language as a basis for antibody language models","authors":"Mai Ha Vu, Philippe A. Robert, Rahmad Akbar, Bartlomiej Swiatczak, Geir Kjetil Sandve, Dag Trygve Truslew Haug, Victor Greiff","doi":"10.1038/s43588-024-00642-3","DOIUrl":"10.1038/s43588-024-00642-3","url":null,"abstract":"Apparent parallels between natural language and antibody sequences have led to a surge in deep language models applied to antibody sequences for predicting cognate antigen recognition. However, a linguistic formal definition of antibody language does not exist, and insight into how antibody language models capture antibody-specific binding features remains largely uninterpretable. Here we describe how a linguistic formalization of the antibody language, by characterizing its tokens and grammar, could address current challenges in antibody language model rule mining. The parallels between natural language and antibody sequences could serve as a stepping stone to using deep language models for analyzing antibody sequences. This Perspective discusses how issues in antibody language model rule mining could be addressed by linguistically formalizing the antibody language.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"412-422"},"PeriodicalIF":12.0,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141322110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Data as the next challenge in atomistic machine learning 数据是原子机器学习的下一个挑战。
IF 12
Nature computational science Pub Date : 2024-06-12 DOI: 10.1038/s43588-024-00636-1
Chiheb Ben Mahmoud, John L. A. Gardner, Volker L. Deringer
{"title":"Data as the next challenge in atomistic machine learning","authors":"Chiheb Ben Mahmoud, John L. A. Gardner, Volker L. Deringer","doi":"10.1038/s43588-024-00636-1","DOIUrl":"10.1038/s43588-024-00636-1","url":null,"abstract":"As machine learning models are becoming mainstream tools for molecular and materials research, there is an urgent need to improve the nature, quality, and accessibility of atomistic data. In turn, there are opportunities for a new generation of generally applicable datasets and distillable models.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"384-387"},"PeriodicalIF":12.0,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141312454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Scalable design of orthogonal DNA barcode libraries 可扩展的正交 DNA 条形码库设计。
IF 12
Nature computational science Pub Date : 2024-06-07 DOI: 10.1038/s43588-024-00646-z
Gokul Gowri, Kuanwei Sheng, Peng Yin
{"title":"Scalable design of orthogonal DNA barcode libraries","authors":"Gokul Gowri, Kuanwei Sheng, Peng Yin","doi":"10.1038/s43588-024-00646-z","DOIUrl":"10.1038/s43588-024-00646-z","url":null,"abstract":"Orthogonal DNA barcode library design is an essential task in bioengineering. Here we present seqwalk, an efficient method for designing barcode libraries that satisfy a sequence symmetry minimization (SSM) heuristic for orthogonality, with theoretical guarantees of maximal or near-maximal library size under certain design constraints. Seqwalk encodes SSM constraints in a de Bruijn graph representation of sequence space, enabling the application of recent advances in discrete mathematics1 to the problem of orthogonal sequence design. We demonstrate the scalability of seqwalk by designing a library of >106 SSM-satisfying barcode sequences in less than 20 s on a standard laptop. Seqwalk is a scalable method for designing orthogonal DNA barcode libraries, producing one million barcodes in 20 s on a standard laptop.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"423-428"},"PeriodicalIF":12.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11208133/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141289021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational morphology and morphogenesis for empowering soft-matter engineering 通过计算形态学和形态发生学实现软物质工程。
IF 12
Nature computational science Pub Date : 2024-06-07 DOI: 10.1038/s43588-024-00647-y
Yifan Yang, Fan Xu
{"title":"Computational morphology and morphogenesis for empowering soft-matter engineering","authors":"Yifan Yang, Fan Xu","doi":"10.1038/s43588-024-00647-y","DOIUrl":"10.1038/s43588-024-00647-y","url":null,"abstract":"Morphing soft matter, which is capable of changing its shape and function in response to stimuli, has wide-ranging applications in robotics, medicine and biology. Recently, computational models have accelerated its development. Here, we highlight advances and challenges in developing computational techniques, and explore the potential applications enabled by such models.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"388-390"},"PeriodicalIF":12.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141289020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Advancing computational sustainability in higher education 推进高等教育的计算可持续性。
IF 12
Nature computational science Pub Date : 2024-06-07 DOI: 10.1038/s43588-024-00638-z
Mayank Kejriwal, Victoria Petryshyn
{"title":"Advancing computational sustainability in higher education","authors":"Mayank Kejriwal, Victoria Petryshyn","doi":"10.1038/s43588-024-00638-z","DOIUrl":"10.1038/s43588-024-00638-z","url":null,"abstract":"","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"382-383"},"PeriodicalIF":12.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141289019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computing the committor with the committor to study the transition state ensemble 计算承诺器与承诺器，研究过渡态集合
IF 12
Nature computational science Pub Date : 2024-06-05 DOI: 10.1038/s43588-024-00645-0
Peilin Kang, Enrico Trizio, Michele Parrinello
{"title":"Computing the committor with the committor to study the transition state ensemble","authors":"Peilin Kang, Enrico Trizio, Michele Parrinello","doi":"10.1038/s43588-024-00645-0","DOIUrl":"10.1038/s43588-024-00645-0","url":null,"abstract":"The study of the kinetic bottlenecks that hinder the rare transitions between long-lived metastable states is a major challenge in atomistic simulations. Here we propose a method to explore the transition state ensemble, which is the distribution of configurations that the system passes through as it translocates from one metastable basin to another. We base our method on the committor function and the variational principle that it obeys. We find its minimum through a self-consistent procedure that starts from information limited to the initial and final states. Right from the start, our procedure allows the sampling of very many transition state configurations. With the help of the variational principle, we perform a detailed analysis of the transition state ensemble, ranking quantitatively the degrees of freedom mostly involved in the transition and enabling a systematic approach for the interpretation of simulation results and the construction of efficient physics-informed collective variables. A self-consistent iterative procedure is proposed to compute the committor function for rare events, via a variational principle, and extensively sample the transition state ensemble, allowing for the identification of the relevant variables in the process.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"451-460"},"PeriodicalIF":12.0,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141254943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Systematic simulations and analysis of transition states using committor functions 使用委托函数对过渡状态进行系统模拟和分析。
IF 12
Nature computational science Pub Date : 2024-06-05 DOI: 10.1038/s43588-024-00652-1
{"title":"Systematic simulations and analysis of transition states using committor functions","authors":"","doi":"10.1038/s43588-024-00652-1","DOIUrl":"10.1038/s43588-024-00652-1","url":null,"abstract":"Data about the transition states of rare transitions between long-lived states are needed to simulate physical and chemical processes; however, existing computational approaches often gather little information about these states. A machine-learning technique resolves this challenge by exploiting the century-old theory of committor functions.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"396-397"},"PeriodicalIF":12.0,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141263493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrating computational and experimental worlds 将计算和实验世界融为一体。
IF 12
Nature computational science Pub Date : 2024-06-03 DOI: 10.1038/s43588-024-00649-w
Ananya Rastogi
{"title":"Integrating computational and experimental worlds","authors":"Ananya Rastogi","doi":"10.1038/s43588-024-00649-w","DOIUrl":"10.1038/s43588-024-00649-w","url":null,"abstract":"Dr Kelly Ruggles, associate professor at New York University Langone Health, discusses with Nature Computational Science how she uses computational approaches to gain insights into cancer, inflammation and cardiovascular disease, as well as the importance of mentorship.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"4 6","pages":"391-392"},"PeriodicalIF":12.0,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s43588-024-00649-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141238934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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