Abstract: A system, apparatus, and/or method is disclosed for determining a value of a property of a considered chemical composition. An identity of a sample chemical composition may be received. A sample chemical composition may comprise ingredients. Each of the ingredients may be associated with a value of a chemoinformatic property of chemoinformatic properties of the sample chemical composition. A value of a property of the sample chemical composition and at least one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition may be input into a model. The value of the property of the considered chemical composition may be determined, via the model, based on at least one of (1) an identity of the considered chemical composition or (2) values of chemoinformatic properties of ingredients of the considered chemical composition.

Abstract: A chemical pattern recognition method for evaluating the quality of a traditional Chinese medicine based on medicine effect information, comprising: collecting chemical information of a traditional Chinese medicine sample, obtaining medicine effect information reflecting a clinical therapeutic effect thereof, performing spectrum-effect relationship analysis on the chemical information and the medicine effect information, and obtaining an index significantly related to the medicine effect as a feature chemical index; dividing the traditional Chinese medicine sample into a training set and a test set; using a pattern recognition method to extract a feature variable from samples of the training set by taking the feature chemical index as an input variable; building a pattern recognition model using the feature variable; and substituting feature variable values of samples of the test set into the model, and completing chemical pattern recognition evaluation of the quality of the traditional Chinese medicine.

Abstract: Apparatus and method for injected spin echo sequences in a quantum processor. For example, one embodiment of a processor includes a decoder to decode quantum instructions to generate quantum microoperations (uops) and to decode non-quantum instructions to generate non-quantum uops, execution circuitry to execute the quantum uops and non-quantum uops, and a corrective sequence data structure to identify and/or store corrective sets of uops for one or more of the quantum instructions. The decoder is to query the corrective sequence data structure upon receiving a first quantum instruction to determine if one or more corrective uops exist, and if the one or more corrective uops exist, the decoder is to submit the one or more corrective uops for execution by the execution circuitry.

Abstract: Disclosed is a target-based drug screening method using inverse quantitative structure-(drug)performance relationships (QSPR) analysis and molecular dynamics simulation. The method includes modeling a molecular structure of a test compound group against a target molecule, obtaining a quantitative structure-(drug)performance relationships (QSPR) of the test compound group, acquiring the optimal pharmacophore of a novel target-based drug through a numerical inversion of the QSPR, and selecting drug candidates having a molecular structure similar to the optimum pharmacophore from the test compound group.

Abstract: The present invention provides a method for forming a history of natural gas accumulation by using carbon isotopes by a pyrolysis experiment. The method includes: obtaining activation energy distribution and a frequency factor of light carbon methane; carrying out carbon isotope kinetics simulation of natural gas in a study area by using a spreadsheet function of Excel to obtain activation energy, a mass fraction and a frequency factor of heavy carbon methane; establishing a burial history and a thermal history of the study area based on geological data; and combining the activation energy distribution and frequency factor of the heavy carbon methane with the burial history and thermal history of the study area, and establishing an instantaneous curve, a cumulative curve and a stage cumulative curve of natural gas under geological conditions on a geologic time scale.

Abstract: The present invention relates to a method for predicting a drug-drug interaction and a drug-food interaction by using structural information of a drug and, more particularly, to a method for predicting the mechanism of action and activity of a drug interaction through interaction prediction results expressed by a standardized sentence. When using a method for predicting a drug interaction according to the present invention, a drug interaction can be predicted quickly and accurately, and in particular, activity information of an unknown compound can also be predicted by expressing a prediction result by means of a sentence, and thus the method is very useful for developing a drug exhibiting desired activity without causing adverse effects.

Abstract: A molecular detection apparatus of an embodiment includes: a first detector which includes a first sensor containing a MOF having a fluorescence emitting property, a light source which irradiates the MOF with light, and a light receiver which receives fluorescence from the MOF; a second detector which includes a sensor layer electrodes electrically connected with the sensor layer; and a type discrimination and concentration calculation part which discriminates a type of the molecules to be detected based on a measurement result measured by the first detector, and calculates a concentration of the molecules a measurement result measured by the second detector based on a discrimination result of a type of the molecules.

Abstract: A gas diffusion simulation method for simulating diffusion of a gas in a porous material having many pores, the method includes: calculating, in the pores, a Knudsen diffusion coefficient based on the mean square displacement of first gas particles in spaces surrounded by wall surfaces and a Knudsen diffusion term using the Knudsen diffusion coefficient, calculating an interdiffusion term using an interdiffusion coefficient between the first gas particles and second gas particles different therefrom, and performing simulation of the gas diffusion of the first gas particles by using a diffusion equation of the first gas particles represented by the sum of the Knudsen diffusion term and the interdiffusion term.

Abstract: A method for bootstrapping a variational algorithm for quantum computing includes performing, using a quantum processor, a first iteration of a variational algorithm on a first wavefunction to compute a first expectation value of a first quantum system corresponding to a solution of the first iteration, the first wavefunction corresponding to a first quantum state of the first quantum system, the first expectation value comprising an energy of the first quantum state. The embodiment includes generating, based on the solution of the first iteration a second wavefunction as output of the first iteration of the variational algorithm, the second wavefunction corresponding to a second quantum state of the first quantum system.

Abstract: A system, apparatus, and/or method is disclosed for producing a personal care product. An identity of a considered chemical composition may be input into a model (e.g., a machine learning model). The identity of the considered chemical composition may include ingredients. Each of the ingredients of the considered chemical composition may be associated with a value of a chemoinformatic property of chemoinformatic properties of the considered chemical composition. A value of the property of the considered chemical composition may be determined via the model. The value may be based on the identity of the considered chemical composition. The property of the considered chemical composition may be affected by an interaction of at least two of the ingredients of the considered chemical composition. A personal care product comprised of the considered chemical composition may be produced.

Abstract: Systems and methods for determining the thermal maturity of a rock formation from isotopic values in gases are provided. Isotope values may be obtained from mud gas isotope logging, vitrinite reflectance equivalence values may be determined from core samples using known techniques. A relationship between vitrinite reflectance equivalence and isotopic values, such as carbon-13 methane values, may be determined. The vitrinite reflectance equivalence may then be determined from isotopic values to determine the thermal maturity of rock formations accessed by drilling additional exploration wells.

Abstract: An analytical device, includes: an ionization unit that ionizes carrier gas introduced into the separation column; a mass separation unit that mass-separates ions generated in the ionization unit; a detection unit that detects the ions mass-separated by the mass separation unit in amplification with a predetermined multiplication factor, and outputs a detection signal; an analysis unit that analyzes the detection signal having been output from the detection unit; and an adjustment unit performs an adjustment of the multiplication factor of the detection unit and/or voltage applied to an electrode of an ion transport system of the mass separation unit based on magnitude of the detection signal corresponding to the carrier gas detected by the detection unit.

Abstract: The present invention relates to a method for determining size of biomolecules separated in a medium by an electric field using marker molecules of known size, comprising —(101) detecting a plurality of bands and forming a detected marker sequence and a detected unknown sequence based on a separation criterion, —(102) determining band properties for each detected band, —(103) comparing the band properties of the detected bands of the detected marker sequence with known band properties for a plurality of marker molecules forming a known marker sequence and assigning a score to each comparison, said score being based on at least one of relative distance, relative intensity, expected distance and expected intensity between bands, —(104) selecting the comparison with the highest score and associating all or a subset of the detected bands of the detected marker sequence with said plurality of marker molecules of the known marker sequence in accordance with said comparison to determine size of the all or a subset o

Abstract: A system and method for computationally tractable prediction of protein-ligand interactions and their bioactivity. According to an embodiment, the system and method comprise two machine learning processing streams and concatenating their outputs. One of the machine learning streams is trained using information about ligands and their bioactivity interactions with proteins. The other machine learning stream is trained using information about proteins and their bioactivity interactions with ligands. After the machine learning algorithms for each stream have been trained, they can be used to predict the bioactivity of a given protein-ligand pair by inputting a specified ligand into the ligand processing stream and a specified protein into the protein processing stream. The machine learning algorithms of each stream predict possible protein-ligand bioactivity interactions based on the training data.

Abstract: A simulation method for analyzing a breakage of a molecular chain of a polymer material using a computer comprises: defining a polymeric material model by setting a molecular chain model in a virtual space corresponding to a portion of the polymeric material; and calculating a breaking of the molecular chain model.

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: Various embodiments for system and methods for cyber-enabled structure elucidation are disclosed.

Abstract: A method for performing a quantum-logic operation on a quantum computer. The method includes enacting classical pebbling on an initial computation graph G defining the quantum-logic operation; extracting a quantum circuit B based on a sequence of steps obtained from the classical pebbling, that sequence including at least one computation step and at least one measurement-based uncomputation step; executing the quantum circuit B on a qubit register of the quantum computer; recording at least one measurement result of the at least one measurement-based uncomputation step of the quantum circuit B as executed on the qubit register; constructing a clean-up computation graph G? based on the at least one measurement result; enacting reversible pebbling on the clean-up computation graph G?; extracting a quantum circuit B? based on a sequence of steps obtained from the reversible pebbling, that sequence including computation and uncomputation steps; and executing the quantum circuit B? on the qubit register.

Abstract: Systems, computer products, and methods are described herein for improvements for identifying if an interaction between a user and an entity have been misappropriated. Instead of analyzing each interaction as the interactions are entered into between various users and the associated entities, a specific federated user model may be created for each user in order to predict the likelihood that interactions of the user may be misappropriated. In order to create the federated user model, a quantum optimizer may assign qubits to various inputs and analyze the inputs to create a federated user model that best predicts the user's interactions that may be misappropriated. As the inputs change, the quantum optimizer may be used to morph the federated user model in order to improve upon the ability of the specific federated user model in determining the likelihood that the user's interactions are misappropriated.

Abstract: Methods may include defining operational parameters for an initial composition design; generating an initial composition design from the defined operational parameters; predicting the performance of the initial composition design using a statistical model; comparing the performance of the initial composition design with the operational parameters; optimizing the initial composition design according to the defined operational parameters; and outputting a final composition design. Methods may also include defining operational parameters for an initial composition design for a wellbore fluid; generating an initial composition design from the defined operational parameters; predicting the performance of the initial composition design using a statistical model; comparing the performance of the initial composition design with the operational parameters; optimizing the initial composition design according to the defined operational parameters; and outputting a final composition design.

Abstract: An electronic design automation tool includes an application program interface API which includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, a procedure to determine whether the extracted device scale parameters lie within a specified range. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space. The procedures include a procedure that utilizes DFT computations to parameterize the force field computations.

Abstract: An embodiment of a method of automatically generating a background measurement in a spectrometer is described that comprises the steps of: collecting a plurality of candidate scans in the spectrometer; determining for each of the plurality of candidate scans if the candidate scan correlates to an orthonormal basis set that is associated with a recent background description; saving each candidate scan that correlates to the orthonormal basis set as a background scan in a scan cache; and generating a new background measurement from a plurality of the background scans stored in the scan cache if a current background measurement is older than a preselected time interval.

Abstract: A method of determining a relationship between a mutual diffusion co-efficient Dm and the concentration c of a solute within a solvent. The method comprises: obtaining a Taylorgram comprising a plurality of measurements of solute concentration c; and deriving from the Taylorgram a plurality of mutual diffusion coefficient values Dm corresponding with a plurality of different concentrations c of solute in the solvent.

Abstract: A transmission charged particle microscope includes a specimen holder for holding a specimen; a source for producing a charged particle beam; an illuminator for directing said beam to irradiate the specimen, wherein the illuminator comprising a monochromator and a condenser lens assembly; and an imaging system for receiving a flux of charged particles transmitted through the specimen. The microscope is controlled to produce a first energy spread of an emerging beam exiting said aperture by selecting at least one of parameters (a) an excitation of a first lens of said condenser lens assembly and (b) a width of a condenser aperture downstream of said first lens.

Abstract: The present invention includes: connecting a pressure varying device to a sample gas introduction port and a gas discharge port of a gas analysis apparatus; depressurizing or pressurizing the sample gas introduction port and the gas discharge port by the pressure varying device; introducing calibration gas from a calibration gas introduction port of the gas analysis apparatus in a depressurized or pressurized state; and calculating a pressure correction factor for the gas analysis apparatus with use of a measurement result of the calibration gas by the gas analysis apparatus.

Abstract: A sorter receives a list of elements to be sorted. An element of the list is supplied to a selected one of a plurality of processing units to be processed. The selected one of the processing units sends the element to one of a plurality of list element cells, which rank orders the elements among other elements in the same list element storage as well as storing the position of each element from the original list. Each of the plurality of list element cells processes and stores a different range of element values. The element being processed is stored in sorted order in the list element cell that has an element value range that encompasses the value of the element of the list.

Abstract: A charged particle beam device includes: a plurality of detecting units which detect charged particles diffracted by a specimen; and an intensity pattern information generating unit which generates, based on intensities of a plurality of detection signals output from the plurality of detecting units, intensity pattern information that represents the intensities of the plurality of detection signals as a pattern.

Abstract: An apparatus or method determines an elemental composition of a sample by scanning a sample using a PXRF spectrometer, receiving a PXRF spectra from the PXRF spectrometer, baseline correcting and smoothing the received PXRF spectra, extracting a K? emission line of one or more elements from the baseline corrected and smoothed PXRF spectra from the PXRF spectrometer, determining the elemental composition of the sample using a predictive model that relates the K? emission line of the one or more elements to the elemental composition of the sample, and providing the elemental composition of the sample to the one or more input/output interfaces.

Abstract: Provided is a sensory quality evaluation method for tobacco and tobacco products using an electronic nose instrument. The electronic nose instrument includes a gas sensor array module, an automatic smoke sampling system, a computer control and data analysis system, and an automatic ignition device. These components are integrated in a test box to make the instrument be structure miniaturization and work automation. The large tobacco data is established, in which the relationship between the responses of gas sensor array and the brand labels and sensory quality index scores by testing a large number of standard cigarette samples. A cascade type of modular neural networks is proposed with revised activation function and new decision-making and quantification rules to simulate the smoking and evaluating process of the professional panel. The electronic nose instrument and method realize on-site detection, discrimination and quality score estimation of a large number of tobacco and tobacco products.

Abstract: A genetic algorithm controller that controls respective processes using a genetic algorithm is configured. The processes include generation of a crystal structure of an inorganic material, a mutation operation of a crystal structure, a crossing-over operation of a crystal structure, structural relaxation calculation of a crystal structure, calculation of a predictive value of an objective function, selection and weeding out of a crystal structure based on a predictive value of an objective function, observation of an objective function value of a crystal structure by first-principle calculation, update of a regression model based on a result of observing the objective function value, and end determination for a material generation process.

Abstract: A breath alcohol device calibration system includes a computerized calibration module operable to calibrate a candidate breath alcohol device using a reference gas of known alcohol concentration, and a reference gas tank identification module operable to identify a reference gas tank that is coupled to the breath alcohol device calibration system. Identification is performed using at least one distinguishing characteristic of the coupled tank, the distinguishing characteristic providing reference gas tank information including at least the known alcohol concentration of gas in the reference gas tank. The reference gas tank identification module is further operable to read a temperature history of the tank from an electronic device coupled to the tank, and to indicate an error condition if the temperature history of the tank indicates temperatures below a first temperature threshold over the tank's recent temperature history to potentially result in incomplete mixing of the reference gas.

Abstract: A method and a laboratory device for validating a resource for a lab task schedule of a laboratory device, the lab task schedule including at least one lab task, the method including the steps of: identifying a resource upon being loaded onto the laboratory device; retrieving resource validity data (RVD) corresponding to the identified resource; retrieving an expected lab task completion time (CT) corresponding to each lab task of the lab task schedule; validating of the resource validity data (RVD) against the expected lab task completion time (CT) corresponding to one or more lab task(s) of the lab task schedule; and generating a resource validation signal indicative of a result of the validation of the resource validity data (RVD).

Abstract: In one embodiment, a device divides groups of tuples of traffic characteristics of encrypted network traffic into different pairs of the characteristics. Each of the pairs has a corresponding two dimensional (2-D) feature subspace. The device discretizes the 2-D feature subspaces, to form a plurality of bins in each feature subspace. The device assigns the pairs of the traffic characteristics in a particular group of tuples to the bins in the discretized 2-D feature subspaces. The device forms, for each group of tuples, a vector representation of the group of tuples based on the bins in the discretized 2-D feature subspaces to which the pairs of the traffic characteristics from the group are assigned. The vector representations of the groups of tuples are of a fixed dimension. The device uses the vector representations of the groups of tuples to train a machine learning-based traffic classifier.

Abstract: A system, apparatus, and/or method is disclosed for producing a personal care product. Values of chemoinformatic properties of ingredients of a sample chemical composition are received. A value of a property of the sample chemical composition is received in which the property is affected by an interaction of at least two of the ingredients. The values of the chemoinformatic properties of the ingredients of the sample chemical composition and the value of the property of the sample chemical composition are input into a model. An identity of the considered chemical composition is determined, via the model, based on at least one of (1) values of chemoinformatic properties of ingredients of the considered chemical composition or (2) a value of a property of the considered chemical composition. The personal care product comprised of the considered chemical composition is produced.

Abstract: A method and a system for location clustering for a transportation service are provided. A plurality of locations are clustered into a plurality of clusters, each having one or more locations of the plurality of locations. A graph is generated by connecting the plurality of clusters. A first cluster of the plurality of clusters is connected to one or more second clusters of the plurality of clusters that satisfy one or more threshold parameters. The graph is segmented into a plurality of fully-connected maximal sub-graphs based on one or more connections between the plurality of clusters. One or more fully-connected maximal sub-graphs of the plurality of fully-connected maximal sub-graphs have a set of common clusters. The plurality of fully-connected maximal sub-graphs are used for performing one or more transportation service operations of the transportation service.

Abstract: A system, apparatus, and/or method is disclosed for determining a value of a property of a considered chemical composition. An identity of a sample chemical composition may be received. A sample chemical composition may comprise ingredients. Each of the ingredients may be associated with a value of a chemoinformatic property of chemoinformatic properties of the sample chemical composition. A value of a property of the sample chemical composition and at least one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition may be input into a model. The value of the property of the considered chemical composition may be determined, via the model, based on at least one of (1) an identity of the considered chemical composition or (2) values of chemoinformatic properties of ingredients of the considered chemical composition.

Abstract: A system, apparatus, and/or method is disclosed for producing a personal care product. An identity of a characteristic of interest and identities of sample chemical compositions are received. For each of the sample chemical compositions, a value of a property is received. For only each of the sample chemical compositions having the characteristic of interest, a value of a property of the sample chemical composition and one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition are input into a model. The value of the property of the considered chemical composition is determined, via the model, based on an identity of the considered chemical composition or values of chemoinformatic properties of the ingredients of the considered chemical composition. The personal care product having the considered chemical composition is produced.

Abstract: A method for analyzing data from a mass spectrometer comprising acquiring raw profile mode data containing one or more ions and their isotopes in a mass spectral range; calculating theoretical isotope distributions for all ions of interest including native or labeled ions based on their molecular composition; convoluting the theoretical isotope distributions with target peak shape function specified during instrument calibration, actual peak shape functions, or approximated peak shape functions, to obtain theoretical isotope profiles for all ions; constructing a peak component matrix of relevant theoretical isotope profiles included as peak components; performing a weighted multiple linear regression between the profile mode data and the peak component matrix; and reporting regression coefficients as relative concentrations for each of the ions, or ranking these ions based on fitting statistics as search results. A mass spectrometer system (FIG. 1) operating in accordance with the method.

Abstract: A method of performing a photoacoustic physio-chemical analysis is provided. The method includes performing one or more photoacoustic scans on a tissue to generate a plurality of photoacoustic signals. The photoacoustic signals are transformed into a frequency domain to form a power spectra. The method also includes generating a two dimensional (2D) physio-chemical spectrogram from the power spectra. A probe for performing a photoacoustic physio-chemical analysis is also provided.

Abstract: A stochastic control method includes measuring a fluid property of a drilling fluid circulating within a mud circulation system and identifying a mud circulation model that dictates operation of the mud circulation system. The mud circulation model is based on one or more models of one or more uncertainties encountered during a wellbore drilling operation. The method further includes determining an accuracy of the mud circulation model based on a residue between the measured fluid property of the drilling fluid and a fluid property of the drilling fluid as provided by the mud circulation model, and programming a controller of the mud circulation system based on the mud circulation model to modify operation of the mud circulation system.

Abstract: Computer system provided with a control module for controlling ab initio atomic structure modules for simulating the behavior of structures and materials at multiple scales with different modules, for purposes of evaluating such structures and materials for use in integrated circuit devices. The computer system can simulate the behavior of structures and materials at atomic scale with parameters or a configuration that varies across iterative transformations.

Abstract: An apparatus for estimating a blood component level, such as a blood neutral fat level or blood sugar level, is provided. The apparatus may include: a light source configured to emit a light toward a skin; a spectrometer configured to spectrally disperse the light reflected from the skin; a detector configured to detect a spectrum of the spectrally dispersed light to extract spectrum data for each wavelength; and a controller configured to apply the extracted spectrum data and a reference blood component level corresponding to the spectrum data to a first level estimation model to estimate a target blood component level.

Abstract: A method of detecting a compound in a material sample is presented. A transformation is generated from a set of IR spectra of a set of identified compounds, in which the compound is one of the set of identified compounds. The transformation is applied to an IR spectrum of the material sample to form a transformed IR spectrum. A decomposition is applied to the transformation. Results indicative of a presence or an absence of the compound are generated based on an output of the decomposition.

Abstract: A system, apparatus, and/or method is disclosed for determining a value of a property of a considered chemical composition. An identity of a sample chemical composition may be received. A sample chemical composition may comprise ingredients. Each of the ingredients may be associated with a value of a chemoinformatic property of chemoinformatic properties of the sample chemical composition. A value of a property of the sample chemical composition and at least one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition may be input into a model. The value of the property of the considered chemical composition may be determined, via the model, based on at least one of (1) an identity of the considered chemical composition or (2) values of chemoinformatic properties of ingredients of the considered chemical composition.

Abstract: A calibration data acquisition unit uses an equation X=YW in which an optical spectrum matrix X is the same as a product between a component natural spectrum matrix Y and a component amount matrix X, performs independent component analysis in which column vectors of the component amount matrix W are treated as independent components so as to determine the component natural spectrum matrix Y, and employs row vectors of a general inverse matrix Y† of the component natural spectrum matrix Y as component calibration spectra corresponding to a plurality of components. A calibration curve is created by using a target component calibration spectrum corresponding to a target component.

Abstract: A computerized procedure for aligning molecules for use in CoMFA or other 3D QSAR methodologies does not rely on fragmentation of the molecules instead, aligning molecules based upon comparison to identified template molecules. Initially an anchor bond is identified in the candidate and template molecule that have similar atoms at each end of the bonds. The anchor bond need not be an acyclic bond. The candidate molecule is overlaid onto the template molecule by aligning the anchor bonds. Starting and working away from the anchor bond, matching atoms or atom types between the candidate and template molecule are identified. Once all matching atoms have been identified, the 3D coordinates of the template atoms are assigned to the corresponding atoms in the candidate molecule to place the candidate molecule into alignment.

Abstract: Aspects of the disclosure are directed to utilizing a computing platform definition to operate an orchestration pipeline for a computing platform conforming to that computing platform definition. The computing platform definition may indicate the devices and the executables to be deployed to the computing platform. The orchestration pipeline may include multiple stages such as a build stage that builds the executables, a deploy stage that deploys the executables, a test stage that initiates execution of test cases, an scan stage that applies code standards to the source code of the executables, and an enforce stage that determines an extent to which the computing platform deviates from the computing platform definition. Performing a stage of the orchestration pipeline may include detecting a trigger for the stage, retrieving entries associated with the stage from the computing platform definition, and controlling execution of the stage based on the entries retrieved.

Abstract: An electronic design automation tool includes an application program interface API. The API includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, and a procedure to determine whether the device scale parameters extracted from the results lie within a specified range of the stored information for the material. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space.

Abstract: In one embodiment, the disclosure relates to a method for conducting a spectral library search to identify an unknown compound by acquiring one or more spectra of the compound; representing each spectrum as a target vector; providing an n-dimensional space having a plurality of partitioned spaces, at least one of the partitioned spaces containing at least one known vector representing a known material; mapping each target vector in one of the plurality of the partitioned spaces to form a mapped partitioned space; identifying one or more known vectors within the mapped partitioned space which approximate the target vector; and identifying the unknown compound by comparing the target vector to the known vectors within the mapped partitioned space which closely approximate the target vector.

Abstract: Disclosed herein is a method of estimating the pose of a ligand in a receptor comprising identifying all possible atom pairs of protein-ligand complexes in a given configuration space for a system that comprises proteins; creating a first database and a second database; where the first database comprises associated pairwise distant dependent energies and where the second database comprises all probabilities that include how the atom pairs can combine; combining the first database with the second database via statistical mechanics to accurately estimate binding free energies as well as a pose of a ligand in a receptor; and selecting a protein-ligand complex for further study.