相关论文: MolQAE: Quantum Autoencoder for Molecular Represen…

Quantum autoencoder is a quantum neural network model for compressing information stored in quantum states. However, one needs to process information stored in quantum circuits for many tasks in the emerging quantum information technology.…

Unifying multimodal understanding, generation and reconstruction representation in a single tokenizer remains a key challenge in building unified models. Previous research predominantly attempts to address this in a dual encoder paradigm,…

Variational autoencoders (VAEs) defined over SMILES string and graph-based representations of molecules promise to improve the optimization of molecular properties, thereby revolutionizing the pharmaceuticals and materials industries.…

Although recent advances in quantum machine learning (QML) offer significant potential for enhancing generative models, particularly in molecular design, a large array of classical approaches still face challenges in achieving high fidelity…

Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…

A major challenge in quantum computing is its application to large real-world datasets due to scarce quantum hardware resources. One approach to enabling tractable quantum models for such datasets involves finding low-dimensional…

We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified…

The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided…

Existing methods for learning 3D representations are deep neural networks trained and tested on classical hardware. Quantum machine learning architectures, despite their theoretically predicted advantages in terms of speed and the…

Learning a robust Variational Autoencoder (VAE) is a fundamental step for many deep learning applications in medical image analysis, such as MRI synthesizes. Existing brain VAEs predominantly focus on single-modality data (i.e., T1-weighted…

Classical autoencoders are widely used to learn features of input data. To improve the feature learning, classical masked autoencoders extend classical autoencoders to learn the features of the original input sample in the presence of…

Entangled quantum states are highly sensitive to noise, which makes it difficult to transfer them over noisy quantum channels or to store them in quantum memory. Here, we propose the disentangling quantum autoencoder (DQAE) to encode…

We present the enhanced feature quantum autoencoder, or EF-QAE, a variational quantum algorithm capable of compressing quantum states of different models with higher fidelity. The key idea of the algorithm is to define a parameterized…

We implement a Quantum Autoencoder (QAE) as a quantum circuit capable of correcting Greenberger-Horne-Zeilinger (GHZ) states subject to various noisy quantum channels : the bit-flip channel and the more general quantum depolarizing channel.…

The frequent interactions between quantum computing and machine learning revolutionize both fields. One prototypical achievement is the quantum auto-encoder (QAE), as the leading strategy to relieve the curse of dimensionality ubiquitous in…

Escalating cyber threats and the high-dimensional complexity of IoT traffic have outpaced classical anomaly detection methods. While deep learning offers improvements, computational bottlenecks limit real-time deployment at scale. We…

Given the inherent limitations of traditional Variational Quantum Eigensolver(VQE) algorithms, the integration of deep generative models into hybrid quantum-classical frameworks, specifically the Generative Quantum Eigensolver(GQE),…

Autoencoders are fundamental tools in classical computing for unsupervised feature extraction, dimensionality reduction, and generative learning. The Quantum Autoencoder (QAE), introduced by Romero J.[2017 Quantum Sci. Technol. 2 045001],…

Large-scale molecular representation methods have revolutionized applications in material science, such as drug discovery, chemical modeling, and material design. With the rise of transformers, models now learn representations directly from…

Classical machine learning often struggles with complex, high-dimensional data. Quantum machine learning offers a potential solution, promising more efficient processing. The quantum convolutional neural network (QCNN), a hybrid algorithm,…