相关论文: Assessing Tensor Network Quantum Emulators for Ham…

Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…

Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of quantum computing for…

Running quantum algorithms often involves implementing complex quantum circuits with such a large number of multi-qubit gates that the challenge of tackling practical applications appears daunting. To date, no experiments have successfully…

In molecular research, the modelling and analysis of molecules through simulation is an important part that has a direct influence on medical development, material science and drug discovery. The processing power required to design protein…

Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…

The exploration of hybrid quantum-classical algorithms and programming models on noisy near-term quantum hardware has begun. As hybrid programs scale towards classical intractability, validation and benchmarking are critical to…

As quantum computers of non-trivial size become available in the near future, it is imperative to develop tools to emulate small quantum computers. This allows for validation and debugging of algorithms as well as exploring…

Hamiltonian simulation on quantum computers is strongly constrained by gate counts, motivating techniques to reduce circuit depths. While tensor networks are natural competitors to quantum computers, we instead leverage them to support…

Tensor network theory and quantum simulation are respectively the key classical and quantum computing methods in understanding quantum many-body physics. Here, we introduce the framework of hybrid tensor networks with building blocks…

Quantitative Structure-Activity Relationship (QSAR) modeling is key in drug discovery, but classical methods face limitations when handling high-dimensional data and capturing complex molecular interactions. This research proposes enhancing…

Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, quantum resource is too scarce to support these…

We present a quantum algorithm for simulating complex many-body systems and finding their ground states, combining the use of tensor networks and density matrix renormalization group (DMRG) techniques. The algorithm is based on von…

Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…

As with many tasks in engineering, structural design frequently involves navigating complex and computationally expensive problems. A prime example is the weight optimization of laminated composite materials, which to this day remains a…

The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based…

The frontier of quantum computing (QC) simulation on classical hardware is quickly reaching the hard scalability limits for computational feasibility. Nonetheless, there is still a need to simulate large quantum systems classically, as the…

Quantum Recurrent Neural Networks (QRNNs) are robust candidates for modelling and predicting future values in multivariate time series. However, the effective implementation of some QRNN models is limited by the need for mid-circuit…

Quantum networks are advancing the information technology infrastructure of society. Simulation and emulation software tools have emerged to support the design, development, and deployment of quantum networks, however, classical simulation…

Machine learning is a promising application of quantum computing, but challenges remain as near-term devices will have a limited number of physical qubits and high error rates. Motivated by the usefulness of tensor networks for machine…

Clinical trials are pivotal in the drug discovery process to determine the safety and efficacy of a drug candidate. The high failure rates of these trials are attributed to deficiencies in clinical model development and protocol design.…