Related papers: High-Quality Protein Force Fields with Noisy Quant…
Near term quantum computers with a high quantity (around 50) and quality (around 0.995 fidelity for two-qubit gates) of qubits will approximately sample from certain probability distributions beyond the capabilities of known classical…
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the…
Achieving high-precision measurements on near-term quantum devices is critical for advancing quantum computing applications. Quantum computers suffer from high readout errors, making quantum simulations with high accuracy requirements…
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecules. While methods based on quantum mechanics (QM) exist to…
Quantum circuit simulations are critical for evaluating quantum algorithms and machines. However, the number of state amplitudes required for full simulation increases exponentially with the number of qubits. In this study, we leverage data…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Quantum particle simulations have largely been based on time-independent, split-operator schemes in which kinetic and potential operators are interwoven to provide accurate approximations to system dynamics. These simulations can be very…
Quantum computing is a new technology that is expected to revolutionize the computation paradigm in the next few years. Qubits exploit the quantum physics proprieties to increase the parallelism and speed of computation. Unfortunately,…
Noisy, intermediate-scale quantum computers come with intrinsic limitations in terms of the number of qubits (circuit "width") and decoherence time (circuit "depth") they can have. Here, for the first time, we demonstrate a recently…
Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered by structural collapse during simulation…
Protein folding is a central challenge in computational biology, with important applications in molecular biology, drug discovery and catalyst design. As a hard combinatorial optimisation problem, it has been studied as a potential target…
Two-dimensional electronic spectroscopy (2DES) is a powerful tool for exploring quantum effects in energy transport within photosynthetic systems and investigating novel material properties. However, simulating the dynamics of these…
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the…
Simulating noisy quantum circuits is vital in designing and verifying quantum algorithms in the current NISQ (Noisy Intermediate-Scale Quantum) era, where quantum noise is unavoidable. However, it is much more inefficient than the classical…
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…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…
Quantum computing is one of the most promising technology advances of the latest years. Once only a conceptual idea to solve physics simulations, quantum computation is today a reality, with numerous machines able to execute quantum…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Although near-term quantum computing devices are still limited by the quantity and quality of qubits in the so-called NISQ era, quantum computational advantage has been experimentally demonstrated. Moreover, hybrid architectures of quantum…