相关论文: MolPaQ: Modular Quantum-Classical Patch Learning f…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

Variational autoencoders (VAEs) are powerful generative models with the salient ability to perform inference. Here, we introduce a quantum variational autoencoder (QVAE): a VAE whose latent generative process is implemented as a quantum…

Deep generative models are attracting great attention as a new promising approach for molecular design. All models reported so far are based on either variational autoencoder (VAE) or generative adversarial network (GAN). Here we propose a…

We introduce Quantum Molecular Autoencoder (MolQAE), the first quantum autoencoder to leverage the complete molecular structures. MolQAE uniquely maps SMILES strings directly to quantum states using parameterized rotation gates, preserving…

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…

Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecules into continuous vectors in the latent space and then…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Machine learning has been increasingly utilized in the field of biomedical research to accelerate the drug discovery process. In recent years, the emergence of quantum computing has been followed by extensive exploration of quantum machine…

Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving…

Modeling joint probability distributions is an important task in a wide variety of fields. One popular technique for this employs a family of multivariate distributions with uniform marginals called copulas. While the theory of modeling…

Quantum machine learning has recently attracted much attention from the community of quantum computing. In this paper, we explore the ability of generative adversarial networks (GANs) based on quantum computing. More specifically, we…

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to…

The drug design process currently requires considerable time and resources to develop each new compound that enters the market. This work develops an application of hybrid quantum generative models based on the integration of parametrized…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

Are multi-layer parameterized quantum circuits (MPQCs) more expressive than classical neural networks (NNs)? How, why, and in what aspects? In this work, we survey and develop intuitive insights into the expressive power of MPQCs in…

Learning discrete representations with vector quantization (VQ) has emerged as a powerful approach in various generative models. However, most VQ-based models rely on a single, fixed-rate codebook, requiring extensive retraining for new…

The increasing success of classical generative adversarial networks (GANs) has inspired several quantum versions of GANs. Fully quantum mechanical applications of such quantum GANs have been limited to one- and two-qubit systems. In this…