相关论文: Reproducing Reaction Route Map on the Shape Space …
Efficient spatial exploration is a key aspect of search and rescue. In this paper, we present a search algorithm that generates efficient trajectories that optimize the rate at which probability mass is covered by a searcher. This should…
Precise physical descriptions of molecules can be obtained by solving the Schrodinger equation; however, these calculations are intractable and even approximations can be cumbersome. Force fields, which estimate interatomic potentials based…
Chemical reaction networks, or CRNs, are known to stably compute semilinear Boolean-valued predicates and functions, provided that all reactions are irreversible. However, this property does not hold for wet-lab implementations, as all…
The analysis of complex reaction networks is of great importance in several chemical and biochemical fields (interstellar chemistry, prebiotic chemistry, reaction mechanism, etc). In this article, we propose to simultaneously refine and…
The goal in {\em reconfiguration problems} is to compute a {\em gradual transformation} between two feasible solutions of a problem such that all intermediate solutions are also feasible. In the {\em Matching Reconfiguration Problem} (MRP),…
This paper presents new results about the optimization based generation of chemical reaction networks (CRNs) of higher deficiency. Firstly, it is shown that the graph structure of the realization containing the maximal number of reactions…
In the modeling of complex biological systems, the use of power-law models (such as S-systems and GMA systems) often provides a remarkable accuracy over several orders of magnitude in concentrations, an unusually broad range not fully…
The generator coordinate method (GCM) is an important tool of choice for modeling large-amplitude collective motion in atomic nuclei. The computational complexity of the GCM increases rapidly with the number of collective coordinates. It…
We consider density matrices which are sums of projectors on states spanning irreducible representations of the permutation group of L sites (eigenstates of permutational invariant quantum system with L sites) and construct the reduced…
A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of…
The similarity renormalization group (SRG) is based on unitary transformations that suppress off-diagonal matrix elements, forcing the hamiltonian towards a band-diagonal form. A simple SRG transformation applied to nucleon-nucleon…
We present an alternative method for reconstructing a velocity-delay map in reverberation mapping (RM) based on the pixon algorithm initially proposed for image reconstruction by Pina & Puetter (1993). The pixon algorithm allows for a…
Although consensus seems to exist about the validity of equations accounting for radiation reaction in curved space-time, their previous derivations were criticized recently as not fully satisfactory: some ambiguities were noticed in the…
We present a new tensor network algorithm for calculating the partition function of interacting quantum field theories in 2 dimensions. It is based on the Tensor Renormalization Group (TRG) protocol, adapted to operate entirely at the level…
Most of current neural network models in quantum chemistry (QC) exclude the molecular symmetry, separate the well-correlated real space (R space), and momenta space (K space) into two individuals, which lack the essential physics in…
We present a novel information-preserving Chaos Game Representation (CGR) method, also called Reverse-CGR (R-CGR), for biological sequence analysis that addresses the fundamental limitation of traditional CGR approaches - the loss of…
Constructing reduced representations of high-dimensional systems is a fundamental problem in physical chemistry. Many unsupervised machine learning methods can automatically find such low-dimensional representations. However, an often…
We propose a unified framework that allows for the full mechanistic reconstruction of chemical reaction networks (CRNs) from concentration data. The framework utilizes an integral formulation of the differential equations governing the…
We summarize our recent results on the large N renormalization group (RG) approach to matrix models for discretized two-dimensional quantum gravity. We derive exact RG equations by solving the reparametrization identities, which reduce…
A biorthonormal-block density-matrix renormalization group algorithm is proposed to accurately compute properties of large-scale non-Hermitian many-body systems, in which a renormalized-space partition of the non-Hermitian reduced density…