2538results about "Molecular design" 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 AI-enhanced cellular modeling and simulation platform is a computational system designed to enhance biomedical research and development and personalized medicine and wellness. This platform integrates simulation modeling, machine learning and artificial intelligence, multi-omics data, and sophisticated data fusion and decision-support techniques to create comprehensive models of cellular systems and processes across multiple scales. It enables researchers and clinicians to simulate complex biological interactions, predict disease progression, and design or optimize treatment strategies or medical devices with improved accuracy and efficacy. The system's architecture allows for integration of various components, including real-time data processing, federated learning, and quantum computing enhancements. From personalized drug discovery and cancer therapies to synthetic biology and epidemiological analysis, this platform offers powerful tools for understanding and manipulating cellular systems and bioengineered systems. By bridging the gap between molecular-level interactions between cells and materials and organism-wide effects, it enables significant advancements in healthcare and biological sciences.

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 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 present invention provides a method and intelligent agent for data collection and drug safety signal mining for PMS, which relates to the field of drug monitoring technology, including standardizing PMS data using a medical text pre-training model, and integrating drug molecular characteristics and clinical medication information to construct a multi-layer drug knowledge graph. A heterogeneous graph neural network with a time series feature extraction function is used to represent the graph, and the drug action mechanism rules are integrated into the training process to obtain a node vector representation of multi-dimensional information fusion. Based on the node vector representation, a multi-task learning framework is constructed to simultaneously complete the drug-adverse reaction association probability prediction and risk level prediction, and combine time series analysis to detect dynamic change characteristics to generate candidate signals. Finally, a hierarchical evaluation system is constructed to verify the candidate signal, and its reliability is confirmed in combination with clinical data, the target signal is output, the warning level is determined, and differentiated monitoring cycles and trigger thresholds are set to perform real-time risk warnings.

The invention discloses a genomics-based Parkinson's disease drug target prediction model construction method, and relates to the technical field of drug research and development, and the method comprises the following steps: collecting genomics, transcriptomics and proteomics data related to Parkinson's disease patients, and carrying out quality control and standardization processing; through differential expression analysis and function enrichment, key genes and signal pathways related to Parkinson's disease are identified, and a potential drug target range is determined. By integrating genomics, transcriptomics and proteomics data of patients with Parkinson's disease, molecular mechanisms related to Parkinson's disease can be comprehensively analyzed, multi-target combination is optimized in combination with the ant colony algorithm, the limitation that a traditional single-target model is difficult to capture complex disease network comprehensiveness is effectively overcome, and the method is suitable for popularization and application. The accuracy of target spot prediction is remarkably improved, a more reliable action target spot is provided for drug research and development, and the failure rate of clinical tests is reduced.

The invention discloses a drug combination risk prediction method and device based on multi-source feature fusion and comparative learning, equipment and a medium, and relates to the technical field of drug combination prediction. The drug combination risk prediction method comprises the following steps: acquiring a drug data set; and obtaining a feature map according to the drug data set. And according to the feature map, carrying out adaptive feature extraction on the molecular map structure to obtain molecular map features of the medicine. And defining molecular map features as structural features. And inputting the molecular graph features into a multi-layer cascaded graph convolutional network, extracting high-order topological features in a drug network, and obtaining relation features. According to the drug data set, similarity features are calculated, and interactive embedding features are extracted; according to the structural features and the similarity features, potential correlation and differences between the features are mined through a comparative learning mechanism, and structural comparative learning features and similarity comparative learning features are obtained; and performing feature fusion and feature alignment on the features to obtain fused features. And predicting the drug combination risk according to the fusion features.

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 drug research and development, and discloses a drug-like molecule screening system and method based on deep learning, and the system comprises a physical and chemical characteristic analysis module which is used for calculating molecular descriptors of compounds and generating a visual characteristic distribution chart; and the drug-like molecule screening module integrates a Lipinski rule, a Veber rule, a Ghose rule and a Muegge rule, and supports a user to customize a screening rule. Compound characteristics are comprehensively analyzed through the physical and chemical characteristic analysis module, flexible screening is achieved through the drug-like molecule screening module, toxicity risks are accurately recognized through the toxicity assessment module, the affinity assessment module is combined to assess the binding capacity in multiple ways, and the synthesis feasibility assessment module plans an efficient and low-cost synthesis path. The dynamic feedback optimization module continuously improves the system performance; all the modules work cooperatively, the problems of scattered tools, insufficient precision, low planning efficiency, optimization deficiency and the like in the prior art are effectively solved, the medicine research and development efficiency is greatly improved, and the research and development risk and cost are reduced.

The invention relates to the technical field of computer-aided drug design, in particular to a drug molecule screening and optimizing method based on artificial intelligence prediction, which comprises the following steps: S1, obtaining a dynamic protein conformation set and molecular multi-dimensional characterization: obtaining a dynamic conformation set of a target protein and a physicochemical property spatial distribution diagram of a binding pocket of the dynamic conformation set, a two-dimensional molecular map topological structure and three-dimensional conformation coordinates of the drug molecules are obtained; s2, multi-modal fusion prediction is carried out; s3, generating interpretable optimization guidance; and S4, automatic iterative optimization: performing batch prediction and screening on the new candidate molecular structure, taking the screened optimal molecule as a new starting point, repeatedly executing the interpretability optimization guidance generation step and the step until an iteration termination condition is met, and outputting a final optimized molecule list. Through the multi-modal fusion deep learning model, the interaction strength of the drug molecules and the target protein can be quickly and accurately predicted, and the screening efficiency of the drug molecules is greatly improved.

The present disclosure relates to systems, non-transitory computer-readable media, and methods for utilizing language machine learning model (LLM) as autonomous reasoners to navigate and execute multiple layers of a computerized bio-activity discovery pipeline of a tech-bio exploration system. In particular, the disclosed systems can utilize an LLM that learns to access one or more tech-bio exploration tools to execute one or more processes and / or tasks in a bio-activity discovery pipeline. For instance, the disclosed systems can provide an interactive query prompt interface to enable users to provide tech-bio queries (as prompts) and utilize the LLM with the prompts to execute one or more tasks in the bio-activity discovery pipeline to generate and / or retrieve bio-activity data for the query. Moreover, the disclosed systems can utilize one or more LLMs to autonomously utilize and / or interact with one or more tech-bio tools in the bio-activity discovery pipeline to generate and / or obtain bio-activity data.

The invention discloses a drug resistance prediction method and system based on comparative learning and multi-modal fusion, and the method comprises the steps: firstly generating a molecular map and a molecular fingerprint based on the SMILES of a target drug, and extracting the molecular features of the drug through a comparative learning model constructed through combining a map attention network and a map convolution network; and then, acquiring protein expression, gene expression and metabolic expression data from the target tissue cells, extracting modal features through a deep convolutional network, a Transform encoder and a multi-dimensional attention network, and realizing adaptive fusion of the multi-modal features through a heterogeneous interactive attention mechanism. And finally, jointly inputting the fused multi-modal features and drug molecular features into a multi-layer sensor to realize high-precision prediction of the drug resistance of cells to drugs. By introducing a contrast learning and multi-modal feature fusion mechanism, the characterization capability and prediction precision of the model are effectively improved, and efficient and reliable support can be provided for drug screening and clinical decision making.

Disclosed herein is a method and system to generate 3D models of small molecules. The methods and systems are disclosed for an equivariant shape-based virtual screening operation that generates small molecule 3D structures that fit into and bind to a provided protein pocket. The model is configured to learn from existing 3D structures of small molecules in a data-driven manner using forward diffusion and backward diffusion processes to learn and represent the major characteristics of molecule 3D structures. Additional disclosure relates to the model that is further configured to learn from the 3D model of the protein pocket.

The invention discloses a molecular property prediction large language model construction method based on a knowledge graph. The method comprises a plurality of steps: firstly, acquiring pre-training corpora by using a high-throughput data acquisition technology, including related data such as molecular attributes and metabolic pathways; then, a knowledge graph about fourteen end points is constructed based on the data, and the knowledge graph represents the relation between the molecules and the attributes and the end points of the molecules in a triple form; thirdly, pre-training the large language model by using a LoRA technology, optimizing the model by adopting an incremental learning strategy, and forming an expert large model; then, a triple related to the target endpoint is retrieved from the knowledge graph through the RAG technology, and retrieval results are sorted; and filtering the retrieved triple through cue word design and an expert large model, and extracting key information. And finally, converting the filtered triple list into a natural language, inputting the natural language into an expert large model, generating a prediction result of molecular properties, and providing a reasoning basis. According to the method, the accuracy and efficiency of molecule and endpoint chemical reaction prediction are remarkably improved.

The invention relates to the technical field related to artificial intelligence, in particular to an intelligent medical diagnosis engine based on an AI large model, which comprises an auxiliary diagnosis module for collecting data such as an electronic medical record and a medical image of a patient and predicting an auxiliary result by using an integrated learning method; the drug recommendation module is used for analyzing drug recommendation data by using an AI large model and predicting potential curative effects and side effects of new drugs; and the operation simulation module is used for constructing an operation environment and a human body model in combination with a virtual reality technology. A large amount of medical data can be quickly processed and analyzed through auxiliary diagnosis, the diagnosis time is shortened, gene, physiological and pathological multi-omics data of a patient can be integrated by reducing unnecessary invasive examination and misdiagnosis and drug recommendation, a personalized drug treatment scheme is provided for the patient, and the patient experience is improved. Comprehensive and accurate diagnosis basis and treatment suggestions are provided for doctors; by accurately simulating a real operation scene including mechanical and optical characteristics, a more real training experience is provided for doctors and medical students.

The invention discloses a drug interaction prediction method based on an interaction enhancement graph self-attention mechanism, and belongs to the technical field of drug interaction prediction, and the method comprises the steps: carrying out the modeling of a drug under a local view and a global view, so as to obtain a molecular graph and a motif graph; designing an interaction-enhanced graph Transform module, respectively updating node embedding in two views of the molecular graph through an interaction-enhanced attention mechanism, and fusing through a multi-channel self-adaptive fusion module; enabling the extracted features to pass through a feedforward neural network, a residual connection layer and a normalization layer to obtain a final molecular representation of a molecular graph and a motif graph; designing a dynamic interaction scaling prediction module, and calculating a DDI score; and constructing a drug interaction prediction model, designing a loss function, and optimizing model parameters. According to the invention, the accuracy and stability of DDI prediction can be significantly improved.

The invention belongs to the technical field of deep learning, and discloses a drug and protein interaction prediction model construction method based on multi-modal fusion. Due to the lack of protein three-dimensional data, the three-dimensional data of the protein is subjected to high-accuracy complementation by using a prediction model AlphaFold 2, and for the modal fusion problem, the drug molecules are fused at the atomic level with finer granularity, so that the multi-modal fusion effect is further enhanced, and the multi-modal fusion effect is improved. Protein 1D data and protein 3D data are processed by using Cross-Attention, the processed protein 1D data and protein 3D data are subsequently fused by using Cross-Attention, multi-modal fusion is performed by using Cross-Attention, so that the interaction relationship between modals can be carefully captured, and in a word, the DTI task effect is improved by designing a multi-modal fusion mode.

The invention discloses an unknown pollutant non-target identification method and system based on mass spectrum and a generative model, and is applied to the technical field of environmental monitoring and analytical chemistry. The method comprises the following steps: collecting mass spectrum data of a water body sample to be detected; preprocessing the original mass spectrum data, and outputting standardized features; inputting the standardized features into a pre-trained generative model to generate a plurality of candidate molecular formulas; using chemical and physical constraints to eliminate candidate molecular formulas which do not conform to rules; executing a rule-driven algorithm to obtain candidate pollutant molecular structures; carrying out comprehensive scoring and sorting on candidate pollutant molecular structures through chemical prior and environmental prior; and semi-quantitative or relatively quantitative concentration determination is carried out. According to the method, a rule-driven expert system and a data-driven generation model are combined, unknown pollutants which do not exist in a standard library can be effectively recognized and analyzed, and full-process automatic processing from original mass spectrum data to pollutant structures and concentrations is achieved.

A system is disclosed for encoding a data string of a first modality into a hierarchical tokenized representation for processing by a text-based deep neural network (DNN) trained on a second modality. The data string comprises multiple units, each having one or more attributes. Each attribute is represented in the tokenized string as a sequence of hierarchical tokens, with a first hierarchical token encoding one or more most significant bits and a subsequent hierarchical token encoding one or more less significant bits. The DNN processes the data string bidirectionally, across the sequence of units and within the token hierarchy, to select tokens that capture attribute information. The selected hierarchical tokens output by the DNN from a representation of the original data string that preserves attribute detail while enabling cross-modal processing using models trained on text.

The invention discloses a small molecule ligand drug screening method and system based on affinity prediction, and belongs to the technical field of biological medicine. The invention aims to solve the technical problem of low drug screening precision caused by molecular expression limitation, geometric invariance deficiency and insufficient multi-modal information fusion when virtual drug screening is carried out by using protein-ligand affinity. Comprising the following steps: acquiring ligand and protein structure information, and preprocessing to obtain coordinates and a feature matrix of ligand / pocket / residue; performing comprehensive representation, multi-feature flow self-adaption, geometric algebraic multi-layer perception and feature alignment processing on the feature matrix to obtain corresponding feature space representation; performing cross attention fusion and multi-scale interactive learning processing on the feature space representation in sequence to obtain fusion features; inputting the fused features into a multi-scale interactive learning module, and outputting final features; and finally, predicting the binding affinity of the ligand and the protein according to the fusion characteristics to obtain a binding affinity value.

The invention discloses a molecular property prediction method based on a molecular line graph structure. The method comprises the following steps: firstly, collecting SMILES molecular formulas of drug molecules, and carrying out pretreatment to extract molecular fingerprints and molecular descriptors; then, the molecular line graph structure serves as model input, feature representation of a molecular line graph is calculated through a graph neural network MolGraphTrans based on Transformer, and molecular properties are predicted. According to the method, substructure masks, a multi-head attention mechanism, path coding and distance coding are introduced, so that molecular structure characteristics can be better captured. And finally, the prediction performance is optimized through a low-rank linear layer and a multi-head attention layer. Compared with the prior art, the accuracy and efficiency of molecular property prediction are improved, and the method is suitable for drug screening and optimization.

Disclosed is an apparatus for generating a product passport, the apparatus comprising: one or more computing node(s) and one or more computer-readable media having thereon computer-executable instructions that are structured such that, when executed by the one or more computing node(s), cause the apparatus to perform the following steps:receiving a request to provide a first decentral identifier associated with at least one first physical entity of a product supply chain and / or a recycling product chain;in response to the request, providing the first decentral identifier associated with the at least one first physical entity of the product supply chain and / or the recycling product chain;generating a product passport including the first decentral identifier and data related to the at least one first physical entity of the product supply chain and / or the recycling product chain;providing the product passport for access by a data consuming service under control of a data providing service associated with a data owner.

The embodiment of the invention discloses an intelligent prediction method and device for adverse drug reaction based on multi-source data fusion, relates to the technical field of drug-gene-adverse drug reaction neural networks, and aims to solve the problem of low ADR prediction performance due to lack of a more effective feature analysis method and design of a more efficient model in the prior art. The method comprises the following steps: acquiring multi-source data; performing standardization processing on the multi-source data, constructing drug descriptor features, and obtaining a drug similarity vector set; constructing adverse drug reaction descriptor features, and obtaining an adverse drug reaction similarity vector set; and training the target adverse drug reaction intelligent prediction model based on the drug similarity vector set and the adverse drug reaction similarity vector set, and after training is completed, predicting an adverse reaction generated when a target drug is applied to a target individual based on the target adverse drug reaction intelligent prediction model.

The invention discloses a drug-drug interaction prediction method based on a drug flow sub-graph, and relates to the technical field of bioinformatics, and the method comprises the steps: data preparation: collecting a reference data set including drug-drug interaction, and introducing an external knowledge graph for adaptability preprocessing; constructing a model: constructing a drug-drug interaction prediction model, and training by using the preprocessed reference data set; and effect prediction: inputting a target drug into the drug-drug interaction prediction model, and outputting a drug-drug interaction prediction result through the drug-drug interaction prediction model. The structure and semantic information of the drug flow sub-graph are fully utilized, accurate prediction of drug interaction is realized, and the prediction efficiency is improved. And the interpretability of the drug-drug interaction prediction model is improved.

The invention is applicable to the technical field of drug research and development, and provides a lead compound discovery method based on a large language model, which comprises the following steps: determining a target spot and constructing an initial compound library; generating fragments and forming an initial fragment library; calculating the frequency of occurrence of the fragments and the affinity contribution degree of the fragments to the target protein, and updating the fragment library; fragment sampling weight calculation and candidate fragment selection; the large language model generates molecules according to the candidate fragments; evaluating the quality of the generated molecules and updating the molecule library; and repeating the cycle until a preset iteration round number is reached. A fragment-based drug design method is combined with the large language model, rich domain knowledge of the large language model is used for replacing human experts to guide drug design, fragments are used as prompts to stimulate the internal potential of the large language model, the advantages of the two methods complement each other, exploration of the whole chemical space is completed, and the drug design efficiency is improved. The lead compound reaching the human expert level is designed in actual use, and a new technical means is provided for drug research and development.

A federated distributed computational system enables secure drug discovery and resistance tracking through hybrid simulation capabilities. The system implements a hybrid simulation orchestrator that coordinates molecular dynamics simulations with machine learning models for drug discovery analysis, 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 molecular dynamics simulation and resistance pattern detection. Through a distributed graph architecture, the system enables real-world clinical data integration, resistance evolution tracking, and multi-scale tensor-based analysis with adaptive dimensionality control. The system implements real-time drug response prediction through multi-modal data analysis, enabling pharmaceutical companies and research institutions to collaborate on complex drug discovery projects while maintaining strict data privacy controls.

The invention provides a multi-modal protein design method, device and system and a storage medium thereof, and relates to the technical field of protein design and machine learning. The multi-modal protein design method comprises the following steps: acquiring original sequence information of a target protein; determining a mutable candidate region of the target protein according to the original sequence information; obtaining a candidate protein sequence recommendation set by utilizing a zero sample scoring model based on the mutable candidate region and the original sequence information; and performing clustering dimension reduction processing on the candidate protein sequence recommendation set according to a zero sample scoring model, and performing sampling screening according to hidden space representation to obtain a target mutant protein sequence. The multi-modal protein design method provided by the invention shows remarkable advantages in the aspects of high efficiency, multi-objective optimization ability, small sample adaptability, generalization ability, optimization efficiency, flexibility, expandability and the like, and can be widely applied to protein design and optimization in the fields of biomedicine, industrial catalysis, material science and the like.

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.