Computing Methodologies

计算方法
  • 文章类型: Journal Article
    国际癌症研究机构(IARC)将PFOA归类为1类致癌物。这里,基于一种新颖的定制设计的抗PFOA单克隆抗体(mAb)2A3,开发了一种新的裸眼PFOA免疫染色试纸,可在10分钟内识别生活用水和真实人体样品中的PFOA,这首先是一种用于PFOA的免疫快速检测方法已被提出。利用量子计算等计算机模拟技术辅助设计PFOA半抗原的结构式,其中hapten是首次提出的。PFOA单克隆抗体(mAb)2A3的半数最大抑制浓度为2.4μg/mL。使用mAb2A3,我们开发了用于检测真实样品中的PFOA的免疫层析试纸条(ICS)。开发的方法在10分钟内产生结果,水的目测检出限为20、20和200μg/mL,检出限为50、200和500μg/mL,血液和尿液样本,分别。建立的ICS和间接竞争酶联免疫吸附试验用于分析实际样品,结果通过LC-MS/MS确认。我们的研究结果表明,ICS和ic-ELISA可以快速检测实际样品中的PFOA。
    The International Agency for Research on Cancer (IARC) classifies PFOA as a Class 1 carcinogen. Here, a new naked-eye PFOA immunochromographic strip was developed to recognize PFOA in domestic water and real human samples within 10 min based on a novel custom designed anti-PFOA monoclonal antibody (mAb) 2A3, which was firstly an immune rapid detection method for PFOA has been proposed. Using computer simulation techniques such as quantum computing to assist in designing the structural formula of PFOA semi antigen, which hapten was firstly proposed. The half maximal inhibitory concentration of PFOA monoclonal antibody (mAb) 2A3 was 2.4 μg/mL. Using mAb 2A3, we developed an immunochromatographic strip (ICS) for detecting PFOA in real samples. The developed method generated results in 10 min, with visual detection limits of 20, 20, and 200 μg/mL and limit of detection of 50, 200, and 500 μg/mL for water, blood and urine samples, respectively. The established ICS and indirect competitive enzyme-linked immunosorbent assay were used to analyze the actual samples, and the results were confirmed by LC-MS/MS. Our study findings showed that the ICS and ic-ELISA can quickly detect PFOA in actual samples.
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  • 文章类型: Journal Article
    在精准医学领域,深度学习的潜力被逐步利用,以促进复杂的临床决策,尤其是在导航包含Omics的多层面数据集时,临床,image,装置,社会,和环境维度。这项研究强调了图像数据的重要性,鉴于其在检测和分类威胁视力的糖尿病性视网膜病变(VTDR)中的重要作用,VTDR是导致视力障碍的主要因素。及时识别VTDR是有效干预和减轻视力丧失的关键。解决这个问题,这项研究介绍了“NIMEQ-SACNet,“一种新颖的混合模型,其强大的量子启发二进制灰狼优化器(EQI-BGWO)具有自我注意胶囊网络。所提出的方法的特点是两个关键的进步:首先,通过量子计算方法增强二进制灰狼优化,其次,部署增强的EQI-BGWO以熟练校准SACNet的参数,最终导致VTDR分类准确性的显著提升。所提出的模型处理二进制的能力,5阶段,7阶段VTDR分类非常值得注意。对眼底图像数据集的严格评估,由准确性等指标强调,灵敏度,特异性,Precision,F1-Score,和MCC,证明了NIMEQ-SACNet在主流算法和分类框架上的卓越地位。
    In the realm of precision medicine, the potential of deep learning is progressively harnessed to facilitate intricate clinical decision-making, especially when navigating multifaceted datasets encompassing Omics, Clinical, image, device, social, and environmental dimensions. This study accentuates the criticality of image data, given its instrumental role in detecting and classifying vision-threatening diabetic retinopathy (VTDR) - a predominant global contributor to vision impairment. The timely identification of VTDR is a linchpin for efficacious interventions and the mitigation of vision loss. Addressing this, This study introduces \"NIMEQ-SACNet,\" a novel hybrid model by the prowess of the Enhanced Quantum-Inspired Binary Grey Wolf Optimizer (EQI-BGWO) with a self-attention capsule network. The proposed approach is characterized by two pivotal advancements: firstly, the augmentation of the Binary Grey Wolf Optimization through Quantum Computing methodologies, and secondly, the deployment of the enhanced EQI-BGWO to adeptly calibrate the SACNet\'s parameters, culminating in a notable uplift in VTDR classification accuracy. The proposed model\'s ability to handle binary, 5-stage, and 7-stage VTDR classifications adroitly is noteworthy. Rigorous assessments on the fundus image dataset, underscored by metrics such as Accuracy, Sensitivity, Specificity, Precision, F1-Score, and MCC, bear testament to NIMEQ-SACNet\'s pre-eminence over prevailing algorithms and classification frameworks.
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  • 文章类型: Journal Article
    量子计算有望增强机器学习和人工智能。然而,最近的理论工作表明,类似于基于深度经典神经网络的传统分类器,量子分类器也会遭受对抗性扰动。在这里,我们报告了具有可编程超导量子位的量子对抗学习的实验演示。我们训练量子分类器,它们建立在由10个transmon量子比特组成的变分量子电路上,平均寿命为150μs,同时单量子位门和双量子位门的平均保真度高于99.94%和99.4%,分别,与两个现实生活中的图像(例如,医学磁共振成像扫描)和量子数据。我们证明了这些训练有素的分类器(测试准确率高达99%)实际上可以被小的对抗扰动所欺骗,而对抗性训练过程将大大提高他们对这种扰动的鲁棒性。
    Quantum computing promises to enhance machine learning and artificial intelligence. However, recent theoretical works show that, similar to traditional classifiers based on deep classical neural networks, quantum classifiers would suffer from adversarial perturbations as well. Here we report an experimental demonstration of quantum adversarial learning with programmable superconducting qubits. We train quantum classifiers, which are built on variational quantum circuits consisting of ten transmon qubits featuring average lifetimes of 150 μs, and average fidelities of simultaneous single- and two-qubit gates above 99.94% and 99.4%, respectively, with both real-life images (for example, medical magnetic resonance imaging scans) and quantum data. We demonstrate that these well-trained classifiers (with testing accuracy up to 99%) can be practically deceived by small adversarial perturbations, whereas an adversarial training process would substantially enhance their robustness to such perturbations.
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  • 文章类型: Journal Article
    DNA纳米技术的兴起,正在推动分子安全设备的发展,标志着信息安全技术的本质变革,能够抵御计算能力增加带来的威胁,蛮力企图,和量子计算。然而,制定安全可靠的访问控制策略来保证分子安全设备的机密性仍然是一个挑战。这里,开发了一种生物分子驱动的双因素认证策略,用于分子设备的访问控制。重要的是,通过应用切口酶的特异性和切口特性以及DNA序列的可编程设计来实现双因素,赋予其一次性密码的特征。为了证明这一战略的可行性,设计并集成了访问控制模块,进一步构建了基于角色的分子访问控制装置。通过构建由三个命令(Ca,Cb,Ca和Cb),实现了分子器件中三个角色的授权访问,其中命令Ca对应于角色A的授权,Cb对应于角色B的授权,Ca和Cb对应于角色C的授权。这样,当用户访问设备时,他们不仅需要正确的因素,还需要提前申请角色授权才能获得秘密信息。该策略为分子设备访问控制研究提供了一种高鲁棒性的方法,为下一代信息安全研究奠定了基础。
    The rise of DNA nanotechnology is promoting the development of molecular security devices and marking an essential change in information security technology, to one that can resist the threats resulting from the increase in computing power, brute force attempts, and quantum computing. However, developing a secure and reliable access control strategy to guarantee the confidentiality of molecular security devices is still a challenge. Here, a biomolecule-driven two-factor authentication strategy for access control of molecular devices is developed. Importantly, the two-factor is realized by applying the specificity and nicking properties of the nicking enzyme and the programmable design of the DNA sequence, endowing it with the characteristic of a one-time password. To demonstrate the feasibility of this strategy, an access control module is designed and integrated to further construct a role-based molecular access control device. By constructing a command library composed of three commands (Ca, Cb, Ca and Cb), the authorized access of three roles in the molecular device is realized, in which the command Ca corresponds to the authorization of role A, Cb corresponds to the authorization of role B, and Ca and Cb corresponds to the authorization of role C. In this way, when users access the device, they not only need the correct factor but also need to apply for role authorization in advance to obtain secret information. This strategy provides a highly robust method for the research on access control of molecular devices and lays the foundation for research on the next generation of information security.
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  • 文章类型: Journal Article
    近年来,深度学习和量子计算取得了巨大的进步。这两个快速增长的领域之间的相互作用引发了量子机器学习的新研究前沿。在这项工作中,我们报告了通过使用六量子位可编程超导处理器的反向传播算法训练深度量子神经网络的实验演示。我们通过实验执行反向传播算法的前向过程,并经典地模拟了后向过程。特别是,我们表明,三层深度量子神经网络可以有效地训练,以学习两量子位量子通道,平均保真度高达96.0%,分子氢的基态能量与理论值相比,精度高达93.3%。此外,六层深度量子神经网络可以以类似的方式进行训练,以实现学习单量子比特量子通道的平均保真度高达94.8%。我们的实验结果表明,所需维持的相干量子比特的数量不会随着深度量子神经网络的深度而缩放,从而为近期和未来量子设备的量子机器学习应用提供了有价值的指导。
    Deep learning and quantum computing have achieved dramatic progresses in recent years. The interplay between these two fast-growing fields gives rise to a new research frontier of quantum machine learning. In this work, we report an experimental demonstration of training deep quantum neural networks via the backpropagation algorithm with a six-qubit programmable superconducting processor. We experimentally perform the forward process of the backpropagation algorithm and classically simulate the backward process. In particular, we show that three-layer deep quantum neural networks can be trained efficiently to learn two-qubit quantum channels with a mean fidelity up to 96.0% and the ground state energy of molecular hydrogen with an accuracy up to 93.3% compared to the theoretical value. In addition, six-layer deep quantum neural networks can be trained in a similar fashion to achieve a mean fidelity up to 94.8% for learning single-qubit quantum channels. Our experimental results indicate that the number of coherent qubits required to maintain does not scale with the depth of the deep quantum neural network, thus providing a valuable guide for quantum machine learning applications with both near-term and future quantum devices.
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  • 文章类型: Journal Article
    近年来,机器学习和人工智能(AI)方法彻底改变了药物发现和生命科学。量子计算被吹捧为技术上的下一个最重要的飞跃;量子计算解决方案的主要早期实际应用之一预计将在量子化学模拟中。这里,我们回顾了量子计算在生成化学中的近期应用,并强调了嘈杂的中等规模量子(NISQ)设备可以解决的挑战。我们还讨论了在量子计算机上运行的生成系统与已建立的生成AI平台的优势和可能集成。
    In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main early practical applications for quantum computing solutions is predicted to be in quantum chemistry simulations. Here, we review the near-term applications of quantum computing and their advantages for generative chemistry and highlight the challenges that can be addressed with noisy intermediate-scale quantum (NISQ) devices. We also discuss the possible integration of generative systems running on quantum computers into established generative AI platforms.
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  • 文章类型: Journal Article
    具有所需生物活性的从头药物设计对于开发用于患者的新型疗法至关重要。药物开发过程耗时耗力,它成功的可能性很低。机器学习和深度学习技术的最新进展减少了发现过程的时间和成本,因此,改进药物研发。在本文中,我们探索了两个快速发展的领域与药物开发过程中领先的候选发现的结合。首先,人工智能已经被证明可以成功地加速传统药物设计方法。第二,量子计算在不同的应用中显示出了有希望的潜力,比如量子化学,组合优化,和机器学习。本文探讨了用于小分子发现的混合量子经典生成对抗网络(GAN)。我们用变分量子电路(VQC)替换了GAN的每个元素,并在小型药物发现中展示了量子优势。在GAN的噪声发生器中利用VQC来产生小分子,在目标导向的基准中实现了比经典对应物更好的物理化学性质和性能。此外,我们证明了在GAN发生器中只有数十个可学习参数的VQC产生小分子的潜力。我们还证明了VQC在GAN鉴别器中的量子优势。在这个混合模型中,可学习参数的数量明显少于经典参数,它仍然可以产生有效的分子。在量子鉴别器中只有数十个训练参数的混合模型在生成的分子特性和实现的KL发散方面都优于基于MLP的模型。然而,与经典分子相比,混合量子经典GAN在产生独特和有效的分子方面仍然面临挑战。
    De novo drug design with desired biological activities is crucial for developing novel therapeutics for patients. The drug development process is time- and resource-consuming, and it has a low probability of success. Recent advances in machine learning and deep learning technology have reduced the time and cost of the discovery process and therefore, improved pharmaceutical research and development. In this paper, we explore the combination of two rapidly developing fields with lead candidate discovery in the drug development process. First, artificial intelligence has already been demonstrated to successfully accelerate conventional drug design approaches. Second, quantum computing has demonstrated promising potential in different applications, such as quantum chemistry, combinatorial optimizations, and machine learning. This article explores hybrid quantum-classical generative adversarial networks (GAN) for small molecule discovery. We substituted each element of GAN with a variational quantum circuit (VQC) and demonstrated the quantum advantages in the small drug discovery. Utilizing a VQC in the noise generator of a GAN to generate small molecules achieves better physicochemical properties and performance in the goal-directed benchmark than the classical counterpart. Moreover, we demonstrate the potential of a VQC with only tens of learnable parameters in the generator of GAN to generate small molecules. We also demonstrate the quantum advantage of a VQC in the discriminator of GAN. In this hybrid model, the number of learnable parameters is significantly less than the classical ones, and it can still generate valid molecules. The hybrid model with only tens of training parameters in the quantum discriminator outperforms the MLP-based one in terms of both generated molecule properties and the achieved KL divergence. However, the hybrid quantum-classical GANs still face challenges in generating unique and valid molecules compared to their classical counterparts.
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  • 文章类型: Journal Article
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  • 文章类型: Journal Article
    在网络安全领域,尽管已经有基于经典机器学习的软件漏洞检测的相关工作,检测能力与训练数据的规模成正比。量子神经网络已被证明可以解决经典机器学习的内存瓶颈问题,因此在漏洞检测领域具有深远的前景。为了填补这个领域的空白,我们提出了一种量子神经网络结构QDENN用于软件漏洞检测。这项工作是首次尝试基于量子神经网络实现漏洞代码的单词嵌入,证明了量子神经网络在漏洞检测领域的可行性。实验表明,本文提出的QDENN能够有效解决量子神经网络的输入长度不一致问题和长句批处理问题。此外,它可以充分发挥量子计算的优势,以少量测量为代价实现漏洞检测模型。与其他量子神经网络相比,我们提出的QDENN可以实现更高的漏洞检测精度。在具有小规模间隔的子数据集上,模型准确率达到99%。在每个子间隔数据上,该模型的平均漏洞检测准确率达到86.3%。
    In the field of network security, although there has been related work on software vulnerability detection based on classic machine learning, detection ability is directly proportional to the scale of training data. A quantum neural network has been proven to solve the memory bottleneck problem of classical machine learning, so it has far-reaching prospects in the field of vulnerability detection. To fill the gap in this field, we propose a quantum neural network structure named QDENN for software vulnerability detection. This work is the first attempt to implement word embedding of vulnerability codes based on a quantum neural network, which proves the feasibility of a quantum neural network in the field of vulnerability detection. Experiments demonstrate that our proposed QDENN can effectively solve the inconsistent input length problem of quantum neural networks and the problem of batch processing with long sentences. Furthermore, it can give full play to the advantages of quantum computing and realize a vulnerability detection model at the cost of a small amount of measurement. Compared to other quantum neural networks, our proposed QDENN can achieve higher vulnerability detection accuracy. On the sub dataset with a small-scale interval, the model accuracy rate reaches 99%. On each subinterval data, the best average vulnerability detection accuracy of the model reaches 86.3%.
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  • 文章类型: Journal Article
    人工神经网络近年来得到了充分的发展,但是随着网络规模的扩大,所需的计算能力也快速增长。为了利用量子计算的并行计算来解决神经网络中大量计算的困难,提出了量子神经网络。在本文中,基于脉冲耦合神经网络(PCNN),提出了量子脉冲耦合神经网络(QPCNN)。在这个模型中,利用基本的量子逻辑门形成量子运算模块,比如量子全加器,量子乘法器,和量子比较器。采用量子全加器和邻域准备模块,设计了一种适用于QPCNN的量子图像卷积运算。这些模块用于完成QPCNN所需的操作。基于QPCNN,设计了一种量子图像分割方法。同时,通过仿真实验证明了QPCNN的有效性,复杂度分析表明,与经典PCNN相比,QPCNN具有指数加速比。
    Artificial neural network has been fully developed in recent years, but as the size of the network grows, the required computing power also grows rapidly. In order to take advantage of the parallel computing of quantum computing to solve the difficulties of large computation in neural network, quantum neural network was proposed. In this paper, based on the pulse coupled neural network (PCNN), quantum pulse coupled neural network (QPCNN) is proposed. In this model, the basic quantum logic gates are utilized to form quantum operation modules, such as quantum full adder, quantum multiplier, and quantum comparator. A quantum image convolution operation applicable to QPCNN is designed employing quantum full adders and neighborhood preparation module. And these modules are employed to complete the operations required for QPCNN. And based on QPCNN, an quantum image segmentation is designed. Meanwhile, the effectiveness of QPCNN is proved by simulation experiments, and the complexity analysis shows that QPCNN has exponential speedup compared with classical PCNN.
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