Overproduce and select, or Determine Optimal Molecular Descriptor Subset via Configuration Space Optimization? Application to the Prediction of Ecotoxicological Endpoints.
Sign Up to like & getrecommendations! Published in 2023 at "Molecular informatics"
DOI: 10.1002/minf.202200227
Abstract: Predicting the likely biological activity (or property) of compounds is a fundamental and challenging task in the drug discovery process. Current computational methodologies aim to improve their predictive accuracies by using deep learning (DL) approaches.… read more here.
Keywords: overproduce select; optimization; descriptor; configuration space ... See more keywords
Configuration Space of Geometric Objects
Sign Up to like & getrecommendations! Published in 2018 at "Cybernetics and Systems Analysis"
DOI: 10.1007/s10559-018-0073-5
Abstract: The concept of configuration space of geometric objects is introduced. Its generalized variables are metric parameters of the spatial form and parameters of the location of objects. The properties of configuration spaces of complex geometric… read more here.
Keywords: configuration space; geometric objects; space geometric; configuration ... See more keywords
Path Integrals in a Multiply-Connected Configuration Space (50 Years After)
Sign Up to like & getrecommendations! Published in 2021 at "Foundations of Physics"
DOI: 10.1007/s10701-021-00497-y
Abstract: The proposal made 50 years ago by Schulman (1968), Laidlaw & Morette-DeWitt (1971) and Dowker (1972) to decompose the propagator according to the homotopy classes of paths was a major breakthrough: it showed how Feynman… read more here.
Keywords: configuration; integrals multiply; configuration space; multiply connected ... See more keywords
A Kähler structure for the $$\text {PU}(2, 1)$$ configuration space of four points in $$S^3$$
Sign Up to like & getrecommendations! Published in 2021 at "Geometriae Dedicata"
DOI: 10.1007/s10711-021-00630-1
Abstract: We show that an open subset $${\mathfrak {F}}_4''$$ of the $$\mathrm{PU}(2,1)$$ configuration space of four points in $$S^3$$ is in bijection with an open subset of $${\mathfrak {H}}^{\star }\times {\mathbb {R}}_{>0}$$ , where $${\mathfrak {H}}^\star… read more here.
Keywords: space four; four points; structure; configuration space ... See more keywords
Hamiltonian chaos and differential geometry of configuration space–time
Sign Up to like & getrecommendations! Published in 2021 at "Physica D: Nonlinear Phenomena"
DOI: 10.1016/j.physd.2021.132909
Abstract: Abstract This paper tackles Hamiltonian chaos by means of elementary tools of Riemannian geometry. More precisely, a Hamiltonian flow is identified with a geodesic flow on configuration space–time endowed with a suitable metric due to… read more here.
Keywords: chaos; configuration space; space time; geometry ... See more keywords
Topological kinematics of origami metamaterials
Sign Up to like & getrecommendations! Published in 2018 at "Nature Physics"
DOI: 10.1038/s41567-018-0150-8
Abstract: A variety of electronic phases in solid-state systems can be understood by abstracting away microscopic details and refocusing on how Fermi surface topology interacts with band structure to define available electron states1. In fact, topological… read more here.
Keywords: configuration space; topology; kinematics; topological kinematics ... See more keywords
On the distance between A and B in molecular configuration space
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Simulation"
DOI: 10.1080/08927022.2020.1761548
Abstract: ABSTRACT In this brief review, we discuss the question of calculating the distance between different molecular configurations. We focus on the theoretical basis of different existing methods for this problem, including ones which are more… read more here.
Keywords: configuration space; distance; distance molecular; molecular configuration ... See more keywords
Topology of configuration space of the mean-field ϕ^{4} model by Morse theory.
Sign Up to like & getrecommendations! Published in 2019 at "Physical review. E"
DOI: 10.1103/physreve.100.012124
Abstract: In this paper we present the study of the topology of the equipotential hypersurfaces of configuration space of the mean-field ϕ^{4} model with a Z_{2} symmetry. Our purpose is discovering, if any, the relation between… read more here.
Keywords: configuration space; topology; space mean; mean field ... See more keywords
Controlling the configuration space topology of mechanical structures.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.106.055002
Abstract: Linkages are mechanical devices constructed from rigid bars and freely rotating joints studied both for their utility in engineering and as mathematical idealizations in a number of physical systems. Recently, there has been a resurgence… read more here.
Keywords: topology; controlling configuration; space topology; configuration space ... See more keywords
Invariant Configuration-Space Bubbles for Revolute Serial-Chain Robots
Sign Up to like & getrecommendations! Published in 2023 at "IEEE Control Systems Letters"
DOI: 10.1109/lcsys.2022.3224685
Abstract: This letter adapts the invariant-set motion planner (ISMP) for robot motion planning. We derive control invariant subsets of configuration-space bubbles lifted into the state-space. The resulting sets guarantee collision avoidance since they are both constraint… read more here.
Keywords: invariant configuration; space; control; control invariant ... See more keywords
Algorithm for Determining the Types of Inverse Kinematics Solutions for Sequential Planar Robots and Their Representation in the Configuration Space
Sign Up to like & getrecommendations! Published in 2022 at "Algorithms"
DOI: 10.3390/a15120469
Abstract: The work defines in a new way the different types of solutions of the inverse kinematics (IK) problem for planar robots with a serial topology and presents an algorithm for solving it. The developed algorithm… read more here.
Keywords: kinematics; inverse kinematics; planar robots; configuration space ... See more keywords