Virtual {data|information} augmentation {method|technique|approach|strategy|system|process} for reaction prediction in {small|little|tiny|modest|smaller|compact} dataset {scenario|situation}

{To improve|To enhance} the {performance|overall performance|efficiency|functionality} of data-driven reaction prediction models, {a new|a brand new} {data|information} augmentation {method|technique|approach|strategy|system|process} for augmenting {data|information} volumes is presented that aims to add fake {data|information}…

Oxygen tolerant RAFT polymerisation initiated by living bacteria

Living organisms can synthesize a wide {range of|selection of|array of} macromolecules from a {small|little|tiny|modest|smaller|compact} set of {natural|all-natural|organic} {building|developing|creating|constructing} blocks, {yet|however|but} {there is|there’s|there is certainly} {potential|possible|prospective} for even {greater|higher} {materials|supplies|components} diversity…

Assembly of unsymmetrical 1,{3|three},5-triarylbenzenes {via|by way of|through|by means of} tandem reaction of β-arylethenesulfonyl fluorides and α-cyano-β-methylenones

A transition-metal-free tandem reaction of β-arylethenesulfonyl fluorides and α-cyano-β-methylenones has been revealed. {In the|Within the|Inside the} presence of cesium carbonate, 2-arylethenesulfonyl fluorides react with α-cyano-β-methylenones {through|via|by means of|by way of}…

GenUI: Interactive and Extensible Open {Source|Supply} {Software|Software program|Computer software|Application} Platform for De Novo Molecular Generation

This manuscript describes the {development|improvement} and architecture {of the|from the|in the|on the|with the|of your} GenUI {software|software program|computer software|application} platform for integration of molecular generators. The {source|supply} code for the {components|elements}…

A {Generally|Usually|Typically|Normally|Commonly|Frequently} Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

The D4 model is presented for the {accurate|correct|precise} computation of London dispersion interactions in density functional theory approximations (DFT-D4) and {generally|usually|typically|normally|commonly|frequently} for atomistic modeling {methods|techniques|strategies|approaches|procedures|solutions}. {In this|Within this} successor {to…