Abstract: The invention refers to an apparatus (100) for determining properties of a substance. A providing unit (110) provides atomic descriptors that are indicative of characteristics of atoms of the substance with respect to the structure of the specific molecule. A model providing unit (120) provides a trained property model, wherein the trained property model has been trained to determine a property of the substance as output when provided with the atomic descriptors. The property model comprises a) an atomic classifier adapted to classify atoms of the substance into one or more atom classes based on the atomic descriptors and b) a regression model adapted to determine the property based on the atom classes determined for the substance. A determination unit (130) determines the property of the substance by applying the trained property model to the atomic descriptors.

Abstract: The invention refers to a method for determining a target molecule. A target property and a digital representation of a potential target molecule is provided. Then a model is utilized for determining a property of a potential target molecule. The model has been parameterized based on an explored data set and an unexplored data set. The explored data set comprises a property for a plurality of explored molecules and molecule characterizing parameter values for the plurality of explored molecules. The unexplored data set comprising characterizing parameter values for a plurality of unexplored molecules. The determined property of the potential target molecule is compared with the target property. Based on the comparison, either i) the potential target molecule is determined as the target molecule, or ii) a new potential molecule is determined and the determination of the property repeated. The determined target molecule is then provided.

Abstract: The invention refers to an apparatus (110) for predicting a technical application property for a polymer based on a digital representation of the polymer. A digital representation providing unit (111) provides a digital representation of the polymer indicative of polymer descriptors. The polymer descriptors are indicative of parameters quantifying physicochemical characteristics of subgroups of the polymer. A prediction model providing unit (112) provides a prediction model adapted to predict a technical application property of the polymer based on the digital representation, wherein the prediction model is a data-driven model parametrized such that it predicts based on the polymer descriptors indicated by the digital representation the technical application property associated with the polymer. A property determination unit (113) determines the technical application property based on the provided digital representation of the polymer and the prediction model.

Abstract: Use of a compound of formula (I) wherein R1 and R2 are selected independently from each other from C1-C10 alkyl, which may be substituted by one or more F, or wherein R1 and R2 are linked and jointly selected from C2-C3 alkanediyl forming together with the group —OPO—a five- or six-membered heterocycle which may be substituted by one or more substituents selected from F and optionally fluorinated C1-C10 alkyl, as gelling agent in an aprotic organic solvent or solvent mixture.

Abstract: Use of a compound of formula (I) wherein R1 and R2 are selected independently from each other from C1-C10 alkyl, which may be substituted by one or more F, or wherein R1 and R2 are linked and jointly selected from C2-C3 alkanediyl forming together with the group -OPO- a five- or six-membered heterocycle which may be substituted by one or more substituents selected from F and optionally fluorinated C1-C10 alkyl, as gelling agent in an aprotic organic solvent or solvent mixture.