A compound synthesis route reaction condition prediction system based on AI prediction

Abstract

The present invention discloses a compound synthesis route reaction condition prediction system based on AI prediction, which relates to the field of AI; it includes a database, which is used to collect energy information of chemical bonds between different elements and condition information of known chemical bond breaking and formation; an input module, which is used to input the types of reactants and generated compounds into the system; an AI analysis module, which predicts reaction conditions based on the input of the input module and in combination with database information; an output module, which outputs the prediction results of the analysis module. Preferably: the database is a local server or a cloud server. The present invention is based on AI prediction, and based on the breaking and formation of chemical bonds, the reaction conditions of known chemical reactions are used for probability statistics, so that the reaction conditions of unknown chemical reactions can be predicted, which greatly reduces manual labor and improves efficiency.

Description

Technical Field

[0001] The present invention relates to the field of AI, and in particular to a compound synthesis route reaction condition prediction system based on AI prediction. Background Technology

[0002] The reaction conditions of chemical reactions are complex and varied. For the same reaction path, using different reaction conditions often leads to different reaction results. In related technologies, the prediction of chemical reaction conditions is usually based on a large amount of literature research and the experience of chemical engineers, which consumes a lot of manpower and takes too long.

[0003] With the development of artificial intelligence (AI), using artificial intelligence to replace manual labor can not only reduce the intensity of manual labor, but also solve the defects of human subjectivity. At the same time, it can also greatly improve efficiency when combined with high-computing chips.

[0004] Therefore, how to use artificial intelligence to reliably predict the reaction conditions of the synthesis route of compounds is a technical problem that needs to be solved urgently.

[0005] To this end, the present invention proposes a compound synthesis route reaction condition prediction system based on AI prediction SUMMARY OF THE INVENTION

[0006] The purpose of this invention is to solve the shortcomings of the prior art and propose a compound synthesis route reaction condition prediction system based on AI prediction.

[0007] In order to achieve the above purpose, the present invention adopts the following technical solutions:

[0008] A compound synthesis route reaction condition prediction system based on AI prediction, including:

[0009] Database, which is used to collect energy information of chemical bonds between different elements and information on conditions for breaking and forming known chemical bonds;

[0010] Input module, which is used to input the types of reactants and generated compounds into the system;

[0011] AI analysis module, which predicts reaction conditions based on the input of the input module and combined with database information;

[0012] The output module outputs the prediction results of the analysis module.

[0013] Preferably: the database is a local server or a cloud server.

[0014] Preferably: the working logic of the compound synthesis route reaction condition prediction system based on AI prediction includes the following steps:

[0015] S1: Collect the energy released by the breaking of chemical bonds between different elements and the energy absorbed by their formation. At the same time, collect the conditions required for the formation and breaking of chemical bonds between different elements from known chemical reactions.

[0016] S2: Input the reactants and products through the input module.

[0017] S3: The AI analysis module determines the types and quantities of chemical bonds broken and formed in the design based on the reactants and products, and then makes a judgment in combination with the data in the database.

[0018] S4: The output module outputs the judgment result.

[0019] Preferably, in step S3, it includes the following steps:

[0020] S31: According to the reactants and products, judge the types A 1 、A 2 、……A n of chemical bonds broken before and after the reaction, and the energy X A1 、X A2 、......X An absorbed for breaking each chemical bond, the types B 1 、B 2 、......B m of chemical bonds formed, and the energy X B1 、X B2 、......X Bm released for forming each chemical bond, as well as the pressure conditions and catalytic conditions for the breaking and formation of chemical bonds.

[0021] S32: Judge the thermal reaction conditions by combining the energy difference before and after the breaking and formation of chemical bonds. According to the known pressure conditions and catalytic conditions for the breaking and formation of chemical bonds in the database, use a probability-based calculation method to judge the required pressure conditions and catalytic conditions.

[0022] Preferably, in steps S31 and S32, the pressure conditions include high pressure, normal pressure, and negative pressure.

[0023] Preferably, in steps S31 and S32, the catalytic conditions include whether catalysis is required and the type of catalyst required for catalysis.

[0024] Preferably, in step S32, the judgment logic for the thermal reaction conditions is as follows:

[0025] A1: If then judge that the reaction is an endothermic reaction and requires high-temperature reaction conditions.

[0026] A2: If then judge that the reaction is an exothermic reaction and can proceed at room temperature.

[0027] Preferably, in the step S33, the judgment logic of the pressure condition is as follows:

[0028] B1: Select one of the chemical bond breaking cases A i or one of the chemical bond forming cases B i , then search the database for chemical reactions with A i breaking or B i forming, obtain the pressure conditions and catalytic conditions of the reaction, and comprehensively calculate the probabilities of the pressure conditions and catalytic conditions to obtain the pressure conditions and probability P Y and catalytic conditions and probability P C in the database;

[0029] B2: Take the maximum value of P Y , P C as the most likely pressure conditions and catalytic conditions;

[0030] B3: Repeat steps B1 - B2 until the P Y , P C for all chemical bond breaking cases and chemical bond forming cases are obtained;

[0031] B4: Take the average value of the P Y , P C corresponding to different pressure conditions and catalytic conditions. The one with the largest average value is the final reaction condition.

[0032] Preferably, in the step B1, the probability comprehensive formula for the pressure condition is: P Y0 is the number of chemical reactions with matching reaction conditions and pressure conditions in the chemical reactions with A i breaking or B i forming, and P Y1 is the total number of chemical reactions with A i breaking or B i forming.

[0033] Preferably, in the step B1, the probability comprehensive formula for the catalytic condition is P C0 is the number of chemical reactions with matching reaction conditions and catalytic conditions in the chemical reactions with A i breaking or B i forming, and P C1 is the total number of chemical reactions with A i breaking or B i forming.

[0034] The beneficial effects of the present invention are:

[0035] 1. The present invention predicts the reaction conditions of unknown chemical reactions by performing probability statistics on the reaction conditions of known chemical reactions based on AI prediction with the breakage and formation of chemical bonds as the benchmark, greatly reducing manual labor and improving efficiency at the same time. Description of the Drawings

[0036] Figure 1 It is a working logic diagram of a system for predicting reaction conditions of a compound synthesis route based on AI prediction proposed by the present invention. Detailed Description of the Invention

[0037] The technical solutions of the present invention will be further described in detail below in conjunction with the specific embodiments.

[0038] In the description of the present invention, it should be noted that unless otherwise clearly defined and limited, the terms "installation", "connection", "connection", and "setting" should be understood in a broad sense. For example, it can be fixedly connected and set, or detachably connected and set, or integrally connected and set. For those of ordinary skill in the art, the specific meanings of the above terms in the present invention can be understood according to specific situations.

[0039] Example 1:

[0040] A system for predicting reaction conditions of a compound synthesis route based on AI prediction, which includes:

[0041] A database for collecting energy information of chemical bonds between different elements and condition information of known chemical bond breakage and formation;

[0042] An input module for inputting the types of reactants and products to be generated into the system;

[0043] An AI analysis module for predicting reaction conditions based on the input of the input module and in combination with the database information;

[0044] An output module for outputting the prediction results of the analysis module.

[0045] The database is a local server.

[0046] The working logic of the system for predicting reaction conditions of a compound synthesis route based on AI prediction includes the following steps:

[0047] S1: Collect the energy released by the breakage of chemical bonds between different elements and the energy absorbed by the formation, and at the same time collect the conditions required for the formation of chemical bonds between different elements and the conditions required for breakage from known chemical reactions;

[0048] S2: Input the reactants and products through the input module;

[0049] S3: The AI analysis module determines the types and quantities of chemical bonds broken and formed in the design based on the reactants and products, and then makes a judgment in combination with the data in the database;

[0050] S4: The output module outputs the judgment result externally.

[0051] Example 2:

[0052] A reaction condition prediction system for a compound synthesis route based on AI prediction, which includes:

[0053] A database, which is used to collect the energy information of chemical bonds between different elements and the condition information of known chemical bond breaking and formation;

[0054] An input module, which is used to input the types of reactants and product compounds into the system;

[0055] An AI analysis module, which predicts the reaction conditions according to the input of the input module and in combination with the database information;

[0056] An output module, which outputs the prediction result of the analysis module.

[0057] The database is a cloud server.

[0058] The working logic of the reaction condition prediction system for the compound synthesis route based on AI prediction includes the following steps:

[0059] S1: Collect the energy released by the breaking of chemical bonds between different elements and the energy absorbed by the formation, and at the same time collect the conditions required for the formation and breaking of chemical bonds between different elements from known chemical reactions;

[0060] S2: Input the reactants and products through the input module;

[0061] S3: The AI analysis module determines the types and quantities of chemical bonds broken and formed in the design based on the reactants and products, and then makes a judgment in combination with the data in the database;

[0062] S4: The output module outputs the judgment result externally.

[0063] Example 3:

[0064] A reaction condition prediction system for a compound synthesis route based on AI prediction, which includes:

[0065] A database, which is used to collect the energy information of chemical bonds between different elements and the condition information of known chemical bond breaking and formation;

[0066] An input module, which is used to input the types of reactants and product compounds into the system;

[0067] An AI analysis module that predicts reaction conditions based on the input of the input module and in combination with database information;

[0068] An output module that outputs the prediction results of the analysis module.

[0069] The database is a local server or a cloud server.

[0070] The working logic of the reaction condition prediction system for the compound synthesis route based on AI prediction includes the following steps:

[0071] S1: Collect the energy released by the breaking of chemical bonds between different elements and the energy absorbed by their formation, and at the same time collect the conditions required for the formation and breaking of chemical bonds between different elements from known chemical reactions;

[0072] S2: Input reactants and products through the input module;

[0073] S3: The AI analysis module determines the types and quantities of chemical bonds broken and formed according to the reactants and products, and then makes a judgment in combination with the data in the database;

[0074] S4: The output module outputs the judgment results externally.

[0075] In step S3, it includes the following steps:

[0076] S31: According to the reactants and products, judge the types A 1 、A 2 、......A n of chemical bonds broken before and after the reaction, and the energy X A1 、X A2 、......X An absorbed for each chemical bond break, the types B 1 、B 2 、......B m of chemical bonds formed, and the energy X B1 、X B2 、……X Bm released for each chemical bond formation, as well as the pressure conditions and catalytic conditions for chemical bond breakage and formation;

[0077] S32: Judge the thermal reaction conditions by combining the energy difference before and after the breakage and formation of chemical bonds, and judge the required pressure conditions and catalytic conditions by using a probability-based calculation method according to the known pressure conditions and catalytic conditions for chemical bond breakage and formation in the database.

[0078] In steps S31 and S32, the pressure conditions include high pressure, normal pressure, and negative pressure, and the catalytic conditions include whether catalysis is required and the type of catalyst required for catalysis.

[0079] Example 4:

[0080] A reaction condition prediction system for compound synthesis routes based on AI prediction, comprising:

[0081] A database for collecting energy information of chemical bonds between different elements and condition information of known chemical bond breaking and formation;

[0082] An input module for inputting the types of reactants and the resulting compounds into the system;

[0083] An AI analysis module for predicting reaction conditions based on the input from the input module and combining the database information;

[0084] An output module for outputting the prediction results of the analysis module.

[0085] The database is a local server or a cloud server.

[0086] The working logic of the reaction condition prediction system for compound synthesis routes based on AI prediction includes the following steps:

[0087] S1: Collect the energy released by the breaking of chemical bonds between different elements and the energy absorbed by the formation, and at the same time collect the conditions required for the formation and breaking of chemical bonds between different elements from known chemical reactions;

[0088] S2: Input the reactants and products through the input module;

[0089] S3: The AI analysis module determines the types and quantities of chemical bond breaking and formation designed based on the reactants and products, and then makes a judgment by combining the data in the database;

[0090] S4: The output module outputs the judgment results externally.

[0091] In step S3, it includes the following steps:

[0092] S31: According to the reactants and products, determine the types A 1 、A 2 、......A n of chemical bond breaking before and after the reaction, and the energy X A1 、X A2 、......X An absorbed for each chemical bond breaking, and the types B 1 、B 2 、......B m of chemical bond formation, and the energy X B1 、X B2 、……X Bmand the pressure conditions and catalytic conditions for chemical bond breaking and formation;

[0093] S32: Determine the thermal reaction conditions based on the energy difference before and after chemical bond breaking and formation. According to the known pressure conditions and catalytic conditions for chemical bond breaking and formation in the database, use a probability-based calculation method to determine the required pressure conditions and catalytic conditions.

[0094] In the steps S31 and S32, the pressure conditions include high pressure, normal pressure, and negative pressure, and the catalytic conditions include whether catalysis is required and the type of catalyst required for catalysis.

[0095] In the step S32, the judgment logic for the thermal reaction conditions is as follows:

[0096] A1: If then it is determined that the reaction is an endothermic reaction and requires high-temperature reaction conditions;

[0097] A2: If then it is determined that the reaction is an exothermic reaction and can proceed at room temperature.

[0098] In the step S33, the judgment logic for the pressure conditions is as follows:

[0099] B1: Select one of the chemical bond breaking cases A i or one of the chemical bond formation cases B i , then search the database for chemical reactions with A i breaking or B i forming, and obtain the pressure conditions and catalytic conditions of the reaction, and perform probability synthesis on the pressure conditions and catalytic conditions to obtain the pressure conditions and probability P Y and catalytic conditions and probability P C ;

[0100] B2: Take the maximum value of P Y and P C as the most likely pressure conditions and catalytic conditions;

[0101] B3: Repeat steps B1 - B2 until all P Y and P C for chemical bond breaking cases and chemical bond formation cases are obtained;

[0102] B4: Take the average value of P Y and P C corresponding to different pressure conditions and catalytic conditions. The one with the largest average value is the final reaction condition.

[0103] Example 5:

[0104] A compound synthesis route reaction condition prediction system based on AI prediction, which includes:

[0105] A database for collecting energy information of chemical bonds between different elements and information on the conditions for known chemical bond breaking and formation;

[0106] An input module for inputting the types of reactants and product compounds into the system;

[0107] An AI analysis module for predicting reaction conditions based on the input from the input module and combining the database information;

[0108] An output module for outputting the prediction results of the analysis module.

[0109] The database is a local server or a cloud server.

[0110] The working logic of the compound synthesis route reaction condition prediction system based on AI prediction includes the following steps:

[0111] S1: Collect the energy released by the breaking of chemical bonds between different elements and the energy absorbed by their formation, and at the same time collect the conditions required for the formation and breaking of chemical bonds between different elements from known chemical reactions;

[0112] S2: Input reactants and products through the input module;

[0113] S3: The AI analysis module determines the types and quantities of chemical bond breaking and formation designed based on the reactants and products, and then makes a judgment by combining the data in the database;

[0114] S4: The output module outputs the judgment results externally.

[0115] In step S3, it includes the following steps:

[0116] S31: According to the reactants and products, determine the types A 1 、A 2 、... A n of chemical bond breaking before and after the reaction, the energy X A1 、X A2 、... X An absorbed for each chemical bond breaking, the types B 1 、B 2 、... B m of chemical bond formation, the energy X B1 、X B2 、... X Bm released for each chemical bond formation, as well as the pressure conditions and catalytic conditions for chemical bond breaking and formation;

[0117] S32: Determine the thermal reaction conditions based on the energy difference before and after the breaking and formation of chemical bonds. According to the known pressure conditions and catalytic conditions for the breaking and formation of chemical bonds in the database, use a probability-based calculation method to determine the required pressure conditions and catalytic conditions.

[0118] In the steps S31 and S32, the pressure conditions include high pressure, normal pressure, and negative pressure, and the catalytic conditions include whether catalysis is required and the type of catalyst required for catalysis.

[0119] In the step S32, the judgment logic for the thermal reaction conditions is as follows:

[0120] A1: If then it is determined that the reaction is an endothermic reaction and requires high-temperature reaction conditions;

[0121] A2: If then it is determined that the reaction is an exothermic reaction and can proceed at room temperature.

[0122] In the step S33, the judgment logic for the pressure conditions is as follows:

[0123] B1: Select one of the chemical bond breaking cases A i or one of the chemical bond formation cases B i , then search the database for chemical reactions with A i breaking or B i formation, and obtain the pressure conditions and catalytic conditions of the reaction, and perform probability synthesis on the pressure conditions and catalytic conditions to obtain the pressure conditions and probability P Y and catalytic conditions and probability P C ;

[0124] B2: Take the maximum values of P Y and P C as the most likely pressure conditions and catalytic conditions;

[0125] B3: Repeat steps B1 - B2 until all P Y and P C for the chemical bond breaking cases and chemical bond formation cases are obtained;

[0126] B4: Take the average of the P Y and P C corresponding to different pressure conditions and catalytic conditions. The one with the largest average value is the final reaction condition.

[0127] In the step B1, the probability synthesis formula for the pressure conditions is: P Y0 is the number of chemical reactions with A i breaking or B i formation where the reaction conditions match the pressure conditions, PY1 It is A i The number of chemical reactions caused by breakage or B i The total number of chemical reactions formed

[0128] In the step B1, the probability synthesis formula for the catalytic conditions is P C0 It is A i The number of chemical reactions caused by breakage or B i The number of chemical reactions formed where the reaction conditions match the catalytic conditions, P C1 It is A i The number of chemical reactions caused by breakage or B i The total number of chemical reactions formed

[0129] As mentioned above, it is only a preferred specific embodiment of the present invention, but the protection scope of the present invention is not limited thereto. Any person skilled in the art within the technical scope disclosed by the present invention, according to the technical solution of the present invention and its inventive concept, makes equivalent substitutions or changes, and should be covered within the protection scope of the present invention.

Claims

1. A compound synthesis route reaction condition prediction system based on AI prediction, characterized in that: The following steps are involved: Databases for collecting information on the energy of chemical bonds between different elements and on the conditions under which known chemical bonds are broken and formed; An input module, which is used to input the types of reactants and generated compounds into the system; The AI ​​analysis module predicts reaction conditions based on the input from the input module and combined with the database information; An output module, which outputs the prediction results of the analysis module; The working logic of the compound synthesis route reaction condition prediction system based on AI prediction includes the following steps: S1: Collect the energy released by breaking chemical bonds between different elements and the energy absorbed by forming chemical bonds, and collect the conditions required for forming and breaking chemical bonds between different elements from known chemical reactions; S2: Input reactants and products through the input module; S3: The Ai analysis module determines the type and quantity of chemical bond breaking and generation based on the reactants and products, and then makes a judgment based on the data in the database; S4: The output module outputs the judgment result to the outside; The step S3 includes the following steps: S31: Based on the reactants and products, determine the types of chemical bond breakage before and after the reaction: A1, A2, ... A n , the energy required to break each chemical bond is X A1 , X A2 ,......X An , types of chemical bonds formed B1, B2, ... B m , the energy released by each chemical bond formation is X B1 , X B2 ,......X Bm and the pressure and catalytic conditions for chemical bond breaking and formation; S32: Determine the thermal reaction conditions based on the energy difference before and after the breaking and formation of chemical bonds. According to the known pressure conditions and catalytic conditions for the breaking and formation of chemical bonds in the database, a probability-based calculation method is used to determine the required pressure conditions and catalytic conditions.

2. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 1, characterized in that: The database is a local server or a cloud server.

3. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 2, characterized in that: In the steps S31 and S32, the pressure conditions include high pressure, normal pressure and negative pressure.

4. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 3, characterized in that: In the steps S31 and S32, the catalytic conditions include whether catalysis is required and the type of catalyst required for catalysis.

5. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 4, characterized in that: In the step S32, the judgment logic of the thermal reaction conditions is: A1: If The reaction is judged to be an endothermic reaction, which requires high temperature reaction conditions; A2: If The reaction is judged to be an exothermic reaction and can be carried out at room temperature.

6. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 5, characterized in that: In the step S32, the judgment logic of the pressure condition is: B1: Choose one of the chemical bond breaking situations A i Or one of the chemical bond formation situations B i , and then search the database for A i Break or B i The chemical reaction formed, and the pressure conditions and catalytic conditions of the reaction are obtained, and the pressure conditions and catalytic conditions are probabilistically integrated to obtain the pressure conditions and probability P in the database Y and catalytic conditions and probability P C ; B2: P Y , P C The maximum value is taken as the most likely pressure condition and catalytic condition; B3: Repeat steps B1-B2 until the P values ​​of all chemical bond breaking and chemical bond forming conditions are Y , P C All obtained; B4: Different pressure conditions and catalytic conditions correspond to P Y , P C Take the average, and the one with the largest average is the final reaction condition.

7. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 6, characterized in that: In step B1, the probability comprehensive formula for the pressure condition is: P Y0 A i Break or B i The number of chemical reactions in which the reaction conditions match the pressure conditions, P Y1 A i Break or B i The total number of chemical reactions formed.

8. A compound synthesis route reaction condition prediction system based on AI prediction according to claim 7, characterized in that: In step B1, the probability comprehensive formula for the catalytic conditions is: P C0 A i Break or B i The number of chemical reactions in which the reaction conditions match the catalytic conditions, P C1 A i Break or B i The total number of chemical reactions formed.

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