Chiral molecule prediction method, device, equipment, storage medium and program product

Abstract

The invention relates to a chiral molecule prediction method and device, computer equipment, a computer readable storage medium and a computer program product. The method comprises the following steps: obtaining quantum dot information of a to-be-modified quantum dot; and based on the quantum dot information and a preset performance condition, predicting a chiral modification process of the to-be-modified quantum dot, and determining a target chiral quantum dot meeting the preset performance condition and a target chiral molecule used for synthesizing the target chiral quantum dot. By adopting the method, the chiral molecule screening efficiency can be improved.

Description

Technical Field

[0001] The present application relates to the technical field of quantum dot surface modification, and in particular to a chiral molecule prediction method, device, computer equipment, computer-readable storage medium and computer program product. Background Art

[0002] Quantum dots have advantages such as high fluorescence quantum yield, good chemical stability and adjustable emission wavelength, but their lack of selectivity and insufficient biological stability have limited their applications in bioimaging, optoelectronic devices, biomarkers, environmental monitoring and pollutant treatment. Chiral modification of quantum dots can overcome the above defects and give them chiral optical activity, enabling them to perform highly selective detection of specific chiral molecules and improve the sensitivity and accuracy of detection.

[0003] In traditional technology, the screening of chiral molecules mainly relies on chemical synthesis and screening. That is, first, a variety of test schemes are formulated through complex experimental design, and then the performance is verified and the test schemes are debugged one by one in the laboratory, and finally the chiral molecules that meet the actual needs are screened out.

[0004] However, traditional methods usually require a large number of comparative experiments to screen out chiral molecules that meet actual needs for chiral modification, which is inefficient. Summary of the invention

[0005] Based on this, it is necessary to provide a chiral molecule prediction method, apparatus, computer equipment, computer-readable storage medium and computer program product that can improve the efficiency of chiral molecule screening in order to address the above technical problems.

[0006] In a first aspect, the present application provides a chiral molecule prediction method, comprising:

[0007] Acquire quantum dot information of the quantum dots to be modified;

[0008] Based on the quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0009] In one embodiment, based on quantum dot information and preset performance conditions, predicting the chiral modification process of the quantum dot to be modified, determining the target chiral quantum dot that meets the preset performance conditions, and the target chiral molecule used to synthesize the target chiral quantum dot, includes:

[0010] Get synthesis path information;

[0011] Based on quantum dot information, synthesis path information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0012] In one embodiment, the prediction process of the chiral modification process of the quantum dot to be modified is performed by a chiral molecule prediction model; based on the quantum dot information and the preset performance conditions, the chiral modification process of the quantum dot to be modified is predicted, and after the target chiral quantum dot that meets the preset performance conditions and the target chiral molecule used to synthesize the target chiral quantum dot are determined, the following further comprises:

[0013] Obtaining performance prediction results and performance measurement results of target chiral quantum dots, wherein the performance prediction results are obtained by a chiral molecule prediction model based on quantum dot information prediction, and the performance measurement results are obtained by detecting the processed target chiral quantum dots with a performance detection device;

[0014] According to the performance prediction results and the actual performance test results, the chiral molecule prediction model is optimized.

[0015] In one embodiment, obtaining the measured performance results of the target chiral quantum dots includes:

[0016] Controlling the chiral modification processing device, using the target chiral molecules to perform chiral modification processing on the quantum dots to be modified, to obtain the target chiral quantum dots;

[0017] The performance detection device is controlled to perform performance detection on the target chiral quantum dots to obtain the performance measurement results of the target chiral quantum dots.

[0018] In one embodiment, the quantum dot information includes quantum dot property information and quantum dot modification knowledge information; obtaining the quantum dot information of the quantum dot to be modified includes:

[0019] The quantum dot property information of the quantum dot to be modified is obtained, and the quantum dot modification knowledge information corresponding to the quantum dot property information is queried from a preset knowledge base, wherein the quantum dot property information includes at least one of quantum dot size information, quantum dot surface characteristic information and quantum dot crystal structure information.

[0020] In one embodiment, the quantum dots to be modified include cadmium selenide quantum dots; the preset performance conditions include preset bioimaging performance conditions, wherein the preset bioimaging performance conditions include at least one of preset optical performance conditions, preset biocompatibility conditions, and preset targeting conditions; the prediction process of the chiral modification process of the quantum dots to be modified is performed by a chiral molecule prediction model, and the chiral molecule prediction model includes a prediction layer and an output layer;

[0021] Based on the quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined, including:

[0022] Through the prediction layer, based on the quantum dot information, the chiral modification process of the quantum dots to be modified is predicted, and multiple chiral quantum dots, the chiral molecules used to synthesize each chiral quantum dot, and the prediction results of the bioimaging performance corresponding to each chiral quantum dot are determined;

[0023] Through the output layer, based on the prediction results of each bio-imaging performance, a target chiral quantum dot that meets the preset bio-imaging performance conditions is selected from each chiral quantum dot, and the chiral molecule used to synthesize the target chiral quantum dot is determined as the target chiral molecule.

[0024] In a second aspect, the present application also provides a chiral molecule prediction device, comprising:

[0025] An acquisition module, used to acquire quantum dot information of the quantum dots to be modified;

[0026] The prediction module is used to predict the chiral modification process of the quantum dots to be modified based on the quantum dot information and preset performance conditions, determine the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots.

[0027] In a third aspect, the present application further provides a computer device, including a memory and a processor, wherein the memory stores a computer program, and when the processor executes the computer program, the following steps are implemented:

[0028] Acquire quantum dot information of the quantum dots to be modified;

[0029] Based on the quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0030] In a fourth aspect, the present application further provides a computer-readable storage medium having a computer program stored thereon, and when the computer program is executed by a processor, the following steps are implemented:

[0031] Acquire quantum dot information of the quantum dots to be modified;

[0032] Based on the quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0033] In a fifth aspect, the present application further provides a computer program product, including a computer program, which implements the following steps when executed by a processor:

[0034] Acquire quantum dot information of the quantum dots to be modified;

[0035] Based on the quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0036] The chiral molecule prediction method, device, computer equipment, computer readable storage medium and computer program product obtain the quantum dot information of the quantum dot to be modified, and then predict the chiral modification process of the quantum dot to be modified based on the quantum dot information and the preset performance conditions, determine the target chiral quantum dot that meets the preset performance conditions, and the target chiral molecule used to synthesize the target chiral quantum dot, and realize the chiral modification processing scheme design process for the quantum dot to be modified, and can determine the target chiral molecule used to process the target chiral quantum dot that meets the preset performance conditions. The relevant personnel or processing equipment use the target chiral molecule to modify the surface of the quantum dot to be modified, and can process the target chiral quantum dot that meets the actual processing requirements and the preset performance conditions. Compared with the traditional laboratory design method, the present application can automatically simulate and predict the performance information of multiple chiral modification processing schemes in a shorter time, so as to more quickly screen out the target chiral quantum dot that meets the preset bioimaging performance conditions and the target chiral molecule used to process the target chiral quantum dot, reduce the number of repeated and invalid experiments, and shorten the screening time of the target chiral molecule, thereby effectively improving the efficiency of screening chiral molecules. BRIEF DESCRIPTION OF THE DRAWINGS

[0037] In order to more clearly illustrate the technical solutions in the embodiments of the present application or the related technologies, the drawings required for use in the embodiments of the present application or the related technical descriptions will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other related drawings can be obtained based on these drawings without paying creative work.

[0038] Figure 1 is a schematic diagram of a process for predicting chiral molecules in one embodiment;

[0039] Figure 2 is a schematic diagram of a process for predicting chiral molecules in another embodiment;

[0040] Figure 3 is a structural block diagram of a chiral molecule prediction device in one embodiment;

[0041] Figure 4FIG. 4 is a diagram showing the internal structure of a computer device in one embodiment. DETAILED DESCRIPTION

[0042] In order to make the purpose, technical solution and advantages of the present application more clearly understood, the present application is further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain the present application and are not used to limit the present application.

[0043] In an exemplary embodiment, Figure 1 As shown, a chiral molecule prediction method is provided. This embodiment uses the method applied to a terminal as an example, wherein the terminal may be, but is not limited to, various personal computers, laptops, smart phones, tablet computers, Internet of Things devices and portable wearable devices. The Internet of Things devices may be smart speakers, smart TVs, smart air conditioners, smart car devices, projection devices, etc. Portable wearable devices may be smart watches, smart bracelets, head-mounted devices, etc. The head-mounted devices may be virtual reality (VR) devices, augmented reality (AR) devices, smart glasses, etc. It is understandable that the method may also be applied to a server, and may also be applied to a system including a terminal and a server, and may be implemented through the interaction between the terminal and the server. In this embodiment, the method includes the following steps S10-S20. Among them:

[0044] Step S10, obtaining quantum dot information of the quantum dots to be modified.

[0045] Wherein, quantum dots may refer to nanoscale semiconductor materials, and their diameter is usually between 1 and 10 nanometers. The quantum dots to be modified may refer to quantum dots that need to be surface-modified in order to expand the scope of application and improve performance. The quantum dots to be modified may be at least one of cadmium sulfide quantum dots, cadmium selenide quantum dots, copper sulfide quantum dots and gallium sulfide quantum dots.

[0046] In one embodiment, the quantum dots to be modified include cadmium selenide quantum dots; the preset performance conditions include preset bioimaging performance conditions, wherein the preset bioimaging performance conditions include at least one of preset optical performance conditions, preset biocompatibility conditions and preset targeting conditions.

[0047] Cadmium selenide (CdSe) quantum dots can refer to semiconductor nanoparticles composed of cadmium and selenium elements and with a size in the nanoscale range. CdSe quantum dots have a high fluorescence quantum yield and a long fluorescence lifetime. When excited, they can emit very strong fluorescence signals and obtain clear imaging effects even at low concentrations. Therefore, they are widely used in biological imaging and fluorescent labeling. However, CdSe quantum dots have the defects of insufficient chiral recognition ability, biocompatibility and targeting in the application of biosensors and bioimaging. Chiral modification of CdSe quantum dots can overcome the above defects, give them chiral optical activity, enable them to specifically recognize and detect chiral molecules, and improve the specificity and sensitivity of detection. At the same time, chiral modification can also improve their biocompatibility and stability, reduce toxicity and aggregation tendency in biological environments, and make them more suitable for biomedical applications such as high-precision biosensing and cell imaging.

[0048] The bioimaging performance condition may refer to the conditions that the bioimaging properties of the target chiral quantum dots obtained after modification need to meet. For example, the bioimaging performance condition may be the highest bioimaging property information, or three conditions with higher bioimaging property information, etc.

[0049] The bio-imaging characteristic information may include at least one of optical performance, biocompatibility and targeting, etc., and the bio-imaging performance condition may include a combination of one or more of the optical performance condition, biocompatibility condition and targeting condition. As an example, the bio-imaging characteristic information may be a result of a comprehensive evaluation based on multiple of the optical performance condition, biocompatibility condition and targeting condition, and the comprehensive scoring result is used as the bio-imaging characteristic information. In this way, a comprehensive score may be performed based on multiple of the optical performance, biocompatibility and targeting of the chiral quantum dots, and the target chiral modification result may be determined by comparing the comprehensive score and the comprehensive conditions. As another example, the priorities of the optical performance conditions, biocompatibility conditions, and targeting conditions may also be pre-set. When determining the target chiral modification result, they are compared in order of priority. For example, if the priorities are from high to low as the optical performance conditions, biocompatibility conditions, and targeting conditions, the optical performance conditions are the five with the highest optical performance, the biocompatibility conditions are the three with the highest biocompatibility, and the targeting conditions are the two with the highest targeting, then the five with the highest optical performance may be selected from a large number of chiral modification results, and then the three with the highest biocompatibility may be selected from these five chiral modification results, and then the two with the highest targeting may be selected from these three chiral modification results as the final target chiral modification result.

[0050] Quantum dot information may refer to information related to quantum dots to be modified, and may include at least one of quantum dot identification information, quantum dot property information, and quantum dot modification knowledge information. Quantum dot identification information may include the name and number of the quantum dot. Quantum dot property information may refer to information about quantum dots that have been determined in the chiral modification process currently required for prediction, including at least one of quantum dot size information, quantum dot surface property information, and quantum dot crystal structure information. Quantum dot property information may be determined based on actual processing requirements. For example, since the size of quantum dots can directly affect their luminescent wavelength and the ability to penetrate biological tissues, the specific size or size range of the quantum dots to be modified can be directly determined when the demand for penetration ability is known in actual application scenarios.

[0051] For example, when a user has a need to design a chiral modification processing plan, the user can send quantum dot information of the quantum dots to be modified to the terminal through information input operation; the terminal can receive the quantum dot information sent by the user.

[0052] Step S20, based on the quantum dot information and preset performance conditions, predict the chiral modification process of the quantum dots to be modified, determine the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots.

[0053] The chiral modification process can refer to the process of chemically modifying or transforming the quantum dots to be modified using chiral molecules at the molecular level. A chiral molecule can refer to a molecule with a chiral center that cannot be completely overlapped with its mirror image. The chiral center can be an asymmetric carbon atom or other types of atoms or molecular structures, such as amino acids, sugars, nucleic acids, etc. The screening of chiral molecules is an important step in the design of chiral modification processing schemes. Different chiral configurations may lead to different biological activities, pharmacological effects or toxicity. The screening of chiral molecules has an important influence on the performance of chiral quantum dots. The preferred chiral molecules help to improve the purity and safety of the product, optimize the synthesis route to improve the yield and selectivity, reduce costs and meet regulatory requirements.

[0054] For example, after obtaining the quantum dot information, the feasible chiral modification process of the quantum dot to be modified can be inferred based on the quantum dot information through model algorithms, digital simulations, logical reasoning programs, etc., to determine the chiral quantum dots obtained after multiple modifications, the chiral molecules corresponding to each chiral quantum dot, and the performance prediction results corresponding to each chiral quantum dot, and then according to the performance prediction results corresponding to each chiral quantum dot, one or more chiral quantum dots that meet the preset performance conditions are selected from each chiral quantum dot as the target chiral quantum dot, and the chiral molecules corresponding to the target chiral quantum dot are determined as the target chiral molecules. Among them, the performance prediction results can be used to characterize the performance of the predicted chiral quantum dots.

[0055] In some feasible embodiments, based on quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules for synthesizing the target chiral quantum dots are determined. It may also include: obtaining processing requirement information, and based on the processing requirement information, quantum dot information and preset performance conditions, predicting the chiral modification process of the quantum dots to be modified, determining the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules for synthesizing the target chiral quantum dots.

[0056] The processing requirement information may refer to other information in the chiral modification processing scheme of the quantum dots to be modified, in addition to the quantum dot information, which may be determined based on actual processing requirements and actual conditions.

[0057] The chiral modification processing scheme of the quantum dots to be modified may refer to the process of introducing chiral molecules or chiral structures into the surface or interior of the quantum dots to be modified by chemical methods, thereby giving them chiral optical activity. The chiral modification processing scheme of the quantum dots to be modified contains a large amount of information, and illustratively, may include at least one of a chiral modification formula and a synthesis path. The chiral modification formula may include at least one of the type, ratio, and properties of the synthetic raw materials, and the synthetic raw materials may include the quantum dots to be modified and the chiral molecules, and may also include processing aids such as solvents and catalysts required in the chiral modification process. The synthesis path may include at least one of the synthesis steps, the equipment used in each synthesis step, and the process parameters of each synthesis step.

[0058] In an exemplary embodiment, the processing requirement information includes at least one of chiral molecule requirement information, synthesis route information and performance testing conditions; wherein the chiral molecule requirement information includes at least one of chiral molecule configuration information, chiral molecule reactivity information and chiral molecule binding mode information; the synthesis route information includes at least one of bio-imaging temperature conditions, bio-imaging solvent conditions and bio-imaging acid-base conditions; the performance testing conditions include at least one of performance testing temperature conditions, performance testing solvent conditions and performance testing acid-base conditions.

[0059] Among them, the chiral molecule requirement information may refer to the relevant information of the chiral molecule required for chiral modification of the quantum dots to be modified that can be determined before the prediction, and may include at least one of the chiral molecule configuration information, chiral molecule reactivity information and chiral molecule binding mode information, wherein the chiral molecule binding mode may refer to the binding mode between the chiral molecule and the copper sulfide quantum dot, such as coordination binding, covalent bond binding, adsorption, etc. The synthesis path information may refer to the process parameters in the synthesis process of the chiral molecule and the quantum dots to be modified that can be determined before the prediction, and may include at least one of the synthesis equipment, synthesis steps, environmental conditions of each synthesis step, and operation time of each synthesis step. The performance detection conditions may refer to the environmental conditions of the target chiral quantum dots obtained after modification in the application process that can be determined before the prediction. Based on the environmental conditions of the target chiral quantum dots in the application process, the environmental conditions for the performance detection of the target chiral quantum dots can be determined. By unifying the performance detection conditions, the difference between the performance detection results and the prediction results can be made to more accurately reflect the prediction effect of the model.

[0060] In some feasible implementations, based on quantum dot information and preset performance conditions, the chiral modification process of the quantum dot to be modified is predicted. In addition to determining the target chiral quantum dot that meets the preset performance conditions and the target chiral molecule used to synthesize the target chiral quantum dot, the chiral modification result can also be obtained. The chiral modification result can refer to all or part of the chiral modification processing scheme that can realize the chiral modification of the quantum dot to be modified. For example, the chiral modification result can be a complete chiral modification processing scheme including quantum dot information, or it can also be a predicted and determined part of the chiral modification processing scheme, or it can also be a user-specified output part of the chiral modification processing scheme. It can be determined specifically according to actual conditions, and this embodiment does not limit this.

[0061] In some feasible embodiments, the chiral modification results may include: dispersing 0.01 moles of cadmium selenide nanocrystals in an appropriate amount of deionized water, and adjusting the pH value of the solution to 8.0 under nitrogen protection; dissolving L-cysteine ​​or D-cysteine ​​in water; adding 0.05 moles of a solution of L-cysteine ​​or D-cysteine ​​to the quantum dot solution to be modified, and stirring the reaction at 25°C for 12 hours; obtaining pure chiral quantum dots by centrifugation and washing, and the chiral quantum dots are chiral cadmium selenide-cysteine ​​complexes.

[0062] In some feasible embodiments, the target chiral modification result may include at least one of a chiral modification formula and a synthesis path. After determining the chiral modification formula and the synthesis path, the corresponding synthesis raw materials can be obtained according to the chiral modification formula, and then the synthesis raw materials are processed according to the synthesis path to perform chiral modification on the quantum dots to be modified, thereby obtaining the modified target chiral quantum dots.

[0063] In some feasible implementations, the processing requirement information may also include part of the chiral modification formula and synthesis path. For example, if the user wants to modify the quantum dots to be modified with cysteine, cysteine ​​can be used as one of the processing requirement information, and then the chiral type and synthesis path of cysteine, etc., and other information in the chiral modification processing scheme other than the processing requirement information can be predicted. For another example, if the user's current processing hardware conditions are limited and he wants to process based on the current processing hardware conditions, and the processing hardware conditions will restrict the synthesis path, then the current processing hardware conditions can be used as one of the processing requirement information, and the model can be used to determine the chiral modification formula and synthesis path that can be used under the current processing hardware conditions.

[0064] The target chiral modification result may refer to a chiral modification result that meets a preset performance condition. The target chiral modification result may be used to guide the chiral modification processing of the quantum dots to be modified, and process the target chiral quantum dots with better performance.

[0065] In some feasible embodiments, after obtaining the target chiral modification result, relevant personnel or processing equipment can perform chiral modification on the quantum dots to be modified based on the target chiral modification result to obtain the target chiral quantum dots.

[0066] In the above-mentioned chiral molecule prediction method, by obtaining the quantum dot information of the quantum dot to be modified, and then based on the quantum dot information and the preset performance conditions, predicting the chiral modification process of the quantum dot to be modified, determining the target chiral quantum dot that meets the preset performance conditions, and the target chiral molecule used to synthesize the target chiral quantum dot, the chiral modification processing scheme design process for the quantum dot to be modified is realized, and the target chiral molecule used to process the target chiral quantum dot that meets the preset performance conditions can be determined. The relevant personnel or processing equipment uses the target chiral molecule to modify the surface of the quantum dot to be modified, and the target chiral quantum dot that meets the actual processing requirements and the preset performance conditions can be processed. Compared with the traditional laboratory design method, the present application can automatically simulate and predict the performance information of multiple chiral modification processing schemes in a shorter time, so as to more quickly screen out the target chiral quantum dot that meets the preset bioimaging performance conditions and the target chiral molecule used to process the target chiral quantum dot, reduce the number of repeated and invalid experiments, shorten the screening time of the target chiral molecule, and effectively improve the efficiency of screening chiral molecules.

[0067] In an exemplary embodiment, based on quantum dot information and preset performance conditions, predicting the chiral modification process of the quantum dots to be modified, determining the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots, include:

[0068] Get synthesis path information;

[0069] Based on quantum dot information, synthesis path information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0070] It should be noted that there are many methods for chiral modification, but with the difference in actual application requirements and actual processing conditions, the chiral modification processes that can actually be completed may be limited. For example, if the chiral modification process of the determined target chiral molecule cannot be achieved through the existing processing equipment when there is currently existing processing equipment and there is no extra cost to replace the processing equipment, then the practicality is low.

[0071] Among them, the synthesis path information may refer to the process parameters in the synthesis process of the chiral molecule and the quantum dots to be modified that can be determined before the prediction, and may include at least one of the synthesis equipment, synthesis steps, environmental conditions of each synthesis step, and operation time of each synthesis step.

[0072] Illustratively, after obtaining quantum dot information and synthesis path information, a feasible chiral modification process of the quantum dots to be modified can be inferred based on the quantum dot information and synthesis path information through model algorithms, digital simulations, logical reasoning programs, etc., to obtain multiple chiral quantum dots and the performance prediction results corresponding to each chiral quantum dot. Then, based on the performance prediction results corresponding to each chiral quantum dot, one or more chiral quantum dots that meet preset performance conditions are selected from the various chiral quantum dots as target chiral quantum dots.

[0073] In this embodiment, by predetermining the synthesis path information as a prerequisite, the prediction process can be guided to predict more practical target chiral molecules. On the other hand, it can also save prediction resources for these chiral modification processes that are difficult to actually implement, improve the efficiency of chiral molecule prediction, and reduce the cost of chiral molecule prediction.

[0074] In an exemplary embodiment, the prediction process of the chiral modification process of the quantum dot to be modified is performed by a chiral molecule prediction model, such as Figure 2 As shown, based on the quantum dot information and the preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined, and steps S30 to S40 are also included. Among them:

[0075] Step S30, obtaining the performance prediction results and performance measurement results of the target chiral quantum dots, wherein the performance prediction results are obtained by a chiral molecule prediction model based on quantum dot information prediction, and the performance measurement results are obtained by detecting the processed target chiral quantum dots through a performance detection device.

[0076] Among them, the performance prediction result can refer to the performance information of the target chiral quantum dots predicted by the chiral modification macromodel, which can be predicted by the chiral modification macromodel based on the quantum dot information. The performance measured result can refer to the performance information obtained by testing the target chiral quantum dots actually processed through experiments, which can be obtained by relevant personnel or processing equipment actually processing the target chiral quantum dots based on the target chiral modification results, and then testing the performance of the actually processed target chiral quantum dots.

[0077] Illustratively, after the chiral molecule prediction model outputs the target chiral modification result, relevant personnel or processing equipment actually processes the target chiral quantum dots based on the target chiral modification result, and then performs performance testing on the actually processed target chiral quantum dots to obtain the actual performance measurement results; simultaneously, the performance prediction results calculated by the chiral molecule prediction model during the prediction process can be obtained.

[0078] Step S40, optimizing the chiral molecule prediction model according to the performance prediction results and the performance measurement results.

[0079] Exemplarily, by comparing the difference between the performance prediction results and the actual performance measured results, the model prediction loss can be calculated based on the difference between the performance prediction results and the actual performance measured results, and then the chiral molecule prediction model can be optimized based on the model prediction loss through back propagation.

[0080] It is understandable that the chiral molecule prediction model in the actual application process has been optimized, and further optimization in the actual application process can be performed after each prediction, or can be performed regularly at intervals. For example, the performance prediction results and performance measurement results are collected every week or every month, and the data generated in these application processes are used to further optimize the chiral molecule prediction model on a weekly or monthly basis.

[0081] In this embodiment, by collecting data and performing further optimization during the application of the chiral molecule prediction model, the defect of insufficient data in the training stage can be compensated, and the model performance and the accuracy of chiral modification can be further improved.

[0082] In an exemplary embodiment, obtaining the measured performance results of the target chiral quantum dots includes steps S31 to S32.

[0083] Step S31, controlling the chiral modification processing device to perform chiral modification processing on the quantum dots to be modified using the target chiral molecules to obtain the target chiral quantum dots.

[0084] Herein, the chiral modification processing device may refer to a device capable of performing chiral modification processing.

[0085] For example, after the target chiral molecule is determined by the chiral molecule prediction model, the chiral modification processing device can be controlled to perform chiral modification processing on the quantum dots to be modified using the target chiral molecule to obtain the target chiral quantum dots.

[0086] As an example, the chiral modification processing device may include a weighing module, a stirring module, a centrifugal module and a washing module; the chiral molecule prediction model may also output a target chiral modification result, the target chiral modification result includes a chiral modification formula and a synthesis path, the synthesis path includes stirring process parameters, centrifugal process parameters and washing process parameters; the chiral modification processing device is controlled to use the target chiral molecule to perform chiral modification processing on the quantum dots to be modified to obtain the target chiral quantum dots, including: according to the chiral modification formula, controlling the weighing module to weigh the synthetic raw materials required for the chiral modification processing, and adding them to the container of the stirring module, and then, according to the stirring process parameters, controlling the stirring module to stir the synthetic raw materials, and transferring the stirred materials to the centrifugal module, and then, according to the centrifugal process parameters, controlling the centrifugal module to centrifugally separate the materials, and then, according to the washing process parameters, controlling the washing module to wash the centrifuged materials, and the washed materials are centrifuged again through the centrifugal module to obtain the target chiral quantum dots.

[0087] Step S32, controlling the performance detection device to perform performance detection on the target chiral quantum dots to obtain the performance measurement results of the target chiral quantum dots.

[0088] Herein, the performance detection device may refer to a device capable of performing performance detection.

[0089] For example, after the target chiral quantum dots are processed, the target chiral quantum dots can be transferred to a performance detection device, and the performance detection device can be controlled to perform performance detection on the target chiral quantum dots to obtain actual performance measurement results of the target chiral quantum dots.

[0090] As an example, the quantum dots to be modified include cadmium selenide quantum dots; the performance detection device may include a cell labeling module and a detection module, and the detection module may include at least one of a flow cytometer and a fluorescence microscope; the performance detection device is controlled to perform a performance test on the target chiral quantum dots to obtain the actual measured performance results of the target chiral quantum dots, including: controlling the cell labeling module to label the experimental cells with the target chiral quantum dots; and then controlling the detection module to perform optical performance, biocompatibility and targeting tests on the labeled experimental cells.

[0091] In this embodiment, through the automated control of the chiral modification processing device and the performance detection device, the automated verification of the target chiral modification result can be achieved, and the verification result can be used to optimize the chiral molecule prediction model. The optimized chiral molecule prediction model can be used to design a better chiral modification processing plan, thereby improving both the efficiency and reliability of chiral modification.

[0092] In an exemplary embodiment, the quantum dot information includes quantum dot property information and quantum dot modification knowledge information; obtaining the quantum dot information of the quantum dot to be modified includes:

[0093] The quantum dot property information of the quantum dot to be modified is obtained, and the quantum dot modification knowledge information corresponding to the quantum dot property information is queried from a preset knowledge base, wherein the quantum dot property information includes at least one of quantum dot size information, quantum dot surface characteristic information and quantum dot crystal structure information.

[0094] The quantum dot property information may refer to a data set describing various physical, chemical and optical properties of quantum dots, including at least one of quantum dot size information, core material information, shell material information, surface ligand information, quantum dot surface characteristic information and quantum dot crystal structure information. The quantum dot modification knowledge information may refer to information related to quantum dot property information and chiral modification queried from a preset knowledge base based on the quantum dot property information of the quantum dots to be modified. The preset knowledge base may refer to a database for storing data related to chiral modification.

[0095] In a feasible implementation, the preset knowledge base may be updated in real time or periodically, and the update may refer to querying and obtaining data from an external database to supplement or modify the data in the preset knowledge base.

[0096] In a feasible implementation, the preset knowledge base may be a knowledge graph.

[0097] For example, after obtaining the quantum dot property information of the quantum dots to be modified sent by the user, the corresponding quantum dot modification knowledge information can be queried from a preset knowledge base based on the quantum dot property information, and the quantum dot modification knowledge information and the quantum dot property information can be used as quantum dot information and input into the chiral molecule prediction model for model prediction.

[0098] In this embodiment, the accuracy of chiral modification can be effectively improved by supplementing the quantum dot information with a knowledge base.

[0099] In an exemplary embodiment, the quantum dots to be modified include cadmium selenide quantum dots; the preset performance conditions include preset bioimaging performance conditions, wherein the preset bioimaging performance conditions include at least one of preset optical performance conditions, preset biocompatibility conditions, and preset targeting conditions; the prediction process of the chiral modification process of the quantum dots to be modified is performed by a chiral molecule prediction model, and the chiral molecule prediction model includes a prediction layer and an output layer; based on the quantum dot information and the preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined, including steps S21 to S22. Wherein:

[0100] Step S21, through the prediction layer, based on the quantum dot information, predict the chiral modification process of the quantum dots to be modified, determine multiple chiral quantum dots, the chiral molecules used to synthesize each chiral quantum dot, and the corresponding biological imaging performance prediction results of each chiral quantum dot.

[0101] The chiral molecule prediction model may refer to a large-scale computational model used to predict and design chiral modification processing schemes, and the large-scale computational model may be a deep learning model or a machine learning model, etc. The chiral molecule prediction model may be trained and optimized in advance. As an example, a large amount of real quantum dot modification experimental data may be obtained from various databases and laboratories in advance, and the large model to be trained may be trained using the quantum dot modification experimental data to obtain a trained chiral molecule prediction model.

[0102] As an example, a chiral molecule prediction model can be obtained by fine-tuning a pre-trained large model. The fine-tuning process of the pre-trained large model includes: obtaining the pre-trained large model and the labeled data of the quantum dots to be modified, as well as the biological imaging labels corresponding to the labeled data of the quantum dots to be modified; using the pre-trained large model, based on the labeled data of the quantum dots to be modified, predicting the chiral modification process of the quantum dots to be modified, and obtaining the performance training prediction results; calculating the model loss based on the difference between the performance training prediction results and the biological imaging labels, and iteratively optimizing the pre-trained large model based on the model loss to obtain the chiral molecule prediction model.

[0103] The prediction layer is used to infer the chiral modification process of the quantum dots to be modified with different chiral molecules and different synthesis paths, as well as the bioimaging properties of the chiral quantum dots after each chiral modification process. The bioimaging performance prediction result can refer to the bioimaging properties of the chiral quantum dots predicted by the model.

[0104] Exemplarily, after obtaining the quantum dot information, the quantum dot information can be input into the chiral molecule prediction model, and through the prediction layer of the chiral molecule prediction model, based on the quantum dot information, the feasible chiral modification process of the quantum dot to be modified is inferred to obtain multiple chiral modification results, each chiral modification result at least includes the modified chiral quantum dot, the chiral molecule used to synthesize each chiral quantum dot, and the bioimaging performance prediction result corresponding to each chiral quantum dot. It can be understood that different chiral molecules or different synthesis paths will result in different modified chiral quantum dots. Even if the chiral quantum dots are modified by the same chiral molecule using different synthesis paths, due to different synthesis paths, there will still be differences in their specific structures and performances. Therefore, the chiral quantum dots corresponding to each chiral modification result are different, and the bioimaging characteristic information may also be different.

[0105] Step S22, through the output layer, based on the prediction results of each bio-imaging performance, select the target chiral quantum dot that meets the preset bio-imaging performance conditions from each chiral quantum dot, and determine the chiral molecule used to synthesize the target chiral quantum dot as the target chiral molecule.

[0106] Among them, the output layer is used to screen and output target chiral quantum dots that meet preset bio-imaging performance conditions and target chiral molecules used to process target chiral quantum dots.

[0107] Illustratively, after obtaining multiple chiral modification results and the bioimaging performance prediction results corresponding to each chiral modification result, the output layer can be used to select one or more chiral modification results that meet the preset bioimaging performance conditions from each chiral modification result according to the bioimaging performance prediction results corresponding to each chiral modification result and the preset bioimaging performance conditions, and the chiral molecules in the target chiral modification results can be determined as target chiral molecules.

[0108] In some feasible embodiments, the number of target chiral modification results can be multiple. The chiral molecule prediction model is mainly used to infer feasible chiral modification processes and predict the bioimaging properties of the modified chiral quantum dots, so as to screen out a better chiral modification processing scheme, that is, it is mainly used for the initial screening of chiral modification processing schemes, reducing the number of experiments in the initial screening stage, but before mass production, it still needs to be verified by experiments. Therefore, multiple target chiral modification results with better bioimaging performance prediction results can be screened out, and then verified in combination with experiments, and further selected in combination with the actual situation and verification results during the experimental verification process. In this way, by combining a large model with an experiment, not only can the large model be used to reduce the number of experiments in the initial screening stage, effectively reducing labor costs, resource costs and time costs, but also the quality and reliability of the chiral modification can be ensured by experimental verification.

[0109] It should be understood that, although the steps in the flowcharts involved in the above embodiments are displayed in sequence according to the indication of the arrows, these steps are not necessarily executed in sequence according to the order indicated by the arrows. Unless there is a clear explanation in this article, the execution of these steps is not strictly limited in order, and these steps can be executed in other orders. Moreover, at least a part of the steps in the flowcharts involved in the above embodiments may include multiple steps or multiple stages, and these steps or stages are not necessarily executed at the same time, but can be executed at different times, and the execution order of these steps or stages is not necessarily carried out in sequence, but can be executed in turn or alternately with other steps or at least a part of the steps or stages in other steps.

[0110] Based on the same inventive concept, the embodiment of the present application also provides a chiral molecule prediction device for implementing the chiral molecule prediction method involved above. The implementation scheme for solving the problem provided by the device is similar to the implementation scheme recorded in the above method, so the specific limitations in one or more chiral molecule prediction device embodiments provided below can refer to the limitations of the chiral molecule prediction method above, and will not be repeated here.

[0111] In an exemplary embodiment, Figure 3 As shown, a chiral molecule prediction device is provided, including: an acquisition module 302 and a prediction module 304, wherein:

[0112] An acquisition module 302 is used to acquire quantum dot information of the quantum dots to be modified;

[0113] The prediction module 304 is used to predict the chiral modification process of the quantum dots to be modified based on the quantum dot information and preset performance conditions, determine the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots.

[0114] In an exemplary embodiment, the prediction module 304 is further configured to:

[0115] Get synthesis path information;

[0116] Based on quantum dot information, synthesis path information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

[0117] In an exemplary embodiment, the chiral molecule prediction device further includes an optimization module, which predicts the chiral modification process of the quantum dots to be modified based on the quantum dot information and the preset performance conditions, determines the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots, and then the optimization module is used to:

[0118] Obtaining performance prediction results and performance measurement results of target chiral quantum dots, wherein the performance prediction results are obtained by a chiral molecule prediction model based on quantum dot information prediction, and the performance measurement results are obtained by detecting the processed target chiral quantum dots with a performance detection device;

[0119] According to the performance prediction results and the actual performance test results, the chiral molecule prediction model is optimized.

[0120] In an exemplary embodiment, the optimization module is further configured to:

[0121] Controlling the chiral modification processing device, using the target chiral molecules to perform chiral modification processing on the quantum dots to be modified, to obtain the target chiral quantum dots;

[0122] The performance detection device is controlled to perform performance detection on the target chiral quantum dots to obtain the performance measurement results of the target chiral quantum dots.

[0123] In an exemplary embodiment, the quantum dot information includes quantum dot property information and quantum dot modification knowledge information; the acquisition module 302 is further used to:

[0124] The quantum dot property information of the quantum dot to be modified is obtained, and the quantum dot modification knowledge information corresponding to the quantum dot property information is queried from a preset knowledge base, wherein the quantum dot property information includes at least one of quantum dot size information, quantum dot surface characteristic information and quantum dot crystal structure information.

[0125] In an exemplary embodiment, the quantum dots to be modified include cadmium selenide quantum dots; the preset performance conditions include preset bioimaging performance conditions, wherein the preset bioimaging performance conditions include at least one of preset optical performance conditions, preset biocompatibility conditions, and preset targeting conditions; the prediction process of the chiral modification process of the quantum dots to be modified is performed by a chiral molecule prediction model, and the chiral molecule prediction model includes a prediction layer and an output layer; the prediction module 304 is also used to:

[0126] Through the prediction layer, based on the quantum dot information, the chiral modification process of the quantum dots to be modified is predicted, and multiple chiral quantum dots, the chiral molecules used to synthesize each chiral quantum dot, and the prediction results of the bioimaging performance corresponding to each chiral quantum dot are determined;

[0127] Through the output layer, based on the prediction results of each bio-imaging performance, a target chiral quantum dot that meets the preset bio-imaging performance conditions is selected from each chiral quantum dot, and the chiral molecule used to synthesize the target chiral quantum dot is determined as the target chiral molecule.

[0128] Each module in the above-mentioned chiral molecule prediction device can be implemented in whole or in part by software, hardware and a combination thereof. Each of the above-mentioned modules can be embedded in or independent of a processor in a computer device in the form of hardware, or can be stored in a memory in a computer device in the form of software, so that the processor can call and execute the operations corresponding to each of the above modules.

[0129] In an exemplary embodiment, a computer device is provided. The computer device may be a terminal, and its internal structure diagram may be as shown in FIG. Figure 4 As shown. The computer device includes a processor, a memory, an input / output interface, a communication interface, a display unit and an input device. The processor, the memory and the input / output interface are connected through a system bus, and the communication interface, the display unit and the input device are connected to the system bus through the input / output interface. The processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The input / output interface of the computer device is used to exchange information between the processor and an external device. The communication interface of the computer device is used to communicate with an external terminal in a wired or wireless manner, and the wireless manner can be realized through WIFI, a mobile cellular network, near field communication (NFC) or other technologies. When the computer program is executed by the processor, a chiral molecule prediction method is realized. The display unit of the computer device is used to form a visually visible picture, which can be a display screen, a projection device or a virtual reality imaging device. The display screen can be a liquid crystal display screen or an electronic ink display screen, and the input device of the computer device can be a touch layer covering the display screen, or a button, trackball or touchpad set on the computer device shell, or an external keyboard, touchpad or mouse.

[0130] Those skilled in the art will understand that Figure 4 The structure shown in the figure is only a block diagram of a part of the structure related to the solution of the present application, and does not constitute a limitation on the computer device to which the solution of the present application is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine certain components, or have a different arrangement of components.

[0131] In one embodiment, a computer device is further provided, including a memory and a processor, wherein a computer program is stored in the memory, and the processor implements the steps in the above method embodiments when executing the computer program.

[0132] In one embodiment, a computer-readable storage medium is provided, on which a computer program is stored. When the computer program is executed by a processor, the steps in the above-mentioned method embodiments are implemented.

[0133] In one embodiment, a computer program product is provided, including a computer program, which implements the steps in the above method embodiments when executed by a processor.

[0134] It should be noted that the user information (including but not limited to user device information, user personal information, etc.) and data (including but not limited to data used for analysis, stored data, displayed data, etc.) involved in this application are all information and data authorized by the user or fully authorized by all parties, and the collection, use and processing of relevant data must comply with relevant regulations.

[0135] A person of ordinary skill in the art can understand that all or part of the processes in the above-mentioned embodiment method can be completed by instructing the relevant hardware through a computer program, and the computer program can be stored in a non-volatile computer-readable storage medium. When the computer program is executed, it can include the processes of the embodiments of the above-mentioned methods. Among them, any reference to the memory, database or other medium used in the embodiments provided in the present application can include at least one of non-volatile memory and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetic random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. As an illustration and not limitation, RAM can be in various forms, such as static random access memory (SRAM) or dynamic random access memory (DRAM). The database involved in each embodiment provided in this application may include at least one of a relational database and a non-relational database. Non-relational databases may include distributed databases based on blockchains, etc., but are not limited to this. The processor involved in each embodiment provided in this application may be a general-purpose processor, a central processing unit, a graphics processor, a digital signal processor, a programmable logic device, a data processing logic device based on quantum computing, an artificial intelligence (AI) processor, etc., but are not limited to this.

[0136] The technical features of the above embodiments may be combined arbitrarily. To make the description concise, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this application.

[0137] The above embodiments only express several implementation methods of the present application, and the descriptions thereof are relatively specific and detailed, but they cannot be understood as limiting the scope of the present application. It should be pointed out that, for a person of ordinary skill in the art, several variations and improvements can be made without departing from the concept of the present application, and these all belong to the protection scope of the present application. Therefore, the protection scope of the present application shall be subject to the attached claims.

Claims

1. A chiral molecule prediction method, characterized in that: The method comprises: Acquire quantum dot information of the quantum dots to be modified; Based on the quantum dot information and preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

2. The method according to claim 1, characterized in that The method predicts the chiral modification process of the quantum dots to be modified based on the quantum dot information and the preset performance conditions, determines the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots, including: Get synthesis path information; Based on the quantum dot information, the synthesis path information and the preset performance conditions, the chiral modification process of the quantum dots to be modified is predicted, and the target chiral quantum dots that meet the preset performance conditions and the target chiral molecules used to synthesize the target chiral quantum dots are determined.

3. The method according to claim 1, characterized in that: The prediction process of the chiral modification process of the quantum dot to be modified is performed by a chiral molecule prediction model; after predicting the chiral modification process of the quantum dot to be modified based on the quantum dot information and the preset performance conditions, determining the target chiral quantum dot that meets the preset performance conditions, and the target chiral molecule used to synthesize the target chiral quantum dot, it also includes: Obtaining a performance prediction result and a performance measurement result of the target chiral quantum dot, wherein the performance prediction result is obtained by predicting the chiral molecule prediction model based on the quantum dot information, and the performance measurement result is obtained by detecting the processed target chiral quantum dot by a performance detection device; The chiral molecule prediction model is optimized according to the performance prediction results and the performance measured results.

4. The method according to claim 3, characterized in that Obtaining the measured performance results of the target chiral quantum dots, including: Controlling the chiral modification processing device to perform chiral modification processing on the quantum dots to be modified using the target chiral molecules to obtain target chiral quantum dots; The performance detection device is controlled to perform performance detection on the target chiral quantum dots to obtain the performance measurement results of the target chiral quantum dots.

5. The method according to claim 1, characterized in that The quantum dot information includes quantum dot property information and quantum dot modification knowledge information; the step of obtaining the quantum dot information of the quantum dot to be modified includes: The quantum dot property information of the quantum dot to be modified is obtained, and the quantum dot modification knowledge information corresponding to the quantum dot property information is queried from a preset knowledge base, wherein the quantum dot property information includes at least one of quantum dot size information, quantum dot surface characteristic information and quantum dot crystal structure information.

6. The method according to any one of claims 1 to 5, characterized in that: The quantum dots to be modified include cadmium selenide quantum dots; the preset performance conditions include preset bioimaging performance conditions, wherein the preset bioimaging performance conditions include at least one of preset optical performance conditions, preset biocompatibility conditions, and preset targeting conditions; the prediction process of the chiral modification process of the quantum dots to be modified is performed by a chiral molecule prediction model, and the chiral molecule prediction model includes a prediction layer and an output layer; The method predicts the chiral modification process of the quantum dots to be modified based on the quantum dot information and the preset performance conditions, determines the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots, including: Through the prediction layer, based on the quantum dot information, the chiral modification process of the quantum dot to be modified is predicted, and a plurality of chiral quantum dots, a chiral molecule used to synthesize each of the chiral quantum dots, and a prediction result of the bioimaging performance corresponding to each chiral quantum dot are determined; Through the output layer, based on the prediction results of each of the bio-imaging performances, a target chiral quantum dot that meets the preset bio-imaging performance conditions is selected from each of the chiral quantum dots, and the chiral molecule used to synthesize the target chiral quantum dot is determined as the target chiral molecule.

7. A chiral molecule prediction device, characterized in that: The device comprises: An acquisition module, used to acquire quantum dot information of the quantum dots to be modified; A prediction module is used to predict the chiral modification process of the quantum dots to be modified based on the quantum dot information and preset performance conditions, determine the target chiral quantum dots that meet the preset performance conditions, and the target chiral molecules used to synthesize the target chiral quantum dots.

8. A computer device comprising a memory and a processor, wherein the memory stores a computer program, wherein: When the processor executes the computer program, the steps of the method according to any one of claims 1 to 6 are implemented.

9. A computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the steps of the method according to any one of claims 1 to 6 are implemented.

10. A computer program product, comprising a computer program, characterized in that When the computer program is executed by a processor, the steps of the method according to any one of claims 1 to 6 are implemented.

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