Related papers: Recent Developments in Methods for Identifying Rea…
Rare isotopes are most often studied through nuclear reactions. Nuclear reactions can be used to obtain detailed structure information but also in connection to astrophysics to determine specific capture rates. In order to extract the…
A reaction-coordinate--resolved information-theoretic analysis of chemical reactivity is developed using mutual information and partial information decomposition (PID). Along an intrinsic reaction coordinate (IRC), a local empirical…
The primary emphasis of this work on kinetics is to illustrate the a posteriori approach to applications, where focus on data leads to novel outcomes, rather than the a priori tendencies of applied analysis which imposes constructs on the…
In modern advanced emergency management systems many solutions for decision support have been provided as attempts to support humans to take important decisions for the critical situations recovery. The critical situation detection is a…
Reactions are an important tool to study nuclear structure and for extracting reactions relevant for astrophysics. In this paper we focus on deuteron induced reactions which can provide information on neutron shell evolution as well as…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
In molecular communications, the direct detection of signaling molecules may be challenging due to a lack of suitable sensors and interference in the environment. Motivated by research in molecular biology, we investigate an indirect…
Effective dynamics using conditional expectation was proposed in [F. Legoll and T. Leli\`evre, Nonlinearity, 2010] to approximate the essential dynamics of high-dimensional diffusion processes along a given reaction coordinate. The…
We consider complex dynamical systems showing metastable behavior but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective…
Compound-nuclear processes play an important role for nuclear physics applications and are crucial for our understanding of the nuclear many-body problem. Despite intensive interest in this area, some of the available theoretical…
Reaction-diffusion models have been used over decades to study biological systems. In this context, evolution equations for probability distribution functions and the associated stochastic differential equations have nowadays become…
Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has been suggested that the use of the committor, which provides a…
In this study, we propose a Kernel-PCA model designed to capture structure-function relationships in a protein. This model also enables ranking of reaction coordinates according to their impact on protein properties. By leveraging machine…
Activated processes from chemical reactions up to conformational transitions of large biomolecules are hampered by barriers which are overcome only by the input of some free energy of activation. Hence, the characteristic and…
With advances in data-driven machine learning research, a wide variety of prediction models have been proposed to capture spatio-temporal features for the analysis of video streams. Recognising actions and detecting action transitions…
A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias…
This report reviews methods of pattern recognition and event reconstruction used in modern high energy physics experiments. After a brief introduction into general concepts of particle detectors and statistical evaluation, different…
The control of chemical reactions is a recurring theme in physics and chemistry. Traditionally, chemical reactions have been investigated by tuning thermodynamic parameters, such as temperature or pressure. More recently, physical methods…
The paper has two goals: It presents basic ideas, notions, and methods for reduction of reaction kinetics models: quasi-steady-state, quasi-equilibrium, slow invariant manifolds, and limiting steps. It describes briefly the current state of…