Abstract: The techniques described herein relate to computerized methods and apparatuses for predicting properties of molecules using a neural network. The neural network may include one or more layers to convert atom and bond features of an input molecule into respective atom and bond representations; a graph neural network configured to update the atom and bond representations; a molecule layer configured to convert the updated atom and bond representations into a molecule representation; and a target layer configured to predict one or more properties of the molecule based on the molecule representation. Prediction may include a regression operation to predict a single property value of the molecule, or a classification operation to predict probabilities of the molecule belonging to respective classes of a plurality of classes. The graph neural network may include a graph transformer network. The graph neural network may include a graph convolutional neural network.

Abstract: A system is provided that obtains a specification of a data processing workflow comprising a plurality of processes, wherein each process is associated with input data and output data, and each process is further linked to one or more other processes of the workflow. The system may execute one or more processes of the workflow to generate a pipeline execution record that includes, for each of the one or more processes, input data, output data, execution metadata, or some combination thereof. The system may receive a workflow query, and use the workflow query to search the pipeline execution record for one or more processes of the data processing workflow that match the workflow query; and obtain output data associated with the one or more processes of the data processing workflow that match the workflow query. The pipeline execution record and the workflow query may be represented by a graph.

Abstract: The present disclosure generally relates to emitting organic molecules, including but not limited to, pyrazoles such as 2-phenyl-2H-pyrazol-3-yl acetate, etc. In some cases, the molecules are able to emit in blue or green wavelengths. In some aspects, such molecules may be used in organic light emitting diodes. In certain embodiments, the molecules may comprise one or more bridge moieties and one or more chromophores. In some embodiments, these molecules can be used as electroluminescent media in devices requiring light emission as a function of applied voltage. Other embodiments of the disclosure are generally directed to systems and devices using such molecules, methods of using such molecules, e.g., to control the emission of light, kits involving such molecules, or the like.

Abstract: The present invention generally relates to optoelectronic compounds, including certain nitrobenzoyl compounds, for example 2-(4-nitrobenzoyl)oxazole. In certain embodiments, these compounds can be used as electrochromic media in devices requiring change of optical absorbance or transmittance as a function of applied voltage. Examples of such devices include electrochromic mirrors, windows, displays, or the like. One specific example is solar and thermal control by smart, dynamic windows for energy-efficient buildings. Other embodiments of the invention are generally directed to systems and devices using such compounds, methods of using such compounds, e.g., to control the absorbance or transmittance of light, kits involving such compounds, or the like.

Abstract: The present disclosure generally relates to optoelectronic compounds, including certain 1,2-diketones, for example, 2,3,5,6-tetrafluoro-4-[2-oxo-2-(4-oxo-3-chromenyl)acetyl]benzonitrile. In certain embodiments, these compounds can be used as electrochromic media in devices requiring change of optical absorbance or transmittance as a function of applied voltage. Examples of such devices include electrochromic mirrors, windows, displays, or the like. One specific example is solar and thermal control by smart, dynamic windows for energy-efficient buildings. Other embodiments of the disclosure are generally directed to systems and devices using such compounds, methods of using such compounds, e.g., to control the absorbance or transmittance of light, kits involving such compounds, or the like.

Abstract: The techniques described herein relate to methods and apparatus for determining a set of reactions to produce a target product. The method includes receiving the target product, executing a graph traversal thread, requesting, via the graph traversal thread, a first set of reactant predictions for the target product, executing a molecule expansion thread, determining, via the molecule expansion thread and a reactant prediction model, the first set of reactant predictions, and storing the first set of reactant predictions as at least part of the set of reactions.