Abstract: Embodiments for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound by a processor. Target compound data of a target compound a user intends to synthesize may be received. A preference score for one or more chemical reaction pathways to the target compound may be calculated based on one or more chemical reactions. One or more preferred chemical reaction pathways to the targeted compound may be determined using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.

Abstract: Techniques facilitating iterative widening search for designing chemical compounds are provided. A computer-implemented method can comprise receiving, by a system operatively coupled to a processor, an indication of a constrained structure portion of a chemical compound and a first unconstrained structure portion of the chemical compound. The method can also comprise determining, by the system, a second unconstrained structure portion for the chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion.

Abstract: Embodiments for optimizing seating space in a group seating arrangement by a processor. One or more seating preferences and constraints from a user may be received. An optimized seating arrangement in the group seating arrangement, having one or more adjustable seats, may be determined according to the one or more seating preferences and constraints. A user is enabled to select the optimized seating arrangement via a graphical user interface (GUI) such that the one or more adjustable seats in the group seating arrangement are dynamically adjusted according to the optimized seating arrangement and user selection.

Abstract: Techniques facilitating iterative widening search for designing chemical compounds are provided. A computer-implemented method can comprise receiving, by a system operatively coupled to a processor, an indication of a constrained structure portion of a chemical compound and a first unconstrained structure portion of the chemical compound. The method can also comprise determining, by the system, a second unconstrained structure portion for the chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion.

Abstract: A method and system for generating a map identifying the size and location of anomalous crop health patterns of a geographic area. Predictive crop health forecasting based historical crop health images generates expected crop health images. Statistical parametric mapping is used to model differences in the expected crop health images and current crop health images to generate a statistical parametric map. Regions of anomalous crop health based on the modeled differences are identified in the statistical parametric map. The number of the identified anomalous crop health regions and the size of each of the identified anomalous crop health regions are determined. The statistical significance of the size and number of the anomalous crop health regions relative to the expected crop health is quantified. A map of anomalous crop health patterns delineates the anomalous crop health regions and the statistical significance of the size and number of anomalous crop health regions.

Abstract: A system and method for reaction rules database correction. The method includes receiving a user-input correction to a first reaction rule in a reaction rules database, and locating a second reaction rule in the reaction rules database that is similar to the first reaction rule. The method also includes calculating a correctness score for the second reaction rule, and determining that the correctness score for the second reaction rule is below a threshold correctness score. Additionally, the method includes presenting, in response to the determining that the correctness score for the second reaction rule is below the threshold correctness score, the second reaction rule to a user, receiving a user-input correction to the second reaction rule, and updating the reaction rules database to include the user-input correction to the second reaction rule.

Abstract: Embodiments for automatic feature learning for predictive modelling in a computing environment by a processor. A first table and a second table are joined based on an edge between the first table and the second table defined by an entity graph thereby creating a resulting joined table that is connected by a column of data. The resulting joined table is used as an input into one or more neural network operations that transform the resulting joined table to one or more features to predict a target variable.

Abstract: Techniques facilitating iterative widening search for designing chemical compounds are provided. A computer-implemented method can comprise receiving, by a system operatively coupled to a processor, an indication of a constrained structure portion of a chemical compound and a first unconstrained structure portion of the chemical compound. The method can also comprise determining, by the system, a second unconstrained structure portion for the chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion.

Abstract: Techniques facilitating iterative widening search for designing chemical compounds are provided. A computer-implemented method can comprise receiving, by a system operatively coupled to a processor, an indication of a constrained structure portion of a chemical compound and a first unconstrained structure portion of the chemical compound. The method can also comprise determining, by the system, a second unconstrained structure portion for the chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion.

Abstract: Techniques for efficient retrosynthesis analysis are provided. A computer-implemented method for determining whether a target compound can be synthesized using known pathways for similar compounds includes receiving, by a processor, target compound data including a target compound. The method further includes obtaining, by the processor, a similar compound to the target compound, along with a reaction rule for synthesizing the similar compound. The method further includes applying, by the processor, the reaction rule to the target compound to generate a set of precursors. The method further includes generating, by the processor, a notification based on the set of precursors.

Abstract: A method is provided for determining at least one candidate reactant. One embodiment of this method includes the following steps: forming by a computer processor a graph of known reactants and known products, the graph comprising links between the known reactants and their known products, receiving by a computer processor the target compound, determining by a computer processor whether the graph includes the target compound and adding the target compound to the graph if the target compound was not previously included, forming by a computer processor a matrix representing at least a portion of the known reactants, a portion of the known products and the target compound, providing a matrix value of the graph by a computer processor for one or more candidate reactants and determining by a computer processor at least one link in the graph between the target compound and the candidate reactant based on matrix values.