67 results about "Quantum chemical" patented technology

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 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 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.

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.

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 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 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.

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.

This invention relates to the field of combustion dynamics technology, and provides a method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics. The method includes: S1 constructing a nano-aluminum particle model; S2 establishing an oxidation combustion reaction system; S3 analyzing molecular trajectories; S4 extracting reaction paths; S5 determining gas-phase reaction kinetic parameters; S6 determining surface reaction kinetic parameters; S7 constructing a heterogeneous combustion kinetic mechanism; and S8 verifying and outputting simulation results. This invention directly extracts reaction paths through molecular dynamic trajectories in the reaction force field, reducing the subjectivity of relying entirely on artificially preset elementary reactions. It supplements key gas-phase and surface reaction parameters through quantum chemical calculations and density functional theory calculations, improving the physicochemical basis of the mechanism parameters. By coupling gas-phase and surface reactions into a heterogeneous combustion kinetic mechanism, it more completely describes the structural evolution process of aluminum nanoparticles from melting, rapid oxidation, partial oxidation to equilibrium.

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.

The invention discloses a method for comprehensively screening an eutectic solvent as an extracting agent for separating a dimethyl carbonate-methanol-water system, and belongs to the field of separation and purification. The method comprises the following steps: firstly, collecting a synthesizable eutectic solvent, and calculating three pure substances in a mixture and a hydrogen bond donor and a hydrogen bond acceptor of the eutectic solvent by using quantum chemistry calculation software so as to obtain an imaginary frequency-free energy minimization structure and a cosmo file; and 2, performing preliminary prediction based on a COSMO-RS model to obtain an infinite dilution activity coefficient of the eutectic solvent, and further obtaining the selectivity and solubility of the ternary azeotropic mixture. And 3, obtaining a comprehensive evaluation index by using a TOPSIS entropy weight method to obtain the optimal eutectic solvent. According to the method, the problem that the ternary azeotropic mixture is difficult to screen is effectively solved, the calculation cost is reduced through preliminary pre-screening, and the screening accuracy is improved; the preparation process of the obtained deep-eutectic solvent is mild and green in condition, simple and convenient to operate, cheap in reaction raw materials and low in cost, azeotropy can be effectively broken, and the deep-eutectic solvent can be recycled.

A non-transitory computer-readable recording medium stores an algorithm selection program for causing a computer to execute a process including: in a case where a solution for structure optimization of a molecule is calculated using a quantum chemical calculation algorithm that repeatedly executes calculation for a plurality of cycles, executing a first quantum chemical calculation algorithm for a target molecule and calculating a nuclear gradient norm for each cycle; executing the first quantum chemical calculation algorithm for a cycle in which the nuclear gradient norm is equal to or more than a first threshold; and executing a second quantum chemical calculation algorithm of which execution time is longer than the first quantum chemical calculation algorithm for a cycle in which the nuclear gradient norm is less than the first threshold.

This invention discloses a multi-agent fusion training-free quantum architecture search method for noisy environments, belonging to the field of quantum architecture search technology. Addressing the problems of high noise interference and extremely high training costs for architecture search in the NISQ era, this invention proposes a two-stage training-free screening scheme: the first stage constructs a directed acyclic graph of quantum circuits and uses the path count feature in the circuit structure to quickly coarsely screen low-potential circuits; the second stage integrates four training-free agent indicators—expressive power, trainability, noise perception, and information theory capability—to perform multi-dimensional refined evaluation of candidate circuits. Through a ranking aggregation strategy and Pareto dominance mechanism, it accurately identifies high-fidelity, robust quantum circuit structures in noisy environments without parameter training. This invention performs excellently in quantum chemical simulation and classification tasks, significantly reducing computational resource consumption and improving search efficiency.

A non-transitory computer-readable recording medium storing 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.

The application belongs to the technical field of polymer chemical synthesis, and provides a method for constructing a polar monomer regioselectivity analysis prediction model in copolymerization of ethylene and polar monomers catalyzed by an alpha-diaimine Pd(II) complex, which comprises obtaining transition state energy difference ΔG of 1,2-insertion mode and 2,1-insertion mode of each polar monomer under catalysis of the alpha-diaimine Pd(II) complex, obtaining quantum chemical parameter values corresponding to each polar monomer, and constructing a calculation model of reaction energy difference ΔG of two different insertion modes of each polar monomer under catalysis of the alpha-diaimine Pd(II) complex with respect to the quantum chemical parameters corresponding to each polar monomer. The polar monomer regioselectivity analysis model of the alpha-diaimine Pd(II) complex in copolymerization of ethylene and polar monomers constructed by the method can realize accurate analysis of the regioselectivity of the alpha-diaimine Pd(II) complex in insertion of each polar monomer.

The goal is to automate the determination of the active space, which is useful for quantum chemical calculations. [Solution] The active space determination program obtains occupancy data, which includes data showing the time-series changes in the number of electrons occupied in each of multiple molecular orbitals. Using the occupancy data as input, the program calculates the solution to a mathematical optimization model formulated with constraints that keep the sum of the number of electrons occupied in multiple molecular orbitals constant, and an objective function that gives a relatively higher evaluation to combinations of molecular orbitals whose time-series changes in the number of electrons occupied are negatively correlated with combinations whose time-series changes in the number of electrons occupied when selecting a subset from multiple molecular orbitals to be used in quantum chemical calculations, compared to combinations whose time-series changes in the number of electrons occupied are positively correlated. The program then has the computer execute the calculation and output the result.

The present invention provides a method and system for evaluating the luminescence performance of a near-infrared second-region molecular fluorescence probe, which relates to the technical field of fluorescence probes. The method includes: obtaining the initial configuration of the near-infrared second-region molecular fluorescence probe in an aqueous solution, performing molecular dynamics simulation on the initial configuration to obtain multiple representative conformations of the probe in the aqueous solution; performing quantum chemical calculations on each representative conformation to obtain the first system energy of each representative conformation in the stable state, the second system energy in the lowest singlet excited state, and the intensity parameter; generating a comprehensive evaluation factor based on the first system energy, the second system energy, and the intensity parameter; sorting the luminescence performance of the probe based on the comprehensive evaluation factor, and screening out the probe with the optimal performance. The method provided by the present invention realizes the quantitative evaluation of the luminescence performance of the near-infrared second-region molecular fluorescence probe, and provides technical support for the optimized design and clinical application of the probe.

The invention relates to the technical field of substance detection, in particular to a near-infrared fluorescent probe and application of the near-infrared fluorescent probe in aflatoxin B1 detection. According to the invention, the synthesis of the near-infrared nanoparticles is guided by using quantum chemical calculation software and molecular dynamic simulation, the near-infrared nanoparticles are prepared by a microemulsion method, and the near-infrared nanoparticles are uniform in particle size, good in stability and capable of emitting ultrahigh-brightness fluorescence signals; by coupling the near-infrared nano particle with an anti-aflatoxin B1 monoclonal antibody, the near-infrared nano particle can be used as a near-infrared fluorescence signal probe for detecting aflatoxin B1; due to the fact that the near-infrared nanoparticles can achieve short-wave excitation and have large Stokes shift, interference of exciting light and emitted light can be effectively eliminated, self-fluorescence disturbance is avoided, and the detection sensitivity of the near-infrared fluorescence signal probe prepared from the near-infrared nanoparticles can be greatly improved.

The application provides a method for evaluating the response speed and reaction strength of a resin material microwave curing process, so as to select a resin base element material suitable for microwave curing. The method combines molecular dynamics simulation and quantum chemical calculation, and studies the dynamic change process of the resin under the microwave field by introducing an alternating electric field. Specifically, the reaction energy barrier under the microwave field is simulated from the transition state theory; the influence of the microwave on the chemical reaction rate is clarified from the effective collision theory; and the promotion effect of the microwave on the curing activity of the resin base element material is analyzed from different dimensions. Based on the above steps, a selection method is established with temperature, reaction energy barrier and effective collision probability as criteria. The application overcomes the limitation that traditional instruments and equipment cannot accurately in-situ characterize the microwave reaction, can pre-evaluate the design and synthesis of the microwave curing resin base element material, and thus improves the microwave curing efficiency of the resin base composite material and reduces the production cost.

The invention relates to a method for calculating non-bond interaction between NTO and a surfactant, and belongs to the technical field of calculation of non-bond interaction between molecules. The method comprises the following steps: constructing an NTO molecular model and a surfactant molecular model, and carrying out structure optimization treatment; based on the optimization model, randomly generating a large number of NTO and surfactant dimer configurations according to real characteristics; performing structure optimization on the obtained configuration by using a semi-empirical quantum chemistry calculation method, and screening and dividing into a plurality of different dimer configurations; performing structure optimization on the screened dimer configurations by using a density functional theory; and calculating the intermolecular interaction energy of the optimized dimer, and carrying out intermolecular non-bond interaction calculation and characterization analysis. According to the invention, the development of a microscopic intermolecular interaction calculation technology is promoted, and meanwhile, the essence of the intermolecular non-bond interaction of the NTO and the surfactant is deeply revealed.