12278results about "Chemical data mining" patented technology

A federated distributed computational system enables secure oncological therapy optimization through robotic integration. The system establishes a distributed graph architecture with secure communication channels connecting computational nodes, implementing encryption protocols for cross-institutional data exchange. Each node contains processing capabilities for fluorescence-guided imaging, uncertainty quantification, and expert knowledge integration while maintaining hierarchical knowledge graphs of oncological biomarkers, interventions, and outcomes. The system coordinates domain-specific knowledge through token-space communication and implements an advanced robotic integration system for surgical interventions using spatiotemporal tumor mapping, multi-modal fluorescence imaging, surgical robot coordination, and space-time stabilized mesh management. Key capabilities include wavelength-specific multi-modal fluorescence detection, combined epistemic and aleatoric uncertainty estimation, tensor-based data integration with adaptive dimensionality control, and light cone search for adaptive treatment optimization—all while maintaining strict privacy controls.

The invention discloses an energy storage battery pack equalization control method, which belongs to the field of energy storage battery packs, and comprises the following steps: S1, constructing a multi-physics field-aging coupling model; s2, based on a multi-physical field-aging coupling model, space-time-frequency domain joint state estimation and unbalanced pattern recognition are realized; s3, formulating optimal equalization topology and control parameters according to space-time-frequency domain joint state estimation and an unbalanced mode recognition result; s4, establishing an electric-thermal-fluid multi-physics field coupling control model, and optimizing equalization current regulation and control, liquid cooling flow velocity and cooling fan rotating speed based on the optimal equalization topology and control parameters; and S5, optimizing the full life cycle of the digital twin drive. By adopting the equalization control method for the energy storage battery pack, the efficient coordination of the energy storage battery pack from dynamic modeling, accurate state estimation and intelligent equalization decision to full life cycle management is realized, and the equalization efficiency and the system reliability are remarkably improved.

The invention relates to the technical field of pollutant tracing, and discloses a method and a system for tracing new pollutants in various environmental media based on machine learning. The method comprises the following steps: collecting multivariate environment data to construct a pollutant fingerprint database; performing space-time correlation analysis on the fingerprint database and the environment data, and reconstructing a transmission path; converting the data, the fingerprint database and the path diagram into source node fusion to construct an analytical model, and forming a contribution rate matrix; and positioning the pollution source through the three-dimensional features based on the matrix. According to the method and the device, an intelligent decision-making system based on machine learning can be constructed by integrating multi-source heterogeneous data under a complex environment background, automatic, standardized and precise traceability of new pollutants is realized, and the traceability efficiency and accuracy are improved.

The invention discloses a ligand information generation model training method and device and a ligand information generation method and device, and belongs to the technical field of artificial intelligence. The method comprises the following steps: acquiring sample receptor information and sample ligand information, wherein the binding affinity between a ligand described by the sample ligand information and a receptor described by the sample receptor information is not less than a set affinity; denoising the reference noise data based on the sample receptor information through a to-be-trained neural network model to obtain predicted ligand information; determining a first loss for characterizing a difference between the sample ligand information and the predicted ligand information; and training the neural network model based on the first loss to obtain a ligand information generation model. The reference ligand information can be generated based on the reference receptor information through the ligand information generation model, and the binding affinity between the ligand described by the reference ligand information and the receptor described by the reference receptor information is high.

A method and a system for reconstructing aerosol chemical components based on CNN-BiLSTM-BO, including collecting multi-source environmental observation data through observation equipment, preprocessing and extracting key characteristic variables. The pre-treated multi-source environmental observation data are input into the CNN-BILSTM model for feature analysis, and the CNN-BiLSTM hyperparameters are adjusted by Bayesian optimization algorithm to generate a reconstructed model of aerosol chemical components. After verifying the performance and stability of the reconstructed model, the predicted results of the chemical components of the aerosol are output. On the basis of not relying on traditional chemical analysis technology, the invention can accurately reconstruct various aerosol chemical components, greatly reduce the cost and time of chemical analysis, effectively solve the problems of variable inconsistency, data missing, and spatio-temporal mismatch in multi-source observation data, and automatically adjust hyperparameters through Bayesian optimization algorithm to ensure that the output prediction results are more accurate.

The invention relates to a concrete working performance measurement method and system based on a multi-modal visual large model, and solves the problem that rapid detection of concrete working performance parameters is troublesome, and the method comprises the steps: based on the spatial semantic understanding capability of the multi-modal visual large model, combining a multi-view stereoscopic vision and structured light scanning technology, and calculating the working performance of concrete; reconstructing a three-dimensional geometric structure of the concrete slurry, extracting morphological characteristic parameters, and forming characteristic vectors; inputting the feature vectors into a pre-trained multi-task neural network, fusing the spatial-temporal features and combining a rheological algorithm to identify various working performance parameters; integrating identification results for at least three times by adopting integrated learning, and verifying parameters based on a fluid dynamics basic equation through a fluid simulation platform; and based on the verification result, generating a mix proportion optimization suggestion containing the material components. The method has the advantages that non-contact rapid measurement of concrete working performance parameters is achieved, precision and efficiency are improved, and mix proportion optimization suggestions are provided.

The invention relates to the technical field of data processing, and discloses a pollutant adsorption kinetics analysis method and system based on multi-scale data fusion. The method comprises the steps that macroscopic, mesoscopic and microscopic multi-source data are collected and standardized; feature recognition key parameters are extracted hierarchically; constructing a cross-scale correlation model by using the graph neural network; establishing a multi-scale hierarchical dynamic model; visualizing the adsorption process and constructing a reinforcement learning decision system; and Pareto optimal process parameters are obtained through optimization of a hybrid algorithm. According to the application, a correlation model among macroscopic environment parameters, mesoscopic surface topography and a microstructure is established by a multi-scale data fusion technology, accurate analysis and prediction of adsorption kinetics in the process of treating organic pollutants by coal gangue and persulfate are realized, and a self-adaptive process parameter optimization system is developed based on the analysis and prediction. Therefore, the treatment efficiency is improved, the energy consumption cost is reduced, and efficient removal of pollutants is realized.

The invention provides a river water quality monitoring method based on multi-source remote sensing data, and belongs to the technical field of river water quality monitoring. The method comprises the following steps: establishing an inherent optical characteristic model of a river water body based on a Hybrid water body radiation transmission model, optimizing a calculation path by adopting a shortest path algorithm, and carrying out water body optical component inversion by adopting a quasi-analysis algorithm and a generalized inherent optical characteristic algorithm in combination with a multispectral characteristic enhancement model to obtain absorption coefficients of all components; and constructing a multi-band combination index to realize optical coupling effect decoupling, and applying the fine-tuned water quality parameter inversion basic model to a target river area to output a suspended matter concentration distribution diagram, a chlorophyll concentration distribution diagram and a transparency distribution diagram. The technical problem of low precision of remote sensing inversion of water quality parameters caused by mutual coupling of multiple optical active components in a river water body is solved.

A federated distributed computational system enables secure oncological therapy optimization through multi-expert integration and advanced uncertainty quantification. The system implements a multi-expert integration framework that coordinates domain-specific knowledge through token-space communication for precision oncological treatment, while maintaining secure cross-institutional data exchange. The architecture coordinates multi-scale spatiotemporal synchronization across computational nodes, with each node containing local processing capabilities for fluorescence-guided imaging, uncertainty quantification, and expert knowledge integration. Through a distributed graph architecture, the system enables advanced fluorescence imaging with wavelength-specific targeting, multi-level uncertainty estimation combining epistemic and aleatoric approaches, and multi-scale tensor-based integration with adaptive dimensionality control. The system implements light cone search and planning for adaptive treatment strategy optimization, enabling medical institutions and research organizations to collaborate on complex oncological therapy projects while maintaining strict data privacy controls.

The invention relates to the technical field of water quality monitoring, in particular to an automatic water quality monitoring method and system.The method comprises the steps that multiple pieces of collected water quality monitoring data are combined pairwise, dynamic coupling strength is calculated, a topological network atlas is generated, and automatic extraction and structural characterization of the dynamic coupling relation among complex water quality parameters are achieved; the limitation of dependence on manual feature recognition traditionally is overcome; secondly, matching the topological network atlas with a preset pollution mode feature library, dynamically determining a newly added abnormal mode, and outputting an abnormal feature code set, thereby solving the key defect that a static model cannot recognize an unknown pollution mode; and finally, a water quality monitoring and early warning signal is output by fusing the pollution diffusion prediction result and the abnormal feature code set, so that bidirectional verification of data driving and a mechanism model is realized, and the early warning accuracy of a water quality abnormal phenomenon is remarkably improved.

The invention discloses a dynamic leakage prediction method and system for an old oil and gas pipeline, and the method comprises the steps: collecting pressure, flow and temperature parameters in real time through a multi-source sensor, and recognizing abnormal fluctuation through the combination of time sequence analysis and frequency domain feature extraction; calculating a pipeline state evaluation result based on the material degradation model; establishing a leakage prediction model fusing a wall thickness degradation kinetic equation and an LSTM neural network, calculating a leakage probability by adopting a Monte Carlo method, and generating a diffusion velocity and a concentration gradient through CFD numerical simulation; when the diffusion prediction exceeds a safety threshold value, a control strategy is optimized through fuzzy logic and a genetic algorithm; the verification model is fed back after real-time adjustment, and online learning is carried out through Bayesian optimization; and finally, calibrating the model by using experimental data, and deploying and generating risk early warning. The system comprises a multi-source sensor array, a data processing platform and other modules, and full-chain closed-loop control from sensing to early warning is achieved.

The invention discloses a method and a system for determining the reaction activity of material molecules based on quantum computing, and relates to the technical field of material performance analysis based on quantum computing, and the method comprises the following steps: generating UCCSD (Unified Conduction Cathode Spectroscopy) simulation according to an electronic structure of molecules of a target material; obtaining at least one effective excitation operator based on parameters in the coefficient of each excitation operator in UCCSD simulation and by combining all the excitation operators; constructing a quantum circuit according to all the effective excitation operators; determining energy level distribution of molecules of the target material based on the quantum circuit; and determining the reaction activity of the molecules of the target material according to the energy level distribution of the molecules of the target material. According to the method, in the process of obtaining the effective excitation operator, an ADAPT-VQE algorithm does not need to be executed, so that the analysis cost of the physical and chemical properties of the material can be reduced, and the analysis efficiency of the physical and chemical properties of the material can also be improved.

The invention belongs to the technical field of rock freeze-thaw damage prediction, and relates to a deep learning rock freeze-thaw damage prediction method based on physical constraints, which is used for improving the physical consistency and prediction precision of a rock freeze-thaw damage prediction model. According to the method, a physical constraint formula is introduced into a data-driven deep learning model, and organic unification of data fitting and physical rationality is realized by using an adaptive weight strategy. The prediction method comprises the steps of data acquisition, data set generation, network construction, physical constraint mechanism formula design, rock freezing and thawing experiment observation or theoretical formula derivation, design of a formula reflecting evolution of various physical properties, model training and prediction output. The deep learning rock freeze-thaw damage prediction method based on the physical constraint has the advantages that generalization ability is remarkably improved, physical continuity and consistency are higher, multi-parameter and multi-source data are comprehensively applied, a staged self-adaptive training strategy is adopted, cost and resources are saved, operation is easy and convenient, and application and popularization are convenient.

The invention relates to the field of geological exploration, in particular to an intelligent prospecting prediction method and system for an ore deposit three-dimensional geological model, a terminal and a medium. The method comprises the steps of obtaining multi-source geological data of a target area to construct an ore deposit three-dimensional geological model, inputting the ore deposit three-dimensional geological model into a trained intelligent prospecting prediction model for ore-forming potential analysis, and optimizing the model or generating an intelligent prospecting prediction scheme according to a predicted resource quantity confidence degree condition; when the model is constructed, three-dimensional inversion calculation, element anomaly field construction and the like are carried out, the model can be optimized through transfer learning, exploration data can be accessed in real time to realize dynamic updating, and a multi-target optimization model is established to output an exploration scheme; the invention also relates to a corresponding system, a terminal and a storage medium. The method achieves the technical effects of improving the accuracy and efficiency of prospecting prediction, dynamically optimizing the model according to the actual situation, reasonably planning the exploration scheme, and reducing the exploration cost and risk.

The invention provides a river pollutant traceability method and a river pollutant traceability system. The method comprises the following steps: constructing a potential pollution source feature fingerprint database fused with an LSTM time sequence feature extraction model, carrying out abnormal water quality fingerprint identification on a monitored river reach, if identification is abnormal, collecting an upstream water sample, detecting to obtain a water quality fingerprint, comparing the water quality fingerprint with the abnormal water quality fingerprint, determining a target river reach according to a comparison result, and determining the target river reach according to the comparison result. The method comprises the following steps: sampling all enterprises of a target river reach in real time, comparing detection result data with detection result data of an abnormal water sample, determining potential pollution sources according to a comparison result, determining high-matching candidate sources from the potential pollution sources by utilizing an LSTM (Long Short Term Memory) time sequence feature extraction model, carrying out space transition verification on the high-matching candidate sources, and carrying out space transition verification on the high-matching candidate sources. And determining the pollution source according to the verification result. According to the method, the accuracy, efficiency and result reliability of tracing the river pollutants can be effectively improved, and the scenes of multi-source pollution, intermittent emission and the like of complex rivers can be effectively handled.

The invention discloses a concrete strength remote monitoring method and system suitable for a complex environment, and belongs to the technical field of civil engineering structure health monitoring. The remote monitoring method comprises the following steps: step 1, acquiring performance data of a concrete structure and related environmental factor data, and transmitting multi-source heterogeneous data to a data processing center in real time through a preset wireless communication protocol; step 2, constructing a five-dimensional tensor data structure, and realizing accurate mathematical expression of a complex coupling relationship between environmental factors and material characteristics through tensor decomposition; step 3, capturing nonlinear time-varying characteristics of concrete strength evolution; 4, quantifying the age effect through an intensity development rate index; step 5, based on the intensity development rate change trend, adaptively adjusting the data sampling frequency and monitoring the environmental condition fluctuation; and step 6, evaluating the safety state of the concrete structure in real time, and ensuring safe and reliable operation of the concrete structure in a complex environment.

The invention relates to the field of agricultural fertilization, in particular to a soil carbon nitrogen ratio fused straw returning fertilization optimization method, which comprises the following steps of: performing standardization processing on farmland static characteristic data to obtain a farmland standardization characteristic vector and a characteristic standardization threshold value; performing coupling analysis on the straw returning amount and the soil carbon-nitrogen ratio in the farmland standardized feature vector set to obtain risk factors; performing path gradient integration on the risk potential energy field function to obtain a symmetric path cost gain factor; performing path cost gain correction on the Euclidean distance to obtain adaptive distance measurement; and fuzzy C-means clustering is performed on the farmland standardized feature vectors through adaptive distance measurement to obtain differentiated fertilization management partitions, so that the problem of inaccurate fertilization decision caused by incapability of identifying key feature nonlinear coupling risks in existing management partitions based on Euclidean distance is solved.

The invention relates to the technical field of atmospheric pollutant detection, and discloses a method and a system for detecting excessive emission of atmospheric pollutants. The method comprises the following steps: acquiring pollutant concentration data of multiple monitoring points in a target area to form an original data set; abnormal value detection and correction are carried out on the data set, sensor fault outliers are eliminated, and a preprocessed data set is obtained; extracting concentration change trend characteristics in a preset time window of each monitoring point, and constructing a spatial-temporal characteristic matrix; inputting the matrix into a pollutant diffusion model, calculating a transmission path and strength between monitoring points, and generating a regional transmission network; identifying a potential source region of abnormal fluctuation of pollutant concentration based on a network, and marking the potential source region as a candidate region to be checked; performing multi-scale concentration gradient analysis on the candidate area, and determining a key monitoring area; arranging mobile equipment in the key monitoring area, and collecting high-precision component data; and comparing the data with a standard emission source feature library, matching emission source types of which the similarity exceeds a threshold value, judging whether the emission exceeds the standard or not, and generating a detection report.

The invention relates to the field of civil engineering and artificial intelligence, in particular to a transfer learning optimization system and method for predicting the early-age strength of concrete, and the system comprises a multi-scale data sensing module, a physical information constrained deep neural network module, a formula adaptive transfer learning module, a Bayesian optimization prediction module and a federated learning feedback module. The whole process from data collection to model optimization is achieved, through the system, the concrete strength prediction errors of the extremely early age and the standard age are remarkably reduced to + / -5% and + / -3% respectively, meanwhile, the number of concrete test pieces for testing is reduced by 85%, the material and labor cost is greatly saved, and the method not only improves the prediction precision, but also reduces the construction cost. And through continuous learning and feedback, the prediction model is continuously optimized, and an efficient and economical concrete strength prediction solution is provided for actual engineering.

The invention provides a multi-source data fusion modeling method and system in an aeration process, and is applied to the field of intelligent aeration control in sewage treatment. The method comprises the steps that multi-source time sequence data such as dissolved oxygen, turbidity, flow, temperature, power and pool bottom pressure pulsation signals are collected, dissolved oxygen response lag is calculated through cross-correlation analysis with power change as the reference, time sequence alignment is carried out, and a dissolved oxygen reference interval is predicted by utilizing calibration data in combination with a physical constraint LSTM model; performing spectral analysis on the pressure pulsation signal to extract a gas-liquid coupling characteristic value, and generating a cooperative regulation instruction of the frequency of the blower and the rotating speed of the stirrer based on the information; by means of the scheme, control oscillation caused by lag of the dissolved oxygen sensor can be effectively overcome, online monitoring of bubble form distribution is achieved, the gas-liquid mass transfer efficiency is improved, invalid aeration is avoided, and system energy consumption is remarkably reduced on the premise that stable effluent quality is guaranteed.

The invention discloses an altered mineral analysis-based prospecting target prediction method and system, and relates to the technical field of prospecting target prediction. An altered mineral analysis-based prospecting target prediction system comprises a data acquisition module, a clustering analysis module, an alteration combination discrimination module, a spatial modeling module, a space-time coupling module and a metallogenic evaluation module. According to the method, altered minerals and symbiotic combinations of the altered minerals are subjected to layered clustering treatment by introducing mineral thermodynamic phase diagram constraints, multi-stage superposed alteration information in a complex structure area is effectively analyzed, and a mineral symbiotic combination structure model with cause difference expression ability is established; by constructing cause period labels and forming a time sequence decoupling model, systematic distinguishing of alteration bodies formed under the mineralization effect of different times is achieved, and a time sequence basis is provided for identification of the multi-stage mineralization process.

The invention belongs to the technical field of steel and iron material design, and discloses a stainless steel strength and toughness collaborative optimization method and system based on heterogeneous integration, and the method comprises the steps: constructing a database of stainless steel components, process parameters and mechanical properties; according to the database, establishing a stacked heterogeneous integration model; quantizing contribution weights of input variables of the stacked heterogeneous integrated model to mechanical properties based on an SHAP method, identifying key factors, and setting a multi-target strength and toughness collaborative optimization index to guide an optimization direction; optimal components and processes are screened according to SHAP analysis, a sample is prepared through vacuum melting, hot rolling and heat treatment, the performance is verified according to the ASTM standard, and a final optimization scheme is determined; and a cross-scale digital twinborn verification system is constructed, and collaborative optimization of alloy components, process and macroscopic performance is realized. According to the method, the problems of low efficiency and insufficient generalization ability of a single model of a traditional trial and error method are solved, and an efficient and explainable intelligent optimization scheme is provided for development of high-performance stainless steel.

The invention relates to the technical field of water environment risk monitoring, in particular to a method for evaluating the algal bloom risk of a water body. The method comprises the following steps: collecting historical monitoring data of a to-be-evaluated water body, wherein the historical monitoring data comprises blue-green algae abundance data, water quality data and hydrological data; analyzing the correlation between the cyanobacteria abundance or chlorophyll a concentration and the water quality and hydrological data of the to-be-evaluated water body; hydrological and water quality parameters with the highest correlation with the cyanobacteria abundance or chlorophyll a concentration are screened out; hydrology and water quality parameters of a water body to be evaluated are taken as predictive variables, and cyanobacteria abundance or chlorophyll a concentration is taken as a response variable to construct a Bayesian network model; the weight of each parameter in the Bayesian network model is calculated, and the algal bloom risk probability that the cyanobacteria abundance exceeds a specific threshold value under the given parameter condition is calculated according to the weights. According to the invention, the scene-based probability deduction of the stable period and the dynamic period is realized through the double-branch Bayesian network model, so that the accuracy and timeliness of algal bloom risk assessment are improved.

The invention relates to the technical field of microbial fermentation control, in particular to an automatic microbial reaction fermentation control system and a control method. The method comprises the following steps: collecting real-time microbial environment parameters and identifying a data multi-axis structure, extracting master control environment interval data, eliminating redundant signals to generate standard microbial environment data, defining a fermentation degree contrast template through fermentation historical records, and constructing a microbial fermentation timeline framework. The method comprises the following steps: acquiring standard environmental data, identifying a fermentation state of the standard environmental data, constructing a simulated microbial environmental field by using the standard microbial environmental data, performing global microbial reaction simulation, determining fermentation reaction structure partitions based on the data, performing difference comparison to generate fermentation difference data, and performing compensation simulation by using the difference data. And automatic fermentation compensation control of microorganisms is realized. According to the invention, the intelligent automatic control and optimization of the microbial fermentation process are realized, the fermentation efficiency and stability are obviously improved, and the manual intervention is reduced.

The invention relates to an AI-driven intelligent design and preparation method of an inorganic hydrated salt phase change material, and solves the problem that the traditional technology is mainly based on experience trial and error and single performance optimization and cannot give consideration to multi-performance balance and multi-scene efficient adaptation development requirements of the inorganic hydrated salt phase change material. The method comprises the following steps: acquiring multi-dimensional performance requirements (including phase change temperature, latent heat value and the like) of a material, generating a candidate formula and a prediction result by using a trained Gaussian process regression model, and performing multi-objective optimization to screen out a Pareto optimal formula; and carrying out experimental verification and calculating deviation, retraining the model by complementary data exceeding a threshold value, and determining a final formula after reaching the standard so as to be matched with continuous process large-scale preparation. The method has the advantages that the AI replaces experience trial and error, multi-performance cooperation of materials is achieved, the research and development period is greatly shortened, the cost is reduced, and the method is suitable for multiple energy storage scenes.

The invention relates to the technical field of dairy product production, and discloses a dairy product quality safety detection method and system based on artificial intelligence. The detection method comprises the following steps: S10, sensor layout and initial process mapping; s20, carrying out data preprocessing and wavelet denoising; s30, regression scene construction and model prior; s40, multi-core collaborative optimization of the bitter fish algorithm; s50, carrying out online monitoring and distributed drift correction; s60, pollutant alarm and model feedback are carried out; and S70, at the end of each production stage or cycle, performing global evaluation on the method in the aspects of accuracy, real-time performance, system compatibility and the like. The core innovation of the invention lies in constructing a dynamic frequency domain processing framework and a multi-core self-adaptive modeling mechanism fusing process prior, and effectively solves the problems of incomplete signal noise reduction, risk feature coupling modeling deficiency and the like of a traditional method in a complex production environment.

The invention discloses a multi-agent cooperation molecular optimization method based on large language model driving. The method comprises the following steps: S1, task initialization and input analysis; s2, constructing an intelligent agent cluster; s3, task decomposition and scheduling execution; s4, performing expert optimization and tool calling; s5, performing evaluation and feedback screening; and S6, multi-round optimization and result output: the scheduling agent adjusts an optimization strategy and redistributes tasks according to a feedback result of the step S5, drives the expert agent to execute a next round of optimization operation, circulates the steps until the evaluation agent judges that an optimization target is met, and outputs a final optimization molecule and related attribute information thereof. And outputting an optimized path and an intermediate result for tracing analysis. According to the method, multi-round optimization and evaluation feedback iteration of a molecular structure are realized by fusing the knowledge reasoning ability of a large language model and an efficient interaction mechanism between intelligent agents.

The invention discloses a drug target activation and inhibition relation prediction method based on a depth map neural network, and aims to improve the modeling precision and prediction performance of an activation or inhibition action mechanism between a drug and a target. According to the method, on the basis of a fine-grained graph interaction modeling mechanism, multi-scale structural characteristics of drug molecules and three-dimensional space structural information of protein residue levels are fused, and a heterogeneous interaction graph between drugs and proteins is constructed. The method comprises the following steps: firstly, acquiring a drug-target sample with an activation / inhibition tag through a public database, predicting a protein structure by utilizing AlphaFold2, and constructing a protein residue map and a drug molecular map; multi-scale structure semantic representation is obtained through sub-graph decomposition, atomic-scale feature extraction and graph neural network coding of drug graph features; protein graph node features are combined with context embedding generated by a pre-training language model, DSSP coding, secondary structure spectrum and atomic structure features are constructed, and edge features are designed based on the geometrical relationship between residues. Then, based on constraints such as spatial distance and biochemical similarity, a fine-grained mapping relation between drug atoms and protein residues is established, an interaction graph is constructed, and coding is carried out through a GraphSAGE network; and finally, fusing the interacted multi-source embedding, and completing the prediction of the activation / suppression relationship through a multi-layer perceptron. A cross entropy loss function, an Adam optimizer and hyper-parameter grid search are adopted in model training; in the evaluation stage, five-fold cross validation and an independent test set are adopted, and indexes such as the accuracy rate, the recall rate, the F1 score, the specificity and the Morse correlation coefficient are used for comprehensively evaluating the performance of the model. Experimental results show that compared with an existing method, the method has the advantages that the prediction accuracy and mechanism interpretability are remarkably improved, and the method has good generalization ability and application prospects and is suitable for multiple fields of drug action mechanism research, new drug discovery and the like.

The invention relates to the technical field of pipeline safety monitoring, and discloses an online lossless real-time monitoring system for micro-strain of an in-service natural gas pipeline. A micro-strain data acquisition unit of the system acquires a micro-strain data set on the surface of the in-service natural gas pipeline in real time. And the three-dimensional strain field reconstruction unit receives the data set and executes three-dimensional strain field reconstruction processing to generate strain distribution characteristics of the pipeline. And the life prediction model analysis unit calls a pre-trained life prediction model to carry out nonlinear analysis processing on the strain distribution characteristics, and outputs a residual life prediction value and a key risk area identifier of the pipeline. The environmental factor compensation unit performs environmental factor compensation correction processing on the residual life prediction value to generate a corrected residual life prediction value. And the maintenance strategy generation unit generates a pipeline maintenance strategy set according to the key risk area identifier. According to the invention, real-time and accurate evaluation and intelligent maintenance decision support of the health condition of the pipeline are realized.

The invention discloses a water quality time sequence prediction method of an SSA-VMD-LSTM-XGBoost hybrid model, and belongs to the technical field of water quality monitoring and prediction. Comprising the following steps: (1) data preparation and preprocessing; (2) optimizing the water quality time sequence decomposition of the VMD based on SSA: optimizing a penalty factor and a modal number of the VMD by adopting a sparrow search algorithm (SSA), and decomposing the water quality time sequence into a plurality of sub-components with high stability and low complexity by utilizing the optimized VMD; (3) construction and training of an LSTM-XGBoost hybrid prediction model: constructing a hybrid prediction model fusing long-short term memory (LSTM) and extreme gradient boost (XGBoost), inputting a high-frequency component into the LSTM model, inputting a low-frequency component into the XGBoost model, and finally performing superposition and integration on prediction results of the models; and (4) multi-component prediction result integration and performance verification. According to the method, adaptive optimization of VMD parameters is realized through SSA, the feature extraction and time sequence modeling capability is improved by combining the advantages of LSTM and XGBoost, and the prediction precision and stability of the water quality time sequence are effectively improved.