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Quantum approximate multi-objective optimization 量子近似多目标优化。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-24 DOI: 10.1038/s43588-025-00873-y
Ayse Kotil, Elijah Pelofske, Stephanie Riedmüller, Daniel J. Egger, Stephan Eidenbenz, Thorsten Koch, Stefan Woerner
The goal of multi-objective optimization is to understand optimal trade-offs between competing objective functions by finding the Pareto front, that is, the set of all Pareto-optimal solutions, where no objective can be improved without degrading another one. Multi-objective optimization can be challenging classically, even if the corresponding single-objective optimization problems are efficiently solvable. Thus, multi-objective optimization represents a compelling problem class to analyze with quantum computers. Here we use a low-depth quantum approximate optimization algorithm to approximate the optimal Pareto front of certain multi-objective weighted maximum-cut problems. We demonstrate its performance on an IBM Quantum computer, as well as with matrix product state numerical simulation, and show its potential to outperform classical approaches. This study explores the use of quantum computing to address multi-objective optimization challenges. By using a low-depth quantum approximate optimization algorithm to approximate the optimal Pareto front of multi-objective weighted max-cut problems, the authors demonstrate promising results—both in simulation and on IBM Quantum hardware—surpassing classical approaches.
多目标优化的目标是通过寻找帕累托前沿(即所有帕累托最优解的集合)来理解相互竞争的目标函数之间的最优权衡,其中没有一个目标可以在不影响另一个目标的情况下得到改进。即使相应的单目标优化问题可以有效地解决,多目标优化也是具有挑战性的。因此,多目标优化是用量子计算机分析的一个引人注目的问题类。本文采用一种低深度量子近似优化算法来逼近一类多目标加权最大切问题的最优Pareto前。我们在IBM量子计算机上演示了它的性能,以及矩阵产品状态数值模拟,并展示了它优于经典方法的潜力。
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引用次数: 0
Discovering network dynamics with neural symbolic regression. 用神经符号回归发现网络动力学。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-23 DOI: 10.1038/s43588-025-00893-8
Zihan Yu, Jingtao Ding, Yong Li

Network dynamics are fundamental to analyzing the properties of high-dimensional complex systems and understanding their behavior. Despite the accumulation of observational data across many domains, mathematical models exist in only a few areas with clear underlying principles. Here we show that a neural symbolic regression approach can bridge this gap by automatically deriving formulas from data. Our method reduces searches on high-dimensional networks to equivalent one-dimensional systems and uses pretrained neural networks to guide accurate formula discovery. Applied to ten benchmark systems, it recovers the correct forms and parameters of underlying dynamics. In two empirical natural systems, it corrects existing models of gene regulation and microbial communities, reducing prediction error by 59.98% and 55.94%, respectively. In epidemic transmission across human mobility networks of various scales, it discovers dynamics that exhibit the same power-law distribution of node correlations across scales and reveal country-level differences in intervention effects. These results demonstrate that machine-driven discovery of network dynamics can enhance understandings of complex systems and advance the development of complexity science.

网络动力学是分析高维复杂系统特性和理解其行为的基础。尽管在许多领域积累了观测数据,但只有少数领域存在具有明确基本原理的数学模型。在这里,我们展示了一种神经符号回归方法可以通过自动从数据中导出公式来弥补这一差距。我们的方法将高维网络的搜索减少到等效的一维系统,并使用预训练的神经网络来指导精确的公式发现。将其应用于10个基准系统,恢复了底层动力学的正确形式和参数。在两个经验自然系统中,修正了现有的基因调控模型和微生物群落模型,预测误差分别降低了59.98%和55.94%。在不同规模的人类流动网络中的流行病传播中,它发现了在不同规模的节点相关性中表现出相同幂律分布的动态,并揭示了干预效果在国家层面上的差异。这些结果表明,机器驱动的网络动力学发现可以增强对复杂系统的理解,并推动复杂性科学的发展。
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引用次数: 0
Transferable neural wavefunctions for solids 固体的可转移神经波函数。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-22 DOI: 10.1038/s43588-025-00872-z
L. Gerard, M. Scherbela, H. Sutterud, W. M. C. Foulkes, P. Grohs
Deep-learning-based variational Monte Carlo has emerged as a highly accurate method for solving the many-electron Schrödinger equation. Despite favorable scaling with the number of electrons, $${mathcal{O}}({{n}_{{rm{el}}}}^{4})$$ , the practical value of deep-learning-based variational Monte Carlo is limited by the high cost of optimizing the neural network weights for every system studied. Recent research has proposed optimizing a single neural network across multiple systems, reducing the cost per system. Here we extend this approach to solids, which require numerous calculations across different geometries, boundary conditions and supercell sizes. We demonstrate that optimization of a single ansatz across these variations significantly reduces optimization steps. Furthermore, we successfully transfer a network trained on 2 × 2 × 2 supercells of LiH, to 3 × 3 × 3 supercells, reducing the number of optimization steps required to simulate the large system by a factor of 50 compared with previous work. Investigating crystalline materials often requires calculations for many variations of a system, substantially increasing the computational burden. By training a transferable neural wavefunction across these variations, the cost can be reduced by approximately 50-fold for systems such as graphene and lithium hydride.
基于深度学习的变分蒙特卡罗已经成为求解多电子Schrödinger方程的高精度方法。尽管随着电子数量的增加,深度学习的变分蒙特卡罗算法具有良好的可扩展性,但它的实用价值受到了为所研究的每个系统优化神经网络权值的高成本的限制。最近的研究提出了跨多个系统优化单个神经网络,以降低每个系统的成本。在这里,我们将这种方法扩展到固体,这需要在不同的几何形状、边界条件和超级单体大小之间进行大量计算。我们证明,在这些变化中对单个ansatz进行优化可以显著减少优化步骤。此外,我们成功地将在LiH的2 × 2 × 2超级细胞上训练的网络转移到3 × 3 × 3超级细胞上,与以前的工作相比,将模拟大型系统所需的优化步骤减少了50倍。
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引用次数: 0
Down to one network for computing crystalline materials 到一个计算晶体材料的网络。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-22 DOI: 10.1038/s43588-025-00877-8
Yubing Qian, Ji Chen
A recent study proposes using a single neural network to model and compute a wide range of solid-state materials, demonstrating exceptional transferability and substantially reduced computational costs — a breakthrough that could accelerate the design of next-generation materials in applications from efficient solar cells to room-temperature superconductors.
最近的一项研究建议使用单个神经网络来模拟和计算广泛的固态材料,展示了卓越的可转移性和大幅降低的计算成本——这一突破可以加速下一代材料的设计,从高效太阳能电池到室温超导体。
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引用次数: 0
Interpolating perturbations across contexts 跨上下文的插值扰动。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-15 DOI: 10.1038/s43588-025-00830-9
Han Chen, Christina V. Theodoris
The Large Perturbation Model (LPM) is a computational deep learning framework that predicts gene expression responses to chemical and genetic perturbations across diverse contexts. By modeling perturbation, readout, and context jointly, LPM enables in silico hypothesis generation and drug repurposing.
大扰动模型(LPM)是一个计算深度学习框架,用于预测不同背景下基因表达对化学和遗传扰动的反应。通过对扰动、读数和上下文进行联合建模,LPM可以在计算机上生成假设和重新利用药物。
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引用次数: 0
In silico biological discovery with large perturbation models 具有大扰动模型的硅生物发现。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-15 DOI: 10.1038/s43588-025-00870-1
Djordje Miladinovic, Tobias Höppe, Mathieu Chevalley, Andreas Georgiou, Lachlan Stuart, Arash Mehrjou, Marcus Bantscheff, Bernhard Schölkopf, Patrick Schwab
Data generated in perturbation experiments link perturbations to the changes they elicit and therefore contain information relevant to numerous biological discovery tasks—from understanding the relationships between biological entities to developing therapeutics. However, these data encompass diverse perturbations and readouts, and the complex dependence of experimental outcomes on their biological context makes it challenging to integrate insights across experiments. Here we present the large perturbation model (LPM), a deep-learning model that integrates multiple, heterogeneous perturbation experiments by representing perturbation, readout and context as disentangled dimensions. LPM outperforms existing methods across multiple biological discovery tasks, including in predicting post-perturbation transcriptomes of unseen experiments, identifying shared molecular mechanisms of action between chemical and genetic perturbations, and facilitating the inference of gene–gene interaction networks. LPM learns meaningful joint representations of perturbations, readouts and contexts, enables the study of biological relationships in silico and could considerably accelerate the derivation of insights from pooled perturbation experiments. A large perturbation model that integrates diverse laboratory experiments is presented to predict biological responses to chemical or genetic perturbations and support various biological discovery tasks.
摄动实验中产生的数据将摄动与它们引起的变化联系起来,因此包含了与许多生物发现任务相关的信息——从理解生物实体之间的关系到开发治疗方法。然而,这些数据包含不同的扰动和读数,并且实验结果对其生物学背景的复杂依赖使得整合实验中的见解具有挑战性。在这里,我们提出了大扰动模型(LPM),这是一种深度学习模型,通过将扰动、读出和上下文表示为解纠缠的维度,集成了多个异构扰动实验。LPM在多种生物发现任务中优于现有方法,包括预测未见实验的扰动后转录组,识别化学和遗传扰动之间的共同分子作用机制,以及促进基因-基因相互作用网络的推断。LPM学习扰动、读数和上下文的有意义的联合表示,使生物关系在计算机上的研究成为可能,并且可以大大加快从混合扰动实验中得出见解的推导。
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引用次数: 0
ECloudGen: leveraging electron clouds as a latent variable to scale up structure-based molecular design ECloudGen:利用电子云作为潜在变量来扩大基于结构的分子设计。
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-15 DOI: 10.1038/s43588-025-00886-7
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
Structure-based molecule generation represents a notable advancement in artificial intelligence-driven drug design. However, progress in this field is constrained by the scarcity of structural data on protein–ligand complexes. Here we propose a latent variable approach that bridges the gap between ligand-only data and protein–ligand complexes, enabling target-aware generative models to explore a broader chemical space, thereby enhancing the quality of molecular generation. Inspired by quantum molecular simulations, we introduce ECloudGen, a generative model that leverages electron clouds as meaningful latent variables. ECloudGen incorporates techniques such as latent diffusion models, Llama architectures and a contrastive learning task, which organizes the chemical space into a structured and highly interpretable latent representation. Benchmark studies demonstrate that ECloudGen outperforms state-of-the-art methods by generating more potent binders with superior physiochemical properties and by covering a broader chemical space. The incorporation of electron clouds as latent variables not only improves generative performance but also introduces model-level interpretability, as illustrated in our case studies. This study presents ECloudGen, which uses latent diffusion to generate electron clouds from protein pockets and decodes them into molecules. The adopted two-stage training expands the chemical space accessible to generative drug design.
基于结构的分子生成代表了人工智能驱动的药物设计的显着进步。然而,这一领域的进展受到蛋白质配体复合物结构数据缺乏的限制。在这里,我们提出了一种潜在变量方法,该方法弥合了仅配体数据和蛋白质配体复合物之间的差距,使目标感知生成模型能够探索更广泛的化学空间,从而提高分子生成的质量。受量子分子模拟的启发,我们引入了ECloudGen,这是一个利用电子云作为有意义的潜在变量的生成模型。ECloudGen结合了潜在扩散模型、Llama架构和对比学习任务等技术,将化学空间组织成结构化的、高度可解释的潜在表示。基准研究表明,ECloudGen可以生成更强效的粘合剂,具有更好的物理化学性质,覆盖更广泛的化学空间,从而优于最先进的方法。电子云作为潜在变量的结合不仅提高了生成性能,而且引入了模型级的可解释性,如我们的案例研究所示。
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引用次数: 0
How neural rhythms can guide word recognition 神经节律如何引导单词识别
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-10 DOI: 10.1038/s43588-025-00888-5
Sophie Slaats
The recent computational model ‘BRyBI’ proposes that gamma, theta, and delta neural oscillations can guide the process of word recognition by providing temporal windows for the integration of bottom-up input with top-down information.
最近的计算模型“BRyBI”提出,伽马、θ和δ神经振荡可以通过提供时间窗口来整合自下而上的输入和自上而下的信息,从而指导单词识别过程。
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引用次数: 0
Computational and ethical considerations for using large language models in psychotherapy 在心理治疗中使用大型语言模型的计算和伦理考虑
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-10 DOI: 10.1038/s43588-025-00874-x
Renwen Zhang, Han Meng, Marion Neubronner, Yi-Chieh Lee
Large language models (LLMs) hold great potential for augmenting psychotherapy by enhancing accessibility, personalization and engagement. However, a systematic understanding of the roles that LLMs can play in psychotherapy remains underexplored. In this Perspective, we propose a taxonomy of LLM roles in psychotherapy that delineates six specific roles of LLMs across two key dimensions: artificial intelligence autonomy and emotional engagement. We discuss key computational and ethical challenges, such as emotion recognition, memory retention, privacy and emotional dependency, and offer recommendations to address these challenges. Large language models (LLMs) offer promising ways to enhance psychotherapy through greater accessibility, personalization and engagement. This Perspective introduces a typology that categorizes the roles of LLMs in psychotherapy along two critical dimensions: autonomy and emotional engagement.
大型语言模型(llm)通过提高可及性、个性化和参与性,在增强心理治疗方面具有巨大的潜力。然而,对法学硕士在心理治疗中所扮演的角色的系统理解仍未得到充分的探索。在这个观点中,我们提出了一个法学硕士在心理治疗中的角色分类,该分类描述了法学硕士在两个关键维度上的六个具体角色:人工智能自主性和情感参与。我们讨论了关键的计算和伦理挑战,如情感识别、记忆保留、隐私和情感依赖,并提出了解决这些挑战的建议。大型语言模型(llm)通过更大的可访问性、个性化和参与性,为加强心理治疗提供了有希望的方法。这一视角介绍了一种类型学,将法学硕士在心理治疗中的角色分为两个关键维度:自主性和情感投入。
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引用次数: 0
Developing mental health AI tools that improve care across different groups and contexts 开发精神卫生人工智能工具,改善不同群体和背景下的护理
IF 18.3 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Pub Date : 2025-10-10 DOI: 10.1038/s43588-025-00882-x
Nicole Martinez-Martin
In order to realize the potential of mental health AI applications to deliver improved care, a multipronged approach is needed, including representative AI datasets, research practices that reflect and anticipate potential sources of bias, stakeholder engagement, and equitable design practices.
为了实现精神卫生人工智能应用在改善护理方面的潜力,需要采取多管齐下的方法,包括具有代表性的人工智能数据集、反映和预测潜在偏见来源的研究实践、利益攸关方的参与以及公平的设计实践。
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引用次数: 0
期刊
Nature computational science
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