Related papers: Accurate and Fast Geometry Optimization with Time …
With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…
Variational Quantum Algorithms (VQAs) are a promising approach for practical applications like chemistry and materials science on near-term quantum computers as they typically reduce quantum resource requirements. However, in order to…
We present a time-parallelization method that enables to accelerate the computation of quantum optimal control algorithms. We show that this approach is approximately fully efficient when based on a gradient method as optimization solver:…
Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple drug properties while maintaining similarity to the input molecule. Existing generative…
Recently, 3D Gaussian Splatting has emerged as a prominent research direction owing to its ultrarapid training speed and high-fidelity rendering capabilities. However, the unstructured and irregular nature of Gaussian point clouds poses…
Recent developments for mathematical modeling and numerical simulation of biomolecular systems raise new demands for qualified, stable, and efficient surface meshing, especially in implicit-solvent modeling. In our former work, we have…
The implementation and practicality of quantum algorithms highly hinge on the quality of operations within a quantum processor. Therefore, including realistic error models in quantum computing simulation platforms is crucial for testing…
Quantum-circuit optimization is essential for any practical realization of quantum computation, in order to beat decoherence. We present a scheme for implementing the final stage in the compilation of quantum circuits, i.e., for finding the…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
In this work, we adopt the Gradient Projection Method (GPM) to problems of quantum control. For general $N$-level closed and open quantum systems, we derive the corresponding adjoint systems and gradients of the objective functionals, and…
Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its…
Topology optimization is an essential tool in computational engineering, for example, to improve the design and efficiency of flow channels. At the same time, Ising machines, including digital or quantum annealers, have been used as…
Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence technologies have demonstrated high effectiveness and…
Optimizing the mRNA codon has an essential impact on gene expression for a specific target protein. It is an NP-hard problem; thus, exact solutions to such optimization problems become computationally intractable for realistic problem sizes…
Over the last two decades, the field of geometric curve evolutions has attracted significant attention from scientific computing. One of the most popular numerical methods for solving geometric flows is the so-called BGN scheme, which was…
We consider the problem of deciding whether a given state preparation, i.e., a source of quantum states, is accurate, namely produces states close to a target one within a prescribed threshold. We show that, when multiple measurements need…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Satellite mission planning for Earth observation satellites is a combinatorial optimization problem that consists of selecting the optimal subset of imaging requests, subject to constraints, to be fulfilled during an orbit pass of a…
The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions. An important challenge is to…
Quantum circuit mapping is a critical process in quantum computing that involves adapting logical quantum circuits to adhere to hardware constraints, thereby generating physically executable quantum circuits. Current quantum circuit mapping…