相关论文: Geometry Relaxation and Transition State Search th…

We explore quantum search from the geometric viewpoint of a complex projective space $CP$, a space of rays. First, we show that the optimal quantum search can be geometrically identified with the shortest path along the geodesic joining a…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…

The use of geometric and symmetry techniques in quantum and classical information processing has a long tradition across the physical sciences as a means of theoretical discovery and applied problem solving. In the modern era, the emergent…

We revisit well-known protocols in quantum metrology using collective spins and propose a unifying picture for optimal state preparation based on a semiclassical description in phase space. We show how this framework allows for quantitative…

We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find the starting point for the optimization if only the reactant…

Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms of the relative energy to the initial…

Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due to the scarcity of training data in relevant transition…

The optimized stellarator is an attractive concept for which the averaged particle radial drift is zero, and the single particle loss can be significantly reduced. But for the reactor design, global physics such as turbulent transport also…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Reconstructing quantum states from measurement data represents a formidable challenge in quantum information science, especially as system sizes grow beyond the reach of traditional tomography methods. While recent studies have explored…

We investigate low-cost GNSS anti-jamming using beamforming with inexpensive 2-bit phase shifters, constraining each complex array weight to one of four QPSK phase states (real/imaginary = -1 or +1). This severe quantization sharply limits…

Recent research indicates that the performance of machine learning models can be improved by aligning the geometry of the latent space with the underlying data structure. Rather than relying solely on Euclidean space, researchers have…

The natural gradient descent optimisation technique is an efficient optimising protocol for broad classes of classical and quantum systems that takes the underlying geometry of the parameter manifold into account by means of using either…

Fine-tuning large language models (LLMs) for specialized domains often necessitates a trade-off between acquiring domain expertise and retaining general reasoning capabilities, a phenomenon known as catastrophic forgetting. Existing…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

In structure-based virtual screening, it is often necessary to evaluate the binding free energy of protein-ligand complexes by considering not only molecular conformations but also how these structures shift and rotate in space. The number…

Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…