Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy tensorial quantities exists. Here we formulate a scalable equivariant model based local atomic environment descriptors. We apply it series molecules and show that accurate predictions can be achieved comprehensive...

Continuing in our researches on the syntheses, reactivity, pharmacological/biological activities of heterocyclic compounds containing one or more nitrogen atoms we have examined some chemico-physical properties (1H and 13C NMR, electrochemical behavior, ESR) three series 2-aryl-5(or 6)-nitrobenzimidazoles (1–3) variously substituted 2-aryl ring. The behavior nitro group benzimidazole ring has b...

The proof of concept of a continuously sensing affinity device based on the glucose-dependent viscosity of a sensitive solution containing dextran and Concanavalin A has been successfully demonstrated. The biosensor incorporates a piezoelectric diaphragm and a flow-resisting microchannel for viscosity detection, and a free-standing Anodic Alumina Oxide (AAO) porous nano-membrane as glucose sele...

A CE method for investigating the chemico-physical characteristics of the active components of low molecular weight in Gastrodia elata Bl. is described. First, the dissociation constants of five active components were determined based on the relation between the effective mobility of the solutes and the buffer pH value. Second, an equation that describes the relation of the migration time and t...

Contact map, which is important to understand and reconstruct protein's three-dimensional (3D) structure, may be helpful to solve the protein's 3D structure. This paper presents a novel approach to predict the contact map using Radial Basis Function Neural Network (RBFNN) optimised by Conformational Energy Function (CEF) based on chemico-physical knowledge of amino acids. Finally, the results a...

This work is aimed at developing suitable nano-sized ceramic inks (nano-inks) for the ink-jet printing four-colour process. Nano-inks of different pigment composition were prepared with various solid loadings, and their chemico-physical properties, relevant for the ink-jet application, were measured. Moreover, penetration kinetics of the inks through different unfired ceramic tile bodies was ex...

This paper reviews current approaches to the enhancement of bone regeneration at the interface with implant devices, by immobilization of biomolecules to titanium surfaces. In particular, techniques based on surface linking of peptides or extracellular matrix (ECM) proteins are reviewed, trying to describe surface modification approaches and to present results of chemico-physical and biological...