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Theoretical Study of Weakly-Bound Triatomic Systems with Discrete Variable Representation
AbstractDiscrete variable represenation for systems with nonzero total angular momentum is developed that allows the time needed to solve the quantum...
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On Discrete Groups of Euclidean Isometries: Representation Theory, Harmonic Analysis and Splitting Properties
We study structural properties and the harmonic analysis of discrete subgroups of the Euclidean group. In particular, we 1. obtain an efficient...
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Persistent Dirac for molecular representation
Molecular representations are of fundamental importance for the modeling and analysing molecular systems. The successes in drug design and materials...
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Generation of 3D molecules in pockets via a language model
Generative models for molecules based on sequential line notation (for example, the simplified molecular-input line-entry system) or graph...
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Discrete Variable Representation in Studying Few-Body Quantum Systems with Nonzero Angular Momentum
AbstractSolving a quantum few-body problem with weak interaction is a complicated task. A procedure for discrete variable representation is developed...
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Topology-enhanced molecular graph representation for anti-breast cancer drug selection
BackgroundBreast cancer is currently one of the cancers with a higher mortality rate in the world. The biological research on anti-breast cancer...
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Linearized Boltzmann Collision Operator: I. Polyatomic Molecules Modeled by a Discrete Internal Energy Variable and Multicomponent Mixtures
The linearized Boltzmann collision operator appears in many important applications of the Boltzmann equation. Therefore, knowing its main properties...
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Discrete gradients in short-range molecular dynamics simulations
Discrete gradients (DG) or more exactly discrete gradient methods are time integration schemes that are custom-built to preserve first integrals or...
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Molecules
In these short notes we encounter first the conceptually simplest molecule, the H2+ ion, i.e. a single electron rotating about two nuclear centers,...
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Designing molecules with autoencoder networks
Autoencoders are versatile tools in molecular informatics. These unsupervised neural networks serve diverse tasks such as data-driven molecular...
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Multi-step FRET systems based on discrete supramolecular assemblies
Fluorescence resonance energy transfer (FRET) from the excited state of the donor to the ground state of the acceptor is one of the most important...
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New Smart Optimal Transition Molecules Structure Approach from Discrete to Continuous Based on Three-Dimensional Analysis Method
To understand the relationship between a molecule’s function and its three-dimensional structure, researchers have been studying the evolution and...
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Functional, Discrete, Nanoscale Supramolecular Assemblies
The last decade has witnessed an unprecedented pursuit of discrete, nanoscale supramolecular aggregates, built by modern methods of self-assembly...
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Constructive Machine Learning and Hierarchical Multi-label Classification for Molecules Design
Constructive Machine Learning (CML) is a research field that uses algorithms to generate new instances, similar but not identical to existing ones....
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Simulation of Highly Sensitive Multi-Core-Satellite Plasmonic Structures for Detection of Gastric Cancer Agent MicroRNA-21 Using Modified Discrete Dipole Approximation
Using the modified discrete dipole approximation (DDA) method, the absorption spectrum of the multi-core-satellite structures (which are formed by...
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Mathematical Models of Diffraction Problems Based on the Discrete Source Method
AbstractThe discrete sources method emerged in the 1980s as an alternative to the method of integral equations has become an effective tool for...
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Graph Neural Networks for Molecules
Graph neural networks (GNNs)Graph Neural Network (GNN), which are capable of learning representations from graphical data, are naturally suitable for...
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Towards efficient image-based representation of tabular data
Convolutional neural networks (CNNs) have been widely used in image classification tasks and have achieved remarkable results compared with...
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Brown’s Representation Theorem
In this chapter, we observe that every fuzzy lattice is isomorphic to a simple texture and vice versa. Let U be a domain of discourse. The family of...
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Attosecond Interferometry Involving Discrete States
AbstractIn the paper we theoretically investigate the features of RABBITT (Reconstruction of Attosecond Beating By Interference of Two-photon...
