Related papers: Topological methods for searching barriers and rea…
We propose a systematic methodology to identify the topological phase transition through a self-supervised machine learning model, which is trained to correlate system parameters to the non-local observables in time-of-flight experiments of…
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…
The development of mechanistic models of biological systems is a central part of Systems Biology. One major task in developing these models is the inference of the correct model parameters. Due to the size of most realistic models and their…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Spectral methods of moments provide a powerful tool for learning the parameters of latent variable models. Despite their theoretical appeal, the applicability of these methods to real data is still limited due to a lack of robustness to…
In this paper, we propose a numerical investigation of topological interactions in flocking dynamics. Starting from a microscopic description of the phenomena, mesoscopic and macroscopic models have been previously derived under specific…
The efficiency of path sampling simulations can be improved considerably using the approach of path swapping. For this purpose, we have devised a new algorithmic procedure based on the transition interface sampling technique. In the same…
We elaborate and validate a generalization of the renowned transition-path-sampling algorithm for a paradigmatic model of active particles, namely the Run-and-Tumble particles. Notwithstanding the non-equilibrium character of these…
Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…
Simulations of the operation of fields of borehole heat exchangers involve a wide spectrum of time scales, and hourly simulations for decades are required for the evaluation of the heat transfer in the subsurface due to these systems. Most…
A variety of natural phenomena comprises a huge number of competing reactions and short-lived intermediates. Any study of such processes requires the discovery and accurate modeling of their underlying reaction network. However, this task…
The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…
This article is concerned with the mathematical analysis of a family of adaptive importance sampling algorithms applied to diffusion processes. These methods, referred to as Adaptive Biasing Potential methods, are designed to efficiently…
We present an algorithm to express Wilson lines that are defined on piecewise linear paths in function of their individual segments, reducing the number of diagrams needed to be calculated. The important step lies in the observation that…
Trajectory prediction in a cluttered environment is key to many important robotics tasks such as autonomous navigation. However, there are an infinite number of possible trajectories to consider. To simplify the space of trajectories under…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
The quest for efficient sorting is ongoing, and we will explore a graph-based stable sorting strategy, in particular employing comparison graphs. We use the topological sort to map the comparison graph to a linear domain, and we can…
High-speed multi-agent autonomous racing demands robust spatiotemporal planning and precise control under strict computational limits. Current methods often oversimplify interactions or abandon strict kinematic constraints. We resolve this…
The replica exchange method is a powerful tool for overcoming slow relaxation in molecular simulations, but its efficiency depends strongly on the choice of the number and interval of replicas and their exchange probabilities. Here, we…
The investigation of the Hamiltonian dynamical counterpart of phase transitions, combined with the Riemannian geometrization of Hamiltonian dynamics, has led to a preliminary formulation of a differential-topological theory of phase…