相关论文: Hybrid quantum-classical machine learning for gene…

The complexity of biological systems, governed by molecular interactions across hierarchical scales, presents a challenge for computational modeling. While advances in multiomic profiling have enabled precise measurements of biological…

The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…

In this paper, we introduce an emerging quantum machine learning (QML) framework to assist classical deep learning methods for biosignal processing applications. Specifically, we propose a hybrid quantum-classical neural network model that…

The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de…

Data scarcity in pharmaceutical research has led to reliance on labour-intensive trial-and-error approaches for development rather than data-driven methods. While Machine Learning offers a solution, existing datasets are often small and…

Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the…

Design of new drugs is a challenging process: a candidate molecule should satisfy multiple conditions to act properly and make the least side-effect -- perfect candidates selectively attach to and influence only targets, leaving off-targets…

Quantum machine learning has the potential to computationally outperform classical machine learning, but it is not yet clear whether it will actually be valuable for practical problems. While some artificial scenarios have shown that…

The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…

Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…

Recently, deep generative models for molecular graphs are gaining more and more attention in the field of de novo drug design. A variety of models have been developed to generate topological structures of drug-like molecules, but…

We report a scalable hybrid quantum-classical machine learning framework to build Bayesian networks (BN) that captures the conditional dependence and causal relationships of random variables. The generation of a BN consists of finding a…

Text embeddings are central to modern information retrieval and Retrieval-Augmented Generation (RAG). While dense models derived from Large Language Models (LLMs) dominate current practice, recent work has explored quantum-inspired…

Automatic design with machine learning and molecular simulations has shown a remarkable ability to generate new and promising drug candidates. Current models, however, still have problems in simulation concurrency and molecular diversity.…

The data-driven drug design problem can be formulated as an optimization task of a potentially expensive black-box objective function over a huge high-dimensional and structured molecular space. The junction tree variational autoencoder…

Hybrid quantum-classical neural networks represent a promising frontier in the search for improved machine learning models. This thesis explores the integration of quantum layers within classical convolutional neural network architectures,…

In this pioneering research paper, we present a groundbreaking exploration into the synergistic fusion of classical and quantum computing paradigms within the realm of Generative Adversarial Networks (GANs). Our objective is to seamlessly…

We combine classical and quantum Machine Learning (ML) techniques to effectively analyze long time-series data acquired during experiments. Specifically, we demonstrate that replacing a deep classical neural network with a thoughtfully…

Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…