Related papers: Knot Visualization Experiments for Verifiable Mole…
With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…
Topological matter is a popular topic in both condensed matter and cold atom research. In the past decades, a variety of models have been identified with fascinating topological features. Some, but not all, of the models can be found in…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
The topological properties of many materials are central to their behavior, with the dynamics of topological defects being particularly important to intrinsically out-of-equilibrium, active materials. In this paper, local manipulation of…
Recent work suggests that topological features of certain quantum gravity theories can be interpreted as particles, matching the known fermions and bosons of the first generation in the Standard Model. This is achieved by identifying…
The search for topological phases of matter is evolving towards strongly interacting systems, including magnets and superconductors, where exotic effects emerge from the quantum-level interplay between geometry, correlation and topology.…
Topological quantum computing is a way of allowing precise quantum computations to run on noisy and imperfect hardware. One implementation uses surface codes created by forming defects in a highly-entangled cluster state. Such a method of…
Knot theory provides a powerful tool for the understanding of topological matters in biology, chemistry, and physics. Here knot theory is introduced to describe topological phases in the quantum spin system. Exactly solvable models with…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Topological data analysis offers a robust way to extract useful information from noisy, unstructured data by identifying its underlying structure. Recently, an efficient quantum algorithm was proposed [Lloyd, Garnerone, Zanardi, Nat.…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
The topological analysis of four-dimensional (4D) image-type data is challenged by the immense size that these datasets can reach. This can render the direct application of methods, like persistent homology and convolutional neural networks…
Molecules have various computational representations, including numerical descriptors, strings, graphs, point clouds, and surfaces. Each representation method enables the application of various machine learning methodologies from linear…
Creating realistic droplet simulations and animations has long been a formidable challenge for researchers and developers due to the inherent complexity of fluid dynamics. Achieving lifelike droplet splash simulations while managing…
We describe a framework for interactive molecular dynamics in a multiuser virtual reality environment, combining rigorous cloud-mounted physical atomistic simulation with commodity virtual reality hardware, which we have made accessible to…
Topology, which originated as a mathematical discipline, nowadays advances the understanding of many branches of science and technology from elementary particle physics and cosmology to condensed matter physics. In optics, the topology of…
Living systems exhibit complex yet organized behavior on multiple spatiotemporal scales. To investigate the nature of multiscale coordination in living systems, one needs a meaningful and systematic way to quantify the complex dynamics, a…
We introduce the problem of knot-based inverse perceptual art. Given multiple target images and their corresponding viewing configurations, the objective is to find a 3D knot-based tubular structure whose appearance resembles the target…
A topological $\theta$-term in gauge theories, including quantum chromodynamics in 3+1 dimensions, gives rise to a sign problem that makes classical Monte Carlo simulations impractical. Quantum simulations are not subject to such sign…