Related papers: MolPaQ: Modular Quantum-Classical Patch Learning f…

Deep generative models have emerged as a powerful tool for learning useful molecular representations and designing novel molecules with desired properties, with applications in drug discovery and material design. However, most existing deep…

Deep reinforcement learning has successfully been applied for molecular discovery as shown by the Molecule Deep Q-network (MolDQN) algorithm. This algorithm has challenges when applied to optimizing new molecules: training such a model is…

Quantum and quantum-inspired machine learning has emerged as a promising and challenging research field due to the increased popularity of quantum computing, especially with near-term devices. Theoretical contributions point toward…

Image generative models can learn the distributions of the training data and consequently generate examples by sampling from these distributions. However, when the training dataset is corrupted with outliers, generative models will likely…

Born-rule generative modeling, a central task in quantum machine learning, seeks to learn probability distributions that can be efficiently sampled by measuring complex quantum states. One hope is for quantum models to efficiently capture…

Generative Artificial Intelligence (GenAI) features such as image editing, object removal, and prompt-guided image transformation are increasingly integrated into mobile applications. However, deploying Large Vision Models (LVMs) for such…

Hybrid quantum-classical machine learning offers a path to leverage noisy intermediate-scale quantum (NISQ) devices for drug discovery, but optimal model architectures remain unclear. We systematically optimize the quantum-classical bridge…

Quantum machine learning (QML) leverages quantum computing for classical inference, furnishes the processing of quantum data with machine-learning methods, and provides quantum algorithms adapted to noisy devices. Typically, QML proposals…

Recent proposals for quantum generative adversarial networks (GANs) suffer from the issue of mode collapse, analogous to classical GANs, wherein the distribution learnt by the GAN fails to capture the high mode complexities of the target…

Deep generative chemistry models emerge as powerful tools to expedite drug discovery. However, the immense size and complexity of the structural space of all possible drug-like molecules pose significant obstacles, which could be overcome…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Measurement-based quantum computation (MBQC) is a framework for quantum information processing in which a computational task is carried out through one-qubit measurements on a highly entangled resource state. Due to the indeterminacy of the…

The Transformer model, renowned for its powerful attention mechanism, has achieved state-of-the-art performance in various artificial intelligence tasks but faces challenges such as high computational cost and memory usage. Researchers are…

High-fidelity circuit execution on noisy intermediate-scale quantum devices is bottlenecked by compilation pipelines that disregard complex, correlated noise. To address this, this methodology article proposes a quantum machine learning…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Designing efficient quantum circuits is a central bottleneck to exploring the potential of quantum computing, particularly for noisy intermediate-scale quantum (NISQ) devices, where circuit efficiency and resilience to errors are paramount.…

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…

Variational quantum algorithms (VQAs) have demonstrated great potentials in the Noisy Intermediate Scale Quantum (NISQ) era. In the workflow of VQA, the parameters of ansatz are iteratively updated to approximate the desired quantum states.…

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…