96 results about "Quantum chemical" patented technology

The invention provides a method and a system for evaluating the luminescence performance of a near-infrared two-region molecular fluorescent probe, and relates to the technical field of fluorescent probes, the method comprises the following steps: obtaining the initial configuration of the near-infrared two-region molecular fluorescent probe in an aqueous solution, and carrying out molecular dynamics simulation on the initial configuration to obtain a plurality of representative conformations of the probe in the aqueous solution; performing quantum chemical calculation on each representative conformation to obtain first system energy of each representative conformation in a stable state and second system energy and intensity parameters of each representative conformation in a lowest singlet excitation state; generating a comprehensive evaluation factor based on the first system energy, the second system energy and the intensity parameter; and sorting the luminescence properties of the probes based on the comprehensive evaluation factor, and screening out the probe with the optimal performance. According to the method provided by the invention, quantitative evaluation on the luminescence property of the near-infrared two-region molecular fluorescent probe is realized, and technical support is provided for optimal design and clinical application of the probe.

The invention discloses a reaction site prediction method and device based on chemical and physical prior driving, and the method comprises the steps: extracting set features through the multi-modal input of a fusion molecular map, an SMILES sequence and a three-dimensional conformation; generating atomic embedding by using a message passing neural network, and calculating a mixed feature fusing a topological path and a three-dimensional distance; combining the key type weight to construct a graph position code of chemical environment correction; injecting the mixed distance and the charge difference into a Transform attention mechanism, and explicitly modeling an inter-atomic long-range electron effect; a model is jointly trained through double tasks of comparative learning and mask prediction, the comparative learning adopts a directional negative sample to enhance generalization, and mask prediction synchronously recovers an atom type and a charge transfer matrix; and finally, injecting quantum chemistry priori constraint attention weights such as a Fuzzy well function, outputting an atomic-scale reaction activity probability, generating a thermodynamic diagram, and realizing high-precision and interpretable active site labeling. According to the method, the drug design and reaction mechanism analysis efficiency can be remarkably improved.

Provided are an information processing method and the like in which it is possible to efficiently obtain a compound capable of having a good property. In the information processing method, includes acquiring a spectral indicator obtained by quantum chemical calculation in a plurality of compounds to be candidates, classifying, on the basis of the acquired spectral indicator, each of the compounds into a group in which the spectral indicator satisfies a predetermined condition and extracting a group in which the spectral indicator does not satisfy the predetermined condition, and a light emitting compound classified into the group in which the spectral indicator satisfies the predetermined condition.

The invention discloses a reaction yield prediction method and device based on a graph attention network, and the method comprises the steps: extracting set information data from an original data set, carrying out the cleaning of the set information data, and obtaining the cleaned information data; generating a training data set by using the cleaned information data; constructing a reaction yield prediction model based on the graph attention network and the quantum chemistry descriptors; training the reaction yield prediction model through the training data set to obtain a trained reaction yield prediction model; and inputting a target reaction into the trained reaction yield prediction model for prediction processing to obtain the reaction yield of the target reaction. According to the method, the influence of different reaction conditions on the reaction yield can be fully captured, and the yield prediction performance is improved.

The invention discloses a molecular simulation method and device, a nonvolatile storage medium and electronic equipment. The method comprises the following steps: acquiring molecular system information of a current molecular configuration; calculating the first energy and the first gradient of the key atom region by adopting a variable component sub-feature solicitation solver algorithm, and calculating the second energy and the second gradient of the non-key atom region; wherein the first gradient is used for expressing the stress condition of each atom in the key atom area; the second gradient is used for expressing the stress condition of each atom in the non-key atom area; and updating the current molecular configuration according to the first energy, the first gradient, the second energy and the second gradient to obtain a target molecular configuration. According to the method and the device, the technical problem that the accuracy of the simulation result cannot be ensured under the condition that the computing resources are limited due to excessive computing resources consumed by the quantum chemical computing mode when the molecules are simulated by adopting the quantum chemical computing mode in the related technology is solved.

The invention provides a method for detecting furfural in insulating oil based on terahertz time-domain spectroscopy, and relates to the technical field of aging detection of insulating oil of electrical equipment, and the method comprises the following steps: determining the content of furfural in insulating oil in different aging states through a chromatographic analysis method, and preparing samples with corresponding concentrations; the method comprises the following steps: scanning a sample by using a transmission-type terahertz time-domain spectroscopy system according to liquid characteristics and terahertz spectral characteristics of the insulating oil to obtain time-domain spectral data of the sample; adopting a quantum chemistry simulation method to simulate absorption and reflection characteristics of furfural molecules in a terahertz frequency band, and matching a vibration mode, a rotation energy level and terahertz wave band absorption characteristics in a real spectral signal; and the content of furfural in the insulating oil is quantitatively detected by reconstructing the terahertz time-domain signal. According to the method, rapid and non-contact detection of trace furfural in the insulating oil is realized by analyzing the terahertz spectrum characteristics, and an effective evaluation means is provided for the insulation aging degree of the transformer.

The invention relates to a quantum chemistry Hamiltonian rapid generation method and device based on a stability sub-table, and the method comprises the steps: obtaining a single electron integral item, a double electron integral item and a nuclear energy item of a target Fermi Hamiltonian, and storing the nuclear energy item; dividing the equal double-electron integrals into the same calculation object class, and deleting double-electron integral items corresponding to the double-electron integrals of which the absolute values are smaller than a threshold value; converting the single-electron integral item and the double-electron integral item into a Bose Hamiltonian expression form; filling the stable sub-form table based on all Fouli items to obtain a Fouli check matrix, and recording a coefficient vector; the same row vectors in the Follicle check matrix are merged, the Follicle coefficients corresponding to the merged row vectors are added, and the row vectors with the Follicle coefficients being 0 are deleted; and storing the Follicle check matrix and the coefficient vector. According to the technical scheme, the efficiency of converting the Fermi Hamiltonian into the Bose Hamiltonian can be improved.

Technologies and techniques for estimating the ground state energy of a quantum chemical system. The method includes classically computing states close to the ground state of the quantum chemical system, assessing the quality of the classically computed states based on their energy distribution, selecting a state based on the assessment result, implementing the selected state on a quantum computer, and estimating the ground state energy of the quantum chemical system on the quantum computer based on the implemented state. The disclosure also encompasses various technologies and techniques for preparing a quantum state for quantum energy estimation on a quantum chemical system and a system for performing these methods.

The invention discloses a biomass pyrolytic reaction network prediction method based on a graph theory and quantum chemistry, which comprises the following steps: analyzing the molecular structure of a biomass initial reactant, abstracting the molecular structure into a directed graph molecular model, marking a potential conversion path after molecular mechanics optimization, generating a unique identifier by using an atom numbering rule and a Hash algorithm, and predicting the biomass pyrolytic reaction network. Functional groups are extracted and packaged into sub-graph modules, chemical bond parameters are obtained in combination with quantum chemistry calculation and are converted into fracture probabilities, basic reaction building blocks are predefined to traverse and mark breakable bonds, fragments are recombined and then de-weighted through Hash, and then reaction activation energy weights are given to side chemical bond fracture reactions; an energy optimal path is screened by means of a priority queue search algorithm, accurate analysis of a chemical bond fracture path and intermediate product conversion in the biomass pyrolysis reaction network is finally achieved, reaction path and product distribution are efficiently predicted, and the calculation efficiency and precision of a complex system are balanced.

The invention relates to the technical field of low-temperature batteries, and discloses a low-temperature-resistant organic flow battery electrolyte preparation method, which comprises: S1, optimizing the composition and the ratio of an electrolyte, selecting a bipolar porphyrin molecule as an active material, a low-viscosity ionic liquid as a supporting electrolyte, and an ultra-low freezing point solvent as a co-solvent, a pi-pi stacking reinforcing agent is added; s2, optimizing an active molecular structure through quantum chemistry calculation, and calculating HOMO-LUMO energy level difference, so that the HOMO-LUMO energy level difference is in an interval of 3.0 eV to 5.0 eV; and S3, calculating and adjusting molecular configuration and bond length through a quantum tunneling effect. By introducing the technical scheme of combining the quantum tunneling effect and the electrochemical stability, the effect of maintaining the stability of the battery in a low-temperature environment is realized, and the accurate low-temperature battery performance evaluation method is provided by combining molecular dynamics simulation and experimental verification. The defect of battery behavior prediction in a low-temperature environment in the traditional technology is overcome.

The invention discloses a multi-target joint optimized antibiotic molecule design system and method applied to the field of biological medicine, and the method comprises the steps: obtaining FabI enzyme and AcrAB-TolC efflux pump structure data, extracting double-target space and physicochemical characteristics, and constructing a joint pharmacophore model containing a FabI inhibition domain and an efflux pump blocking domain; screening candidate molecules meeting a double-domain space matching threshold, screening high-affinity double-target molecules through conformation sampling and free energy calculation, and forming a lead compound library through multi-layer filtration of metabolic stability, membrane penetrability, quantum chemical properties and synthesis feasibility; carrying out electron effect, chain length or heteroatom fine tuning on dominant molecules through in-vitro bacteriostasis and efflux inhibition experiment feedback, and carrying out iterative optimization until MIClt is met; 2 [mu] g / mL and the efflux inhibition rate is gt; according to the present invention, the antibacterial effect and the drug resistance inhibition ability are significantly improved, the molecular synthesizability and the biological safety are ensured, and the engineering design new path is provided for the Gram-negative bacterium drug resistance crisis.

The invention relates to a method for estimating a ground state energy (10) of a quantum chemical system, the method comprising: classically computing states (4) close to the ground state of the quantum chemical system, assessing the quality of the classically computed states (4) based on the energy distribution of each state (4), selecting a state (4) based on the assessment result, implementing the selected state (5) on a quantum computer (3), and estimating the ground state energy (10) of the quantum chemical system on the quantum computer based on the implemented state (5). Further, the invention relates various methods for preparing a quantum state (4,5) for quantum energy estimation on a quantum chemical system and to a system (1).

The invention provides a method for analyzing polymerization activity of conjugated diene catalyzed by a metal complex and a method for constructing an analysis model. The model construction method comprises the following steps: obtaining reaction energy barrier values of different metal complex catalysts for catalyzing conjugated diene polymerization; obtaining quantum chemical parameter values of catalyst precursors corresponding to the metal complex catalysts; based on the reaction energy barrier value of the conjugated diene polymerization catalyzed by each metal complex catalyst and the quantum chemical parameter value of the catalyst precursor corresponding to each metal complex catalyst, constructing a calculation model of the reaction energy barrier of the conjugated diene polymerization catalyzed by the metal complex catalyst about the quantum chemical parameter of the catalyst precursor; the model is an activity analysis model for catalyzing conjugated diene polymerization by the metal complex. The model for analyzing the polymerization activity of the metal complex catalyzed conjugated diene, which is constructed by the method, can accurately analyze the polymerization activity of the metal complex catalyzed conjugated diene.

This invention provides a method and system for intelligent directional aging of baijiu (Chinese liquor) based on quantum sensing and multi-physics field synergistic regulation. The method includes: S1, using quantum sensors to detect dynamic information at the molecular scale of the liquor; S2, intelligent decision-making and flavor path planning reaction pathways based on artificial intelligence and quantum chemical simulation; S3, applying a preset energy excitation to the liquor through multi-physics field synergistic regulation to guide the aging process. This invention transforms "passive aging" into "active brewing": from an uncontrollable natural process to a designable, programmable, intelligent production process. By precisely lowering the target reaction energy barrier, the formation cycle of core flavor substances is shortened from "years" to "months" or even "weeks," achieving an order-of-magnitude efficiency improvement and breaking down the "time barrier." Based on market demand, products with different flavor emphases can be produced by adjusting the "target flavor fingerprint" and corresponding field regulation "prescription."

The invention discloses a combustible gas / steam multi-target burning and explosion characteristic prediction method and system, and the method comprises the following steps: collecting burning and explosion characteristic data of combustible gas / steam, forming a burning and explosion characteristic data set, and dividing the burning and explosion characteristic data set into a training set and a test set; carrying out optimization and frequency analysis on the molecular structure of the combustible gas / steam, characterizing the molecular structure of the combustible gas / steam by adopting quantum chemical descriptors, and screening the quantum chemical descriptors to obtain descriptors with linear correlation meeting a threshold requirement; on the basis of the training set, calculating corresponding screened quantum chemistry descriptor parameter values, and training and constructing a multi-target QSPR model of the combustion and explosion characteristics; testing and evaluating the model by adopting a test set, and verifying the prediction capability of the model; and through the constructed model, predicting the burning and explosion characteristics of the combustible gas / steam and analyzing the micromechanism influencing the burning and explosion characteristics. The method can accurately and quickly predict various burning and explosion characteristics of the combustible gas / steam.

The invention discloses a small molecule type selection method for a direct-current cable accessory interface coating modifier, which comprises the following steps of: calculating energy levels of a plurality of selected molecules through a quantum chemistry Gaussian simulation calculation method, and performing contrastive analysis; comprising the following steps: (1) opening Gauss View software, establishing a molecular structure of a small molecular substance, setting calculation parameters, and storing a file; (2) importing the file with the set calculation parameters into Gaussian software, and running a program after setting a path for storing a result file; (3) opening a chk result file operated by Gaussian, right-clicking Edit, and clicking Mos to see all energy level data of the small molecular substances; and (4) importing the result file into a Gauss Sum program to obtain a more visual molecular energy level orbital diagram.

The present invention relates to the field of substance detection technology, and more particularly to a near-infrared fluorescent probe and its application in the detection of aflatoxin B1. In the present invention, quantum chemical calculation software and molecular dynamics simulation are used to guide the synthesis of near-infrared nanoparticles, and near-infrared nanoparticles are prepared by a microemulsion method. The near-infrared nanoparticles have uniform particle size, good stability, and can emit ultra-high brightness fluorescent signals. By coupling the near-infrared nanoparticles with anti-aflatoxin B1 monoclonal antibodies, they can be used as near-infrared fluorescent signal probes for the detection of aflatoxin B1. Because the near-infrared nanoparticles can achieve short-wave excitation and have a large Stokes shift, they can effectively eliminate interference between excitation light and emitted light, avoiding autofluorescence disturbances. The near-infrared fluorescent signal probe prepared therefrom can significantly improve detection sensitivity.

The invention provides a quantum storage structure optimization method for a plane wave basis group Hamiltonian, relates to the field of quantum calculation and quantum chemical simulation, and aims to solve storage and calculation challenges caused by huge scale of a Hamiltonian matrix in quantum calculation. Through structural analysis, double-layer index coding and structured QROM module construction, efficient loading and dynamic calling are achieved. The quantum random access memory routing module supports sub-channel loading, path compression reduces the number of control gates, and resource efficiency and flexibility are improved. The method is suitable for large-scale periodic material simulation, such as crystal structure optimization and electronic state analysis, is in seamless connection with a mainstream quantum algorithm, and remarkably reduces the circuit depth and auxiliary bit requirements.

The present invention discloses a method and system suitable for data mining of energetic compounds, belonging to the technical field of structure-activity relationship of energetic compounds in chemical informatics calculation, comprising the steps of: S1, data preprocessing; S2, extracting molecular topological structure features and features of quantum chemical calculation to generate fingerprint features; S3, calculating Pearson correlation and information entropy, screening out linearly correlated and non-correlated features, performing feature dimensionality reduction, and deleting redundant features whose linear correlation between features is higher than a set value; S4, knowledge mining and model verification, exploring the correlation and knowledge association between feature libraries. The present invention can classify data of energetic materials according to skeletons and groups, mine multi-dimensional linear features and non-linear features, embed more features based on chemical expertise into the graph structure model training process, and utilize the data mining engine of the present invention to screen out strongly correlated molecular features, which can make up for the shortcomings of existing models.

A quantum computer architecture and a method for solving quantum chemical problems are provided, comprising: determining and storing (135) an approximate ground state for the Hamiltonian H using a classical computer (130); modeling the approximate ground state on a first quantum register (210) of a quantum computing unit QPU (240); modeling the time evolution operator (230) as a gate sequence of the QPU (240) and executing (145) the same; modeling a measurement operator x on one of the QPU (240); reading and storing (155) the measurement operator according to time evolution to obtain an approximation for the ground state value E0 (260) of H, wherein the determination of the approximate ground state is carried out using a Density Matrix Renormalization Group DMRG.

The invention discloses a target system energy calculation method and device and a storage medium, and the method comprises the steps: firstly determining a Fock matrix according to the electron integral in a to-be-simulated target system and an initial density matrix, and then executing the iteration operation of the initial density matrix according to the Fock matrix, and when the difference between the density matrixes obtained at two times in the iteration process meets the preset precision, taking the current density matrix obtained at the next time as a target density matrix, and finally calculating the energy of the target system to be simulated based on the obtained target density matrix. Therefore, the energy of the target system is obtained through calculation, the calculation precision of the energy of the target system is improved, the method is suitable for quantum calculation simulation of a complex system, and development of quantum chemical simulation application is further promoted.

A method and apparatus for measuring energy of a quantum chemistry system. In one aspect, a method includes: for a Hamiltonian that describes a chemical system and includes a sum of multiple terms; wherein each term includes i) a respective operator that affects a respective single particle-based rotation and ii) one or more particle density operators, for each group including terms having the same operator that affects the respective single particle-based rotation, repeatedly measuring expected values for terms included in the group, including: calculating, by quantum computing, the desired values of terms included in the group; performing a corresponding single particle based rotation on a qubit system encoding a state of the chemical system; measuring a Jordan-Wigner transform of one or more particle density operators in the set under a calculation basis to obtain respective measurements of the set; calculating a total number of particles or a spin component using the obtained measurements; determining whether the calculated total particle number or spin component is equal to a corresponding target value; and in response to determining that the calculated total population or spin component is equal to the corresponding target value, retaining the measurement for determining the energy of the chemical system by a classical calculation; and determining the energy of the chemical system by classical calculations using the obtained measurements.

An apparatus and method are provided for optimizing the use of gas hydrate inhibitors by combining real-time "dew point" measurement with quantum-chemical phase-change analysis. A gas hydrate inhibitor reduces gas moisture; by measuring gas humidity and identifying the "dew type" using two chilled-mirror sensors each equipped with an imaging camera, a "dew coefficient" (0–1) is calculated via quantum chemistry analysis of inhibitor solvation. This mesoscale coefficient is used to monitor fluid phase changes. A general relationship for the water / hydrocarbon "dew coefficient" is derived as a function of changes in Gibbs free energy of dew evaporation (inhibitor solvation), gas temperature and pressure, and gas / liquid density. By combining measured "dew point" and "dew type" with quantum chemistry data of phase transformations "dew coefficient", the optimal inhibitor injection rate is determined, minimizing inhibitor consumption while preventing hydrate formation.

Methods, systems and apparatus for measuring the energy of a quantum chemical system. In one aspect, a method includes obtaining a Hamiltonian describing the chemical system, where the Hamiltonian is expressed in an orthonormal basis; decomposing the Hamiltonian into a sum of terms where each term comprises a respective operator that effects a respective single particle basis rotation, and one or more particle density operators; repeatedly, for each group comprising terms with a same operator that effects a respective single particle basis rotation, measuring expectation values of the terms included in the group, comprising: performing the respective single particle basis rotation on a qubit system encoding a state of the chemical system; and measuring Jordan-Wigner transformations of the one or more particle density operators in the group to obtain a respective measurement result for the group; and determining the energy of the chemical system using the obtained measurement results.

An information output program for causing a computer to execute a process includes acquiring occupancy number data that includes a time series of occupancy numbers for each of a plurality of molecular orbitals, executing principal component analysis on the occupancy number data, and outputting information on an active space that corresponds to a subset used for a quantum chemical calculation, among the plurality of molecular orbitals, based on a result of the principal component analysis.

To provide a computer program, an information processing device, an information processing method, and a learning model generation method capable of performing calculation of interaction between molecules faster than quantum chemical calculation.SOLUTION: The computer program causes a computer to execute a process of acquiring a feature value of a complex and a molecule contained in the complex, acquiring a molecular formation energy of the complex and the molecule contained in the complex output by a learning model by inputting the acquired feature value to the learning model that outputs the molecular formation energy of the complex and the molecule contained in the complex when the feature value of the complex and the molecule contained in the complex is input, and estimating an interaction energy between the molecules contained in the complex based on the acquired molecular formation energy.SELECTED DRAWING: Figure 1

The present disclosure relates to a data processing method and apparatus for a quantum chemical system. A data processing method for a quantum chemical system is provided, the method comprising: obtaining a sub-orbital space of the system, the sub-orbital space of the system being constructed based on a specific number of orbitals representing the activity of the chemical system among all the orbitals of the chemical system; and determining relevant information on the chemical properties of the quantum chemical system based on the sub-orbital space of the system.

The invention relates to a method for detecting methanol in insulating oil based on terahertz time-domain spectroscopy, which comprises the following steps of: researching terahertz spectrum characteristics of formaldehyde in the insulating oil, and extracting spectrum characteristic parameters capable of representing the methanol content by adopting a transmission-type terahertz spectrum technology; the quantum chemical simulation auxiliary research of the terahertz time-domain spectroscopy comprises the following steps: analyzing chemical bond and functional group sources of spectral characteristics obtained by a quantum chemical simulation method, and determining a characteristic fingerprint spectrum of methanol as a theoretical basis for subsequent quantitative analysis; signal reconstruction and environment compensation: performing signal reconstruction and environment compensation by integrating multi-sensor data so as to improve the measurement precision; terahertz time-domain signal reconstruction and quantitative detection relation model research are carried out, and a high-precision quantitative analysis model is constructed by analyzing spectral characteristics of a ternary mixture of methanol, furfural and water. According to the invention, the precision and efficiency of methanol detection are improved, and the anti-interference capability and real-time monitoring performance of the system are obviously enhanced.

The present invention discloses a modeling method for a runaway mechanism model of benzene nitration reaction, comprising the following steps: performing a programmed temperature rise calorimetry test on a target benzene nitration reaction system to obtain all exothermic temperature ranges, heat release amounts during the runaway process of the benzene nitration reaction, as well as the reactant, intermediate and product information in each exothermic temperature range; according to the reactant, intermediate and product information in each exothermic temperature range, using reactive molecular dynamics simulation to obtain the reaction runaway path set and reaction mechanism in each exothermic temperature range; and adopting quantum chemical density functional theory calculation to analyze the reaction mechanism in each exothermic temperature range, determine the order of the runaway paths in the reaction runaway path set in each exothermic temperature range, and construct a reaction runaway mechanism model of the target benzene nitration reaction system. The present invention also discloses a modeling system for a runaway mechanism model of benzene nitration reaction. The present invention realizes the modeling of the runaway process of the target benzene nitration reaction system.