A system and method for automated retrosynthesis which can reliably identify valid and practical precursors and reaction pathways. The methodology involves a k-beam recursive process wherein at each stage of recursion, retrosynthesis is performed using a library of molecule disconnection rules to identify possible precursor sets, validation of the top k precursor sets is performed using a transformer-based forward reaction prediction scoring system, the best candidate of the top k precursor sets is selected, and a database is searched to determine whether the precursors are commercially available. The recursion process is repeated until a valid chain of chemical reactions is found wherein all precursors necessary to synthesize the target molecule are found to be commercially available.

The invention is notably directed to a computer-implemented method for normalizing medical images, e.g., whole slide images. This method includes steps performed for each image of a first subset of images of a dataset. Actual quantities are estimated for each image, including actual stain vectors and, possibly, robust maximum stain concentrations (typically hematoxylin and eosin stain vectors and concentrations). The actual quantities estimated are assessed by comparing them to reference data based on reference quantities estimated for one or more images of a second subset of images of the dataset, where the second subset of images differ from the first subset of images. The reference quantities include reference stain vectors. For each image, either the actual quantities or the reference quantities for the dataset are selected as effective quantities, based on an outcome of the previous assessment of the actual quantities. Each image is then normalized.

A system and method for accelerating the calculations of free energy differences by automating FEP-path-decision-making and replacing the standard series of alchemical interpolations typically created by molecular dynamic (MD) simulations with voxelated interpolated states. A novel machine learning approach comprising a restricted variational autoencoder (ResVAE) is used which can reduce the computational-cost associated with interpolations by restricting the dimensions of a molecular latent space. The ResVAE generates a model based on flow-based transformations of a 3D-VAE latent point that is trained to maximize the log-likelihood of MD samples which enables the model to compute transformations more efficiently between molecules and also handle deletions of atoms more efficiently during iterative FEP calculation steps.

The present disclosure provides methods of making and methods of using IL-18 mimic polypeptides for use in therapeutic and non-therapeutic applications. The synthetic IL-18 mimics an increase IL-18R signaling activity even in the presence of an inhibitory molecule such as IL-18BP.

A method of performing oilfield operations at a wellsite is disclosed. The wellsite is positioned about a subterranean formation having multiple wellbores therethrough and a fracture network therein. The fracture network includes natural fractures. The method involves generating fracture parameters including a hydraulic fracture network of a fracture grid for each of the multiple wellbores based on wellsite data including microseismic events and a mechanical earth model, generating reservoir parameters including an updated mechanical earth model of a reservoir grid based on the wellsite data and the fracture parameters, generating integrated wellsite parameters including an integrated earth model by integrating the fracture parameters from the multiple wellbores with the reservoir parameters, and performing production operations at the multiple wellbores based on the integrated wellsite parameters.

Methods, systems, and apparatuses for modifying plant operating conditions for production of a product based on composition measurements associated with a distillation column. A control device may receive one or more composition measurements from a composition measurement device. The measurements may be associated with a distillation column of the plant. Based on the measurements, the control device may determine control instructions, e.g., using a history of control instructions. The plant may, based on the control decisions, interpret and implement the instructions. For example, the fuel flow to a burner or flow rate of a nozzle may be modified.

Methods, systems, and apparatuses for modifying plant operating conditions for production of a product based on composition measurements associated with a distillation column. A control device may receive one or more composition measurements from a composition measurement device. The measurements may be associated with a distillation column of the plant. Based on the measurements, the control device may determine control instructions, e.g., using a history of control instructions. The plant may, based on the control decisions, interpret and implement the instructions. For example, the fuel flow to a burner or flow rate of a nozzle may be modified.

Embodiments include methods of identifying a personalized cardiovascular device based on patient-specific geometrical information, the method comprising acquiring a geometric model of at least a portion of a patient's vascular system; obtaining one or more geometric quantities of one or more blood vessels of the geometric model of the patient's vascular system; determining the presence or absence of a pathology characteristic at a location in the geometric model of the patient's vascular system; generating an objective function defined by a plurality of device variables and a plurality of hemodynamic and solid mechanics characteristics; and optimizing the objective function using computational fluid dynamics and structural mechanics analysis to identify a plurality of device variables that result in desired hemodynamic and solid mechanics characteristics.

The application relates to a computer-implemented method for creating a model of a bioreactionfermentation process or whole-cell catalysis processwith an organism on the basis of measured data.

The present disclosure provides methods of making and methods of using IL-18 mimic polypeptides for use in therapeutic and non-therapeutic applications. The synthetic IL-18 mimics an increase IL-18R signaling activity even in the presence of an inhibitory molecule such as IL-18BP.