相关论文: Predicting reaction coordinates in energy landscap…
The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
In polydisperse systems, describing the structure and any structural order parameter (SOP) is not trivial as it varies with the number of species we use to describe the system, M . Depending on the degree of polydispersity, there is an…
Rapid developments in advanced sensing and imaging have significantly enhanced information visibility, opening opportunities for predictive modeling of complex dynamic systems. However, sensing signals acquired from such complex systems are…
Premature convergence in particle swarm optimization (PSO) algorithm usually leads to gaining local optimum and preventing from surveying those regions of solution space which have optimal points in. In this paper, by applying special…
Cooperative multi-agent systems require robust mechanisms for credit assignment under uncertainty. Here we introduce a variational framework, termed the Game-Theoretic Free Energy Principle (GT-FEP), that models coalition formation through…
This paper proposes an image-based robot motion planning method using a one-step diffusion model. While the diffusion model allows for high-quality motion generation, its computational cost is too expensive to control a robot in real time.…
Mobile ad-hoc networks demand routing algorithms able to adapt to network topologies subject to constant change. Moreover, with the advent of the Internet-of-Things (IoT), network nodes tend not only to show increased mobility, but also…
We determine the correlation energy of BN, SiO$_2$ and ice polymorphs employing a recently developed RPAx (random phase approximation with exchange) approach. The RPAx provides larger and more accurate polarizabilities as compared to the…
The reversible reactions like A+B <-> C in the many-component diffusive system affect the diffusive properties of the constituents. The effective conjugation of irreversible processes of different dimensionality takes place due to the…
Cells and organisms follow aligned structures in their environment, a process that can generate persistent migration paths. Kinetic transport equations are a popular modelling tool for describing biological movements at the mesoscopic…
Multilevel Monte Carlo simulations of a BSCCO system are carried out including both Josephson as well as electromagnetic couplings for a range of anisotropies. A first order melting transition of the flux lattice is seen on increasing the…
We develop a framework describing the dynamics and thermodynamics of open non-ideal reaction-diffusion systems, which embodies Flory-Huggins theories of mixtures and chemical reaction network theories. Our theory elucidates the mechanisms…
Spectral densities encode essential information about system-environment interactions in open-quantum systems, playing a pivotal role in shaping the system's dynamics. In this work, we leverage machine learning techniques to reconstruct key…
Adaptive multilevel splitting algorithms have been introduced rather recently for estimating tail distributions in a fast and efficient way. In particular, they can be used for computing the so-called reactive trajectories corresponding to…
The provision of accurate methods for predicting the climate response to anthropogenic and natural forcings is a key contemporary scientific challenge. Using a simplified and efficient open-source general circulation model of the atmosphere…
Active systems, which are driven out of equilibrium by local non-conservative forces, can adopt unique behaviors and configurations. An important challenge in the design of novel materials which utilize such properties is to precisely…
Dynamical system models of complex biochemical reaction networks are usually high-dimensional, nonlinear, and contain many unknown parameters. In some cases the reaction network structure dictates that positive equilibria must be unique for…
Moment dynamics in stochastic chemical kinetics often involve an infinite chain of coupled equations, where lower-order moments depend on higher-order ones, making them analytically intractable. Moment bounding via semidefinite programming…
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…