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: In order to provide a more reliable process for target temporal odour producing fragrance products, a computer-implemented method (100) is provided for generating a recipe profile of a fragrance product having a target temporal odour profile, wherein the fragrance product comprises a fragrance composition with one or a plurality of fragrance ingredient(s), the computer-implemente d method comprising the steps of: a) providing (110) the target temporal odour profile, wherein the target temporal odour profile comprises a time-dependent fractural amount of a plurality of odour families over a predetermined period of time, which is indicative of a desired evaporation behaviour of each odour family in the fragrance composition; b) providing (120), for each odour family, one or more fragrance ingredients having olfactive contributions matching the respective odour family; c) selecting (130) at least one ingredient from each odour family to form one or more recipes of the fragrance product, wherein each recipe compr

Abstract: The disclosure concerns a computer-implemented method for monitoring and/or controlling a chemical and/or biological production process of an output product, wherein the output product is produced from one or more input product(s), the method comprising the steps of: providing spectral measurement data associated with characteristics of the input product and/or the output product, determining at least one performance indicator based on the spectral measurement data using a data-driven model, wherein the data-driven model is parameterized according to historical data comprising spectral measurement data associated with characteristics of the input product and/or the output product, wherein the performance indicator is a validation indicator indicating that spectral measurement data lies in a valid range, providing the performance indicator for monitoring and/or controlling the chemical and/or biological production process of the output product.

Abstract: The present invention relates to a computer-implemented for quality assessment of aroma molecules using single-molecule olfactory predictions comprising (i) receiving input data, preferably via an input unit (10), of at least one set of odorant descriptions (A) obtained by olfactory prediction of an aroma molecule and a second set of odorant descriptions (B) obtained by human olfactory evaluation (ii) comparing the received set of odorant descriptions (A) obtained by olfactory prediction of the aroma molecule to the second set of odorant descriptions (B) obtained by olfactory prediction of the same aroma molecule (iii) determining quality of aroma molecule based on the discrepancy between the at least one set of odorant descriptions (A) obtained by olfactory prediction of the aroma molecule and the second set of odorant descriptions (B) obtained by human olfactory evaluation via a processing unit (20a) (iv) providing, preferably via an output unit (30), quality assessment results of the aroma molecule.

Abstract: The present invention relates to a method for generating or predicting temporal evaporation profiles of a fragrance product comprising a plurality of fragrance ingredients by determining the composition of the gas phase and/or condensed phase of the composition over time via quantum chemical calculations and displaying the temporal fragrance ingredient profile and/or the temporal odour families profile and/or any other temporal performance criteria profile (e.g. boost-retention) in order to visualize the temporal performance and olfactive perception of the fragrance product, a device for generating or predicting temporal evaporation profiles, computer program element controlling such a device and a computer readable medium having stored said computer program element.