A property display device includes: a search content acquirer that acquires search variables and search data; a property value acquirer that acquires property values of a compound corresponding to the search data; a priority setter that sets a priority of the search variables; a display format determiner that determines a display format of the property of the compound by assigning search variables of high priority to coordinate axes A1 and A2 of color maps Ma and assigning search variables of lower priority than the search variables of high priority to array direction axes A3 and A4 of a first array map Mb1; and an image processor that generates at least one first array map Mb1 as a single image on the basis of the search data, the property values, and the display format.

Computer-based methods that permit two or more users to perform simultaneous edits on a digitally encoded molecular structure. The methods use properties of conflict-free replicated data types (CRDT's) and causal trees to provide a distributed system which can manage the life-cycle of virtual molecular structures; including simultaneous editing, versioning, and provenance. Applications of the technology include, but are not limited to: simultaneous computer aided design of molecules in 2D or 3D in which users may be distributed across multiple computers and in which the need for computer time synchronization (offline or online editing) is obviated; version control and provenance tracking of a virtual molecule; and other types of data used in computer aided molecular design activities.

A system and method for extrapolating a set of specific representational identifiers that are represented or covered by a generic representational identifier found in a target document. Queries are constructed and performed on a corpus of source documents in which members of the extrapolated set of specific representational identifiers are compared to a database of representational data. By matching representational data in this way, any overlap between the generic representational data and specific instances of the generic representational identifier within the source documents is determined. In a more specific implementation, the system and method reduces the scope of the generic representational identifier such that the reduced scope generic representational identifier encompasses only novel specific representational identifiers.

A synthesis machine for preparation of a targeted inorganic material for recommended synthesis by a computer program that determines optimal solid-state methods for synthesis of an inorganic material. The computational method involves inputting a target inorganic material, querying structural data and thermodynamic data for the target inorganic material, enumerating possible synthetic reactions to construct a synthetic reaction database with a viable subset of the possible synthetic methods. The routine generates a nucleation metric and competition metric that are combined to provide recommended synthetic methods. The output for each of the recommended syntheses are input into a robotic synthesis machine where the delivery of reactants, reaction conditions, and analysis of extent of reaction, and product quality is controlled by a processor.

A synthesis machine for preparation of a targeted inorganic material for recommended synthesis by a computer program that determines optimal solid-state methods for synthesis of an inorganic material. The computational method involves inputting a target inorganic material, querying structural data and thermodynamic data for the target inorganic material, enumerating possible synthetic reactions to construct a synthetic reaction database with a viable subset of the possible synthetic methods. The routine generates a nucleation metric and competition metric that are combined to provide recommended synthetic methods. The output for each of the recommended syntheses are input into a robotic synthesis machine where the delivery of reactants, reaction conditions, and analysis of extent of reaction, and product quality is controlled by a processor.

A computer implemented method for determining performance properties of an oil-containing product for cosmetics, the oil-containing product for cosmetics comprising different oils forming a mixture, the method comprising the steps of: providing to a processing device via an input channel o performance properties for each of the different oils o a measure for the ratio of the different oils in the mixture, o a data driven model and/or a rigorous model determining with a processing device determined performance properties of the oil-containing product for cosmetics comprising the mixture, based on o the data driven model o the performance properties for each of the different oils o the measure for the ratio of the different oils in the mixture, providing via an output channel o the determined performance properties of the oil-containing product for personal care and/or o the measure for the ratio of the different oils in the mixture and/or o a formulation of the mixture, and or o a formulation of the oil-containing product for personal care.

A computer implemented method for determining performance properties of an oil-containing product for cosmetics, the oil-containing product for cosmetics comprising different oils forming a mixture, the method comprising the steps of: providing to a processing device via an input channel o performance properties for each of the different oils o a measure for the ratio of the different oils in the mixture, o a data driven model and/or a rigorous model determining with a processing device determined performance properties of the oil-containing product for cosmetics comprising the mixture, based on o the data driven model o the performance properties for each of the different oils o the measure for the ratio of the different oils in the mixture, providing via an output channel o the determined performance properties of the oil-containing product for personal care and/or o the measure for the ratio of the different oils in the mixture and/or o a formulation of the mixture, and or o a formulation of the oil-containing product for personal care.

A structure model includes a first encoder that converts a compound structure representation to a real number vector and a first decoder that estimates the compound structure representation from the real number vector resulting from the conversion by the first encoder. A structure-property relationship model includes a second encoder that converts, to a real number vector, an extended vector including, as components, the real number vector generated by the first encoder and a target value vector including target values of one or more physical property values and a second decoder that estimates the extended vector from the real number vector generated by the second encoder.

A structure model includes a first encoder that converts a compound structure representation to a real number vector and a first decoder that estimates the compound structure representation from the real number vector resulting from the conversion by the first encoder. A structure-property relationship model includes a second encoder that converts, to a real number vector, an extended vector including, as components, the real number vector generated by the first encoder and a target value vector including target values of one or more physical property values and a second decoder that estimates the extended vector from the real number vector generated by the second encoder.

A method includes generating a graph of a chemical compound based on at least one of an order-dependent representation of the chemical compound and a molecular graph representation of the chemical compound, encoding the graph based on an adjacency matrix of a graph convolutional neural network (GCN), an activation function of the GCN, and one or more weights of the GCN to generate a latent vector representation of the chemical compound, and decoding the latent vector representation based on a plurality of hidden states of a neural network (NN) to generate a reproduced order-dependent representation of the chemical compound.