We calculate correlation functions of exactly-solvable one-dimensional flat-band models by utilizing the "molecular-orbital" representation. The considered in this paper have a gapped ground state with being fully occupied, even presence interaction. In class models, space spanned "molecular-orbitals" is co-space that flat bands. Thanks to property, are calculated using information molecular-or...

Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of approaches that are of substantial interest for chemistry. This method can be defined as indirect molecular design by the iterative sampling of the chemical compounds space to optimize a certain property and thus indirectly design the molecular structure having this property. However, modeling the interactions...

The terms product synthesis and design designate problems involving identification and selection of compounds or mixtures that are capable of performing certain tasks or possess certain physical properties. Since the properties of the compound or mixture dictate whether or not the design is useful, the basis for solution approaches in this area should be based on the properties themselves. Howe...

Introducing molecular scale defects into semiaromatic polyamides by high-temperature melt compounding with aliphatic provides a simple means of tailoring the balance microstructural order and disorder in these materials achieving unusual property profiles.

The prosperity of computer vision (CV) and natural language procession (NLP) has spurred the development deep learning in many other domains. advancement machine provides us with an alternative option besides computationally expensive density functional theories (DFT). Kernel method graph neural networks have been widely studied as two mainstream methods for property prediction. promising achie...