Information processing apparatus, information processing method, and program
The information processing apparatus dynamically adjusts the cutoff distance in interatomic potential calculations based on atomic structure density, addressing the challenges of accuracy and speed in molecular dynamics simulations.
Patent Information
- Application Number
- JP2023212273
- Authority / Receiving Office
- JP · JP
- Patent Type
- Applications
- Current Assignee / Owner
- Filing Date
- 2023-12-15
- Publication Date
- 2025-06-26
AI Technical Summary
Existing methods for calculating interatomic potentials face challenges in efficiently determining the cutoff distance, which affects the accuracy and speed of molecular dynamics simulations, especially in sparse and dense atomic structures.
An information processing apparatus and method that dynamically determine the cutoff distance based on the atomic structure by calculating a screening factor, which adjusts the cutoff distance according to the density of surrounding atoms, thereby optimizing the calculation of interatomic potentials.
This approach improves the accuracy for sparse structures by extending the cutoff distance and enhances computational efficiency for dense structures by shortening the cutoff distance, thus balancing accuracy and speed in molecular dynamics simulations.
Smart Images
Figure 2025095888000001_ABST
Abstract
Description
Technical Field
[0001] The present disclosure relates to an information processing apparatus, an information processing method, and a program.
Background Art
[0002] In order to obtain various information of substances, an interatomic potential, which is a function for obtaining the energy of a given atomic structure, is used. By performing molecular dynamics simulation using the interatomic potential, physical property values such as energy can be obtained. A neural network potential (NNP) is formed by a neural network for the interatomic potential. For example, a graph neural network can be used by regarding an atom as a node and a pair of atoms as an edge.
[0003] When using an interatomic potential including NNP, the influence between atoms that are separated to some extent can be estimated to be sufficiently small. The interaction between atoms is generally calculated not for all atom pairs but within a certain finite distance (cutoff distance). The determination of this cutoff distance is arbitrary. If it is short, the calculation can be realized at high speed, but the accuracy decreases. If it is long, although the accuracy may improve, the calculation time becomes long.
[0004] In the calculation of the interatomic potential, in the case of a sparse structure, there may be interactions at a long distance, and it is desirable to increase the cutoff distance. In the case of a dense structure, the combination of atoms for which calculations are performed even at a short distance may extremely increase, which may result in an abnormal input as a graph. Therefore, it is desirable to appropriately shorten the cutoff distance. Simply increasing the cutoff distance in all cases increases the calculation time. Therefore, it is more desirable to increase or decrease the cutoff distance according to the presence situation of surrounding atoms.
Prior Art Documents
Non-Patent Documents
[0005]
Non-Patent Document 1
Summary of the Invention
Problems to be Solved by the Invention
[0006] One of the non-limiting problems to be solved by the embodiments of the present disclosure is to appropriately set the interaction information between atoms in the analysis of atomic structure.
Means for Solving the Problems
[0007] According to one embodiment, an information processing apparatus includes one or more memories and one or more processors. The one or more processors acquire interaction information between a first atom and a second atom included in a plurality of atoms to be analyzed based on information regarding the positions of the first atom and the second atom with respect to one or more other atoms, generate input information for a model used for the analysis of the plurality of atoms based on the interaction information, and input the input information into the model to obtain an analysis result of the plurality of atoms. The interaction information includes information regarding the presence or absence of an interaction.
Brief Description of the Drawings
[0008]
Figure 1
Figure 2
Figure 3
Figure 4
Modes for Carrying Out the Invention
[0009] The problems to be solved by the embodiments of the present disclosure are not limited to the problems described above, and as examples of some problems that are not further limited, the problems corresponding to the effects described in the embodiments can also be mentioned. That is, the problems corresponding to any at least one of the effects described in the description of the embodiments of the present disclosure can be the problems to be solved in the present disclosure.
[0010] Hereinafter, embodiments of the present invention will be described with reference to the drawings. The drawings and the description of the embodiments are shown as examples and do not limit the present invention.
[0011] FIG. 1 is a block diagram schematically showing an information processing apparatus according to an embodiment. The information processing apparatus 1 includes an input / output I / F 10, a storage unit 12, and a processing circuit 14. The information processing apparatus 1 executes calculation of an interatomic potential. In addition, the information processing apparatus 1 includes a power supply unit, a control unit, etc. necessary for operating the information processing apparatus 1.
[0012] The input / output I / F 10 is an interface that executes input / output of data and the like between the outside and the inside of the information processing apparatus 1. The information processing apparatus 1 acquires information related to physical property values, for example, crystals for which energy is to be calculated, compounds such as amorphous substances, or atomic structures of molecules, etc. via the input / output I / F 10. The acquired information may be stored in the storage unit 12.
[0013] The storage unit 12 stores data and the like necessary for the arithmetic processing of the information processing apparatus 1. The storage unit 12 does not necessarily have to be provided inside the information processing apparatus 1. In this case, the information processing apparatus 1 does not include the storage unit 12 and can acquire data from a memory, a storage, etc. existing outside via the input / output I / F 10.
[0014] The processing circuit 14 executes software-based arithmetic processing based on, for example, a program stored in the storage unit. The processing circuit 14 executes a calculation of the interatomic potential based on the atomic structure acquired by the input / output I / F 10.
[0015] The calculation of the interatomic potential is executed by the processing circuit 14 based on the atomic structure acquired via the input / output I / F 10. The calculation of the interatomic potential may be executed by a simulation such as a first-principles calculation or may be executed by NNP. When executed by NNP, the method described in the present disclosure can be used both during the training and the inference of the neural network model forming the NNP.
[0016] The information processing apparatus 1 determines whether to consider another atom in the calculation of a target atom based on the distance between the target atom and the other atom in the calculation of the interatomic potential. The distance for determining whether to consider another atom in the calculation of the target atom is the cutoff distance.
[0017] The processing circuit 14 acquires information related to the atomic structure, dynamically determines a cutoff distance for determining atoms to be used in the calculation in the interatomic potential calculation based on the atomic structure, and executes the interatomic potential calculation according to the cutoff distance.
[0018] FIG. 2 is a flowchart showing the processing of the information processing apparatus 1 according to an embodiment. Hereinafter, the case of using NNP will be described, but the setting of the cutoff distance in the present disclosure is not limited to this and can be used for the calculation of other interatomic potentials.
[0019] The processing circuit 14 acquires an atomic structure for training or an atomic structure for inference via the input / output I / F 10 (S100). The processing circuit 14 executes a calculation of the interatomic potential using the information related to this atomic structure.
[0020] The processing circuit 14 calculates a screening factor for a certain atom (target atom) in the structure that is the target of performing the calculation of the interatomic potential, between this target atom and a candidate atom that is a candidate for an atom whose interaction is considered when performing the potential calculation for this target atom (S102). The processing circuit 14 calculates the screening factor based on, for example, the following screening function.
[0021] Note that, in the present disclosure, the screening factor may be defined as information used for setting interatomic interaction information (presence or absence of interaction, strength of interaction, etc.) and / or information used for determining whether the distance between atoms is equal to or less than a cutoff distance. Further, the interaction information can include the screening factor, and for example, it is also possible to use the screening factor as information related to the strength of the interaction.
Number
Number
[0022] Taking the target atom i and the candidate atom j for which it may be necessary to consider the interaction with the target atom i when performing the potential calculation, a screening factor based on the region where one or more other atoms l exist is calculated for these atoms i and j. r ij is the distance between atom i and atom j, r il is the distance between atom i and atom l, r jl indicates the distance between atom j and atom l. β1, β2, and β3 are each predetermined positive coefficients. These β1, β2, and β3 may be coefficients that vary depending on the type of atom. The above formula is shown in M. S. Tang, at.el., "Environment-dependent tight-binding potential model", Physical Review B, 54, 10982 (1996).
[0023] Note that the screening function only needs to be a process that can appropriately extract atoms to be the target of the operation on the atom of interest, and is not limited to the above formulas (1) and (2). The extraction of the atoms to be the target of this operation can be determined, for example, based on the distance from the atom of interest. As another example not limited thereto, the processing circuit 14 can calculate the distance from the input atomic structure to the surrounding atoms (candidate atoms) with respect to the atom of interest, and based on this distance, execute the determination of the cut-off distance not considering the interaction and the calculation of the screening factor.
[0024] The screening function may be, for example, one in which the coefficient and / or the type of the function are changed for each type of atom. Also, a final screening function obtained by synthesizing screening functions calculated by a plurality of different calculation formulas can be used.
[0025] As an example not limited thereto, the processing circuit 14 calculates the scaling factor s between atoms i and j based on formulas (1) and (2). ij The processing circuit 14, for example, compares the calculated scaling factor s with a predetermined value to determine whether the atom j is to be the target for considering the interaction in the potential calculation for the atom of interest i. As an example, the processing circuit 14 determines that when the scaling factor s exceeds the predetermined value, the operation between the atom j and the atom of interest i is not executed in the calculation of the interatomic potential. ij As an example, the processing circuit 14 determines that when the scaling factor s exceeds the predetermined value, the operation between the atom j and the atom of interest i is not executed in the calculation of the interatomic potential. ij When the screening factor s exceeds the predetermined value, the processing circuit 14 determines not to execute the operation between the atom j and the atom of interest i in the calculation of the interatomic potential.
[0026] The scaling factor s ij increases in value when there is another atom l between the atom i and the atom j. Therefore, by using this screening factor, the processing circuit 14 can set a cut-off distance based on the density of the atoms existing around the atom of interest. That is, the processing circuit 14 executes a process of increasing the cut-off distance as the atoms existing around the atom of interest are sparser, and shortening the cut-off distance as the atoms existing around the atom of interest are denser.
[0027] Note that Formula (1) and Formula (2) are given as an example not limited as described above, and the calculation of the screening factor and / or the determination of the cut-off distance do not exclude other methods. Also, for the target atom i, calculating the screening factors for all atoms j and l may increase the cost. Therefore, the processing circuit 14 can, for example, limit the distances between atoms i and j and determine the cut-off distance between atoms within a predetermined range. That is, for atoms outside the predetermined range, the calculation of the screening factor can be omitted assuming there is no interaction. Also, for other atoms l considered when calculating the screening factor s ij it may also be narrowed down based on a predetermined criterion (such as the distance between atom i and atom j, the distance between atom i and atom l, etc.).
[0028] After extracting the atoms to be calculated based on the screening factor, the processing circuit 14 executes the calculation related to the interatomic potential (S106). The processing circuit 14 can, for example, also define a matrix based on the screening factor as an adjacency matrix. When training the model related to the NNP or performing inference by the NNP, the processing circuit 14 can also execute the generation of this adjacency matrix at this stage.
[0029] The processing circuit 14 determines whether the operation is completed (S108). The processing circuit 14 can make this determination, for example, based on whether all atoms are specified as the target atoms in the atomic structure for calculating the interatomic potential and whether the calculation of the interatomic potential has been executed. As another example, the region where the target atoms exist can be arbitrarily limited, such as all atoms within a predetermined region instead of all atoms.
[0030] If it is determined that the operation is not completed (S108: NO), the processing circuit 14 extracts the next target atom for which the calculation has not yet been executed, and repeats the processing from S102 for this target atom.
[0031] When it is determined that the calculation has been completed (S108: YES), the processing circuit 14 outputs the result (S112) and completes the processing. The output of the result may, for example, store the result in the storage unit 12, or may output the result to the outside of the information processing apparatus 1 via the input / output I / F 10.
[0032] FIG. 3 is a flowchart in which the order of calculations according to an embodiment is changed. First, the processing circuit 14 calculates a screening factor between the target atom i and the candidate atom j, and determines whether the candidate atom j is within the cut-off distance (S102).
[0033] After calculating the screening factor for the candidate atom j considering the interaction with respect to the target atom i, the processing circuit 14 extracts the atoms to be calculated for the target atom i (atoms that consider the interaction with the target atom i in the calculation of the interatomic potential) (S104).
[0034] After this processing, the processing circuit 14 determines whether the scanning of the target atom i has been completed, that is, whether all the atoms for which the calculation related to the interatomic potential is to be performed in the acquired atomic structure have been extracted as the atoms to be calculated for the target atom i (S105).
[0035] If the scanning of the target atom has not been completed, the process proceeds to the next target atom (S110), and the extraction process of the atoms to be calculated is repeated (S102, S104).
[0036] After the scanning of the target atom has been completed, the processing circuit 14 calculates the interaction based on the extracted atoms to be calculated for each atom in the atomic structure. For example, by inputting the information of the atoms to be calculated for each atom together with the atomic structure into the model related to the NNP, the calculation related to the interatomic potential is executed (S111).
[0037] The processing circuit 14 outputs the result (S112) and completes the processing. Thus, after the processing circuit 14 executes the determination based on the cutoff distance for the atoms in the atomic structure, it is possible to execute the calculation of the interatomic potential by NNP or the like based on this result.
[0038] As described above, according to the present embodiment, for a sparse structure, the accuracy can be improved by extending the cutoff distance, and for a dense structure, the speedup of the calculation can be realized by shortening the cutoff distance.
[0039] In the training of the model related to NNP, since the model has become capable of handling a super-high-density structure, it is possible to execute the training of the corresponding dataset. As a result, it is also possible to form a model related to NNP with stable behavior by learning a super-high-density atomic structure.
[0040] Note that the above processing can be described as follows, or within a non-contradictory range, all or part of it can be replaced or combined with any of the following configurations. In any case of description, replacement, or combination, the processing circuit 14 can realize an appropriate cutoff distance setting and / or determination in the calculation process of the interatomic potential.
[0041] (1)
[0042] For example, when the distance between the target atom i and the candidate atom j exceeds the cutoff distance, the processing circuit 14 does not need to consider the interaction between the target atom i and the candidate atom j at the timing of calculating the interatomic potential in the atomic structure. The processing circuit 14 can determine whether it exceeds this cutoff distance using a screening factor. Also, the determination of the cutoff distance can be executed based on the density where the atoms exist.
[0043] In the above processing, as another non-limiting example, when the value of the screening factor calculated based on the distance between the target atom i and the candidate atom j exceeds a predetermined value, the processing circuit 14 can determine not to consider the interaction between the target atom i and the candidate atom j in the calculation of the interatomic potential. As a non-limiting example, the processing circuit 14 can also set the strength of the interaction based on the distance between the target atom i and the candidate atom j being less than or equal to a first predetermined value, or being greater than or equal to a second predetermined value and less than or equal to a third predetermined value (the first predetermined value < the second predetermined value < the third predetermined value), etc.
[0044] (2)
[0045] Although the atomic structure may be represented by a graph, the processing circuit 14 may set the value of the adjacency matrix, or a quantity corresponding to the adjacency matrix, such as an adjacency list or any other form of quantity, so that the target atom i and the candidate atom j do not consider the interaction with respect to this atomic structure.
[0046] For example, when considering the case where the processing circuit 14 has determined the presence or absence of interaction for all pairs of the target atom i and the candidate atom j, it can form something that satisfies the definition of the graph at that timing. This does not necessarily have to be clearly defined as a graph, and it may be described in any other form.
[0047] Also, the method of representing the graph is not limited to a predetermined method. For example, the adjacency matrix is one of the representation methods, and it may be described in other forms instead of in the form of an adjacency matrix as described above. For example, it may be a description of the atoms for which the interaction should be considered in a list form starting from the target atom. In this case, the atoms for which the interaction should be considered may be a directed list rather than an undirected list, that is, an asymmetric matrix or list where the target atom i considers the candidate atom j as the object of interaction consideration, but the target atom j does not consider the candidate atom i as the object of interaction consideration.
[0048] (3)
[0049] As described in the above example, the processing circuit 14 may execute in the following order or may arbitrarily change the processing order within a non - conflicting range.
[0050] (a) The processing circuit 14 executes an operation related to the cut - off distance for atom pairs included in the atomic structure. As a non - limiting example, the processing circuit 14 can execute this operation by calculating a screening factor for atom pairs included in the atomic structure.
[0051] Note that the processing circuit 14 may execute an operation related to the cut - off distance for all atom pairs included in the atomic structure, or may execute an operation related to the cut - off distance for atom pairs excluding at least some atom pairs. For example, the processing circuit 14 may extract a predetermined number of candidate atoms in the order of increasing distance from the atom of interest, and execute an operation related to the cut - off distance (as an example, calculation of a screening factor) for the atom pairs between this predetermined number of atoms and the atom of interest. Also, based on the distance from the atom of interest i to the x - th closest atom or the distance from the atom of interest i to the candidate atom j, the atoms to be considered in the calculation of the screening factor may be determined.
[0052] (b) Based on the operation related to the cut - off distance in (a), the processing circuit 14 determines whether each atom pair affects each other, that is, whether to consider the interaction in the calculation of the inter - atomic potential. As a non - limiting example, the processing circuit 14 can execute this process by determining the cut - off distance based on the screening factor.
[0053] (c) Based on the result of (b), the processing circuit 14 generates a graph of the atomic structure. Note that the processing circuit 14 may generate information including the result of (b) as a graph related to the atomic structure, that is, may generate a graph including the connection between atoms as node information based on the result of 2.
[0054] Further, the processing circuit 14 may generate a graph including not only the actual interatomic distance but also information related to the determination of the cut-off distance, for example, information related to the screening factor. In other words, as a non-limiting example, the processing circuit 14 may use information related to the screening factor as input information for atomic pairs in the calculation of the NNP.
[0055] (d) The processing circuit 14 calculates the interatomic potential using information based on atomic pairs considering the cut-off distance in the atomic structure. For example, the processing circuit 14 can calculate physical property values such as energy and force by inputting a graph including this information into a model related to the NNP.
[0056] Also, the processing circuit 14 can generate a graph to calculate the interatomic potential, or can calculate the interatomic potential using information that replaces the graph including the atomic structure including information related to the cut-off distance. For example, the processing circuit 14 can also calculate the interatomic potential by a method other than the NNP, such as a classical method, using information related to the atomic structure including this information related to the cut-off distance.
[0057] (4)
[0058] As interaction information used for calculating the interatomic potential, the processing circuit 14 may use not only information on the presence or absence of interatomic interaction but also information on the degree to which the effect of interatomic interaction is considered (the strength of interatomic interaction). For example, when the screening factor exceeds a predetermined value, the processing circuit 14 does not consider the interaction for the atomic pair, but when it is below the predetermined value, it is also possible to calculate the interatomic potential while continuously considering the effect of the interaction. For example, by including the value related to the screening factor in information such as a graph, the processing circuit 14 can smooth the energy surface, accelerate the calculation based on the cut-off distance, and improve the calculation accuracy.
[0059] The screening function for calculating the screening factor may be, for example, a function that describes that when atoms exist around a certain atom i-j, the interaction between these atoms i-j is weakened. By using such a function, the processing circuit 14 can consider the interaction such that the distance between atom pairs that take the interaction into account shrinks when there are many atoms around (in a dense state), and the distance between atom pairs that take the interaction into account extends when there are few atoms around (in a sparse state). That is, it becomes possible to adjust the cut-off distance between atoms based on the surrounding atoms.
[0060] In other words, the screening function may be a function that describes the behavior that the cut-off distance of an atom becomes shorter when there are many atoms around it.
[0061] The cut-off distance can be determined for each atom pair included in the atomic structure. The processing circuit 14 can realize the determination related to this cut-off distance, for example, by calculating the screening factor for each atom pair.
[0062] When, for example, an atomic structure is input, the processing circuit 14 can execute the calculation of the interatomic potential by determining which atoms are connected to each other, that is, which atom pairs' interactions are to be considered, taking the cut-off distance into account.
[0063] In the determination of the cut-off distance, the processing circuit 14 can use the screening functions expressed by Formula (1) and Formula (2), but is not limited thereto, and other functions for screening can also be used. For example, more simply, the processing circuit 14 can select a method such as simply extracting a predetermined number of atoms in ascending order of proximity to the target atom included in the atomic structure (an example of a function that returns a certain output for a certain input set).
[0064] In the above, it was assumed that the processing mainly used NNP, but the determination related to distance and density according to this embodiment can also be used in other methods. For example, it can be used in any simulation related to atoms where the accuracy is improved or the calculation speed is increased by considering the cut-off. For example, it can also be applied to methods using classical methods or machine learning models that predict dielectric constants and band gaps, rather than calculations related to potentials.
[0065] Of course, it can also be applied to the prediction of physical property values using a neural network model, and it can also be applied to the prediction of physical property values without using a neural network model. As an example of not using a neural network model, it can also be applied to classical methods, for example, calculations related to classical potentials.
[0066] (5)
[0067] Explaining this embodiment from another aspect, it can be understood as follows.
[0068] The processing circuit 14 can determine whether to consider the interaction based on the information regarding the positions of atoms in the atomic structure (as an example, including the distance between atoms).
[0069] The above positions of atoms may be the positions of two atomic pairs, or may be the positions of three or more atoms.
[0070] Also, when calculating including a plurality of atomic structures as the atomic structure, it can be processed in the same way.
[0071] The above positions may be information regarding relative positions. The processing circuit 14 can also execute the processing using, for example, a vector indicating the relative position with respect to a certain atom.
[0072] Of course, the positions can also include the position information between atoms related to three-dimensional coordinates.
[0073] Hereinafter, the interaction information can include information related to the interaction, that is, information on whether to consider the interaction determined by the cut-off distance.
[0074] The first atom can be any one of the plurality of atoms included in the atomic structure. By taking each of all or part of the plurality of atoms in this atomic structure as the first atom, the interaction information with a second atom different from the first atom can be obtained.
[0075] The second atom can be any one of the plurality of atoms included in the atomic structure and different from the first atom. By taking each of all or part of the plurality of atoms in this atomic structure as the second atom, the interaction information with the first atom can be obtained.
[0076] The interaction information can be information for setting the strength of the interaction between the first atom and the second atom in the analysis process of the plurality of atoms.
[0077] The interaction information may be a discrete value such as 0 or 1, or may be a continuous value. Here, one discrete value (for example, 0) may indicate either at least not considering the interaction or having no interaction in the analysis process of the plurality of atoms. Also, another discrete value (for example, 1) may indicate either at least considering the interaction or having an interaction in the analysis process of the plurality of atoms. That is, the discrete value is an example of information regarding the presence or absence of an interaction.
[0078] It is also possible to define the interaction information such that the value becomes smaller as the interaction is stronger. Also, the strength of the interaction should be flexibly determined from the perspective of calculation. For example, the interaction information may be defined such that the value becomes larger as the interaction is stronger.
[0079] As described above, this interaction information may be information calculated using a screening function.
[0080] The input information related to a function for obtaining physical property values etc. (including the model in NNP, which may be a linear function or a non-linear function) may be an atomic structure generated based on the interaction information.
[0081] This atomic structure may be described by a graph or may be described in any form other than a graph.
[0082] Also, the forms in the present disclosure can be summarized as follows.
[0083] (6)
[0084] When the distance between the first atom and the second atom is the same, a function in which the screening factor increases as the number of other atoms existing in the space between the first atom and the second atom increases may be used as the screening function.
[0085] Also, the screening factor may be calculated using at least one of the distance between atoms, the angle formed by the bond between atoms, and the relative position vector between atoms. For example, the screening factor may be calculated using a neural network architecture that deals with atomic structures such as NNP. As a specific example, using a graph neural network, the screening factor may be output for each atomic bond with the atomic structure as the input.
[0086] Obtaining interaction information using at least one of the number of atoms existing in a predetermined space, the density of atoms, the distance between atoms, the angle formed by the bond between atoms, or the relative position vector between atoms is an example not limited to obtaining interaction information based on the information on the positions of the first atom, the second atom, and one or more other atoms.
[0087] The embodiments described above can be summarized as follows, but are not limited thereto.
[0088] [1] One or more memories and, One or more processors, and The one or more processors Based on information regarding the positions of a first atom, a second atom, and one or more other atoms included in a plurality of atoms to be analyzed, obtain interaction information between the first atom and the second atom, Based on the interaction information, generate input information for a model used for analyzing the plurality of atoms, By inputting the input information into the model, obtain an analysis result of the plurality of atoms, The interaction information includes information regarding the presence or absence of an interaction, An information processing apparatus.
[0089] [2] The information regarding the presence or absence of the interaction includes information regarding the cut-off distance between the first atom and the second atom, The information processing apparatus according to [1].
[0090] [3] The one or more processors Generate the input information based on the information regarding the presence or absence of the interaction, The information processing apparatus according to [1] or [2].
[0091] [4] The interaction information includes information regarding the strength of the interaction between the first atom and the second atom, The one or more processors input the information regarding the strength of the interaction into the model, The information processing apparatus according to [3].
[0092] [5] The one or more processors Obtain the interaction information using a predetermined function, The information processing apparatus according to any one of [1] to [4].
[0093] [6] The predetermined function is a function based on the distance between the first atom and the second atom, the distance between the first atom and the one or more other atoms, and the distance between the second atom and the one or more other atoms. The information processing apparatus according to [5].
[0094] [7] The information regarding the position includes at least the distance between the first atom and the second atom, and the distance between the first atom and the one or more other atoms. The information processing apparatus according to [5].
[0095] [8] The information regarding the position further includes the distance between the second atom and the one or more other atoms. The information processing apparatus according to [7].
[0096] [9] The information regarding the position includes information regarding the number of the other atoms existing in the space between the first atom and the second atom. The information processing apparatus according to any one of [1] to [8].
[0097]
[10] The model is a neural network potential. The information processing apparatus according to any one of [1] to [9].
[0098]
[11] The analysis result of the plurality of atoms includes at least energy or force information. The information processing apparatus according to
[10] .
[0099]
[12] by one or more processors, based on information regarding the positions of a first atom, a second atom, and one or more other atoms included in a plurality of atoms to be analyzed, obtain interaction information between the first atom and the second atom, generate input information for a model used for analyzing the plurality of atoms based on the interaction information, by inputting the input information into the model, obtain an analysis result of the plurality of atoms, wherein the interaction information includes information regarding the presence or absence of an interaction, An information processing method.
[0100]
[13] Cause one or more processors to based on information regarding the positions of a first atom, a second atom, and one or more other atoms included in a plurality of atoms to be analyzed, obtain interaction information between the first atom and the second atom, generate input information for a model used for analyzing the plurality of atoms based on the interaction information, obtain an analysis result of the plurality of atoms by inputting the input information into the model, wherein the interaction information includes information regarding the presence or absence of an interaction, A program for executing an information processing method.
[0101] Part or all of each device (information processing device) in the foregoing embodiments may be configured by hardware, or may be configured by information processing of software (program) executed by a CPU (Central Processing Unit), a GPU (Graphics Processing Unit), or the like. When configured by information processing of software, software that realizes at least some functions of each device in the foregoing embodiments is stored in a non-transitory storage medium (non-transitory computer-readable medium) such as a CD-ROM (Compact Disc-Read Only Memory) or a USB (Universal Serial Bus) memory, and the computer may be caused to read it to execute information processing of the software. Also, the software may be downloaded via a communication network. Further, all or part of the processing of the software may be implemented in a circuit such as an ASIC (Application Specific Integrated Circuit) or an FPGA (Field Programmable Gate Array), so that the information processing by the software may be executed by hardware.
[0102] The storage medium storing the software may be a removable one such as an optical disk, or may be a fixed-type storage medium such as a hard disk or a memory. Also, the storage medium may be provided inside the computer (such as a main storage device or an auxiliary storage device), or may be provided outside the computer.
[0103] FIG. 4 is a block diagram showing an example of the hardware configuration of each device (information processing device) in the foregoing embodiments. Each device may be realized, as an example, as a computer 7 including a processor 71, a main storage device 72 (memory), an auxiliary storage device 73 (memory), a network interface 74, and a device interface 75, which are connected via a bus 76.
[0104] The computer 7 in FIG. 4 includes one of each component, but may include a plurality of the same components. Also, in FIG. 4, one computer 7 is shown, but software may be installed on a plurality of computers, and each of the plurality of computers may execute the same or different parts of the software processing. In this case, it may be a form of distributed computing in which each computer communicates via a network interface 74 or the like to execute processing. That is, each device (information processing device) in the above-described embodiment may be configured as a system in which one or a plurality of computers execute instructions stored in one or a plurality of storage devices to realize functions. Also, it may be configured such that information transmitted from a terminal is processed by one or a plurality of computers provided on the cloud, and the processing result is transmitted to the terminal.
[0105] The various operations of each device (information processing device) in the above-described embodiment may be executed in parallel using one or a plurality of processors or using a plurality of computers via a network. Also, the various operations may be distributed to a plurality of arithmetic cores in the processor and executed in parallel. Also, some or all of the processing, means, etc. of the present disclosure may be realized by at least one of a processor and a storage device provided on the cloud that can communicate with the computer 7 via a network. Thus, each device in the above-described embodiment may be in the form of parallel computing by one or a plurality of computers.
[0106] The processor 71 may be an electronic circuit (processing circuit, Processing circuit, Processing circuitry, CPU, GPU, FPGA, ASIC, etc.) that performs at least either computer control or arithmetic operations. Further, the processor 71 may be a general-purpose processor, a dedicated processing circuit designed to execute specific operations, or a semiconductor device or the like that includes both a general-purpose processor and a dedicated processing circuit. Further, the processor 71 may include an optical circuit or may include an arithmetic function based on quantum computing.
[0107] The processor 71 may perform arithmetic processing based on data and software input from each device and the like of the internal configuration of the computer 7, and may output the arithmetic result and control signal to each device and the like. The processor 71 may control each component constituting the computer 7 by executing the OS (Operating System) of the computer 7, applications, and the like.
[0108] Each device (information processing device) in the above-described embodiment may be realized by one or more processors 71. Here, the processor 71 may refer to one or more electronic circuits arranged on one chip, or may refer to one or more electronic circuits arranged on two or more chips or two or more devices. When using a plurality of electronic circuits, each electronic circuit may communicate wired or wirelessly.
[0109] The main memory device 72 may store instructions and various data executed by the processor 71, and the information stored in the main memory device 72 may be read by the processor 71. The auxiliary storage device 73 is a storage device other than the main memory device 72. Note that these storage devices mean any electronic components capable of storing electronic information, and may be semiconductor memories. The semiconductor memory may be either a volatile memory or a non-volatile memory. The storage device for storing various data and the like in each device (information processing device) in the above-described embodiment may be realized by the main memory device 72 or the auxiliary storage device 73, or may be realized by a built-in memory built into the processor 71. For example, the storage unit in the above-described embodiment may be realized by the main memory device 72 or the auxiliary storage device 73.
[0110] When each device (information processing device) in the above-described embodiment is composed of at least one storage device (memory) and at least one processor connected (coupled) to this at least one storage device, at least one processor may be connected to one storage device. Also, at least one storage device may be connected to one processor. Also, a configuration in which at least one of a plurality of processors is connected to at least one of a plurality of storage devices may be included. Also, this configuration may be realized by storage devices and processors included in a plurality of computers. Further, a configuration in which the storage device is integrated with the processor (for example, a cache memory including L1 cache and L2 cache) may be included.
[0111] The network interface 74 is an interface for connecting to the communication network 8 wirelessly or by wire. The network interface 74 may use an appropriate interface such as one that conforms to an existing communication standard. Information exchange may be performed between the external device 9A connected via the communication network 8 and the network interface 74. Note that the communication network 8 may be any one of a WAN (Wide Area Network), a LAN (Local Area Network), a PAN (Personal Area Network), or a combination thereof, as long as information exchange can be performed between the computer 7 and the external device 9A. An example of a WAN is the Internet, etc., an example of a LAN is IEEE 802.11, Ethernet (registered trademark), etc., and an example of a PAN is Bluetooth (registered trademark), NFC (Near Field Communication), etc.
[0112] The device interface 75 is an interface such as USB that directly connects to the external device 9B.
[0113] The external device 9A is a device connected to the computer 7 via a network. The external device 9B is a device directly connected to the computer 7.
[0114] The external device 9A or the external device 9B may be, for example, an input device. The input device is a device such as a camera, a microphone, a motion capture, various sensors, etc., or a device such as a keyboard, a mouse, or a touch panel, and provides the acquired information to the computer 7. It may also be a device having an input unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.
[0115] Also, the external device 9A or the external device 9B may be, for example, an output device. The output device may be, for example, a display device such as an LCD (Liquid Crystal Display) or an organic EL (Electro Luminescence) panel, or may be a speaker that outputs sound or the like. Further, it may be a device including an output unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.
[0116] Also, the external device 9A or the external device 9B may be a storage device (memory). For example, the external device 9A may be a network storage or the like, and the external device 9B may be a storage such as an HDD.
[0117] Also, the external device 9A or the external device 9B may be a device having some functions of the components of each device (information processing device) in the above-described embodiment. That is, the computer 7 may transmit part or all of the processing result to the external device 9A or the external device 9B, or may receive part or all of the processing result from the external device 9A or the external device 9B.
[0118] In this specification (including the claims), when the expression "at least one (one side) of a, b, and c" or "at least one (one side) of a, b, or c" (including similar expressions) is used, it includes any of a, b, c, a - b, a - c, b - c, or a - b - c. Also, it may include multiple instances of any element, such as a - a, a - b - b, a - a - b - b - c - c, etc. Further, it also includes adding other elements other than the listed elements (a, b, and c), such as having d like a - b - c - d.
[0119] In this specification (including the claims), when expressions such as "using data as an input / using / based on data / in accordance with / in response to" (including similar expressions) are used, unless otherwise specified, it includes cases where the data itself is used, or cases where some processing has been performed on the data (for example, data with noise added, normalized data, feature quantities extracted from the data, intermediate representations of the data, etc.). Also, when it is described that "some result is obtained using data as an input / using / based on data / in accordance with / in response to" (including similar expressions), unless otherwise specified, it includes cases where the result is obtained based only on the said data, or cases where the result is obtained under the influence of other data, factors, conditions and / or states etc. other than the said data. Further, when it is described that "data is output" (including similar expressions), unless otherwise specified, it includes cases where the data itself is used as the output, or cases where some processing has been performed on the data (for example, data with noise added, normalized data, feature quantities extracted from the data, intermediate representations of the data, etc.) is used as the output.
[0120] In this specification (including the claims), when the terms "connected" and "coupled" are used, they are intended as non - limiting terms that include any of direct connection / coupling, indirect connection / coupling, electrical connection / coupling, communicative connection / coupling, operative connection / coupling, physical connection / coupling, etc. The said terms should be interpreted appropriately according to the context in which they are used, but connection / coupling forms that are not intentionally or naturally excluded should be interpreted non - limitatively as being included in the said terms.
[0121] In this specification (including the claims), when the expression "A is configured to B" is used, it may include that the physical structure of element A has a configuration capable of performing operation B, and the permanent or temporary setting / configuration of element A is set to actually perform operation B. For example, when element A is a general-purpose processor, it suffices that the processor has a hardware configuration capable of performing operation B and is set (configured) to actually perform operation B by a permanent or temporary program (instruction) setting. Also, when element A is a dedicated processor or a dedicated arithmetic circuit, etc., regardless of whether control instructions and data are actually attached, it suffices that the circuit structure, etc. of the processor is constructed (implemented) to actually perform operation B.
[0122] In this specification (including the claims), when terms meaning inclusion or possession (such as "comprising" and "having") are used, they are intended as open-ended terms, including cases where they include or possess things other than the object indicated by the object of the term. When the object of these terms meaning inclusion or possession does not specify a quantity or is an expression suggesting a singular (an expression with "a" or "an" as an article), the expression should be interpreted as not being limited to a specific number.
[0123] In this specification (including the claims), even if an expression such as "one or more" or "at least one" is used in one place and an expression that does not specify a quantity or implies a singular number (an expression with "a" or "an" as an article) is used in another place, the latter expression is not intended to mean "one". Generally, an expression that does not specify a quantity or implies a singular number (an expression with "a" or "an" as an article) should be construed as not necessarily being limited to a specific number.
[0124] In this specification, if it is described that a specific effect (advantage / result) is obtained for a specific configuration of a certain embodiment, unless there are other reasons, it should be understood that the same effect can also be obtained for one or more other embodiments having the same configuration. However, the presence or absence of the effect generally depends on various factors, conditions, and / or states, etc., and it should be understood that the effect is not necessarily obtained by the configuration. The effect is only obtained by the configuration described in the embodiment when various factors, conditions, and / or states, etc. are satisfied, and in the invention according to the claim that defines the configuration or a similar configuration, the effect is not necessarily obtained.
[0125] In this specification (including the claims), when terms such as "maximize / maximization" are used, it includes obtaining the global maximum value, obtaining an approximation of the global maximum value, obtaining the local maximum value, and obtaining an approximation of the local maximum value, and should be appropriately interpreted according to the context in which the term is used. Also included is obtaining an approximation of these maximum values probabilistically or heuristically. Similarly, when terms such as "minimize / minimization" are used, it includes obtaining the global minimum value, obtaining an approximation of the global minimum value, obtaining the local minimum value, and obtaining an approximation of the local minimum value, and should be appropriately interpreted according to the context in which the term is used. Also included is obtaining an approximation of these minimum values probabilistically or heuristically. Similarly, when terms such as "optimize / optimization" are used, it includes obtaining the global optimum value, obtaining an approximation of the global optimum value, obtaining the local optimum value, and obtaining an approximation of the local optimum value, and should be appropriately interpreted according to the context in which the term is used. Also included is obtaining an approximation of these optimum values probabilistically or heuristically.
[0126] In this specification (including the claims), when a plurality of hardware components perform a predetermined process, each hardware component may cooperate to perform the predetermined process, or some of the hardware components may perform all of the predetermined process. Further, some of the hardware components may perform a part of the predetermined process and other hardware components may perform the remainder of the predetermined process. In this specification (including the claims), when expressions such as "one or more hardware components perform a first process and the one or more hardware components perform a second process" (including similar expressions) are used, the hardware components performing the first process and the hardware components performing the second process may be the same or different. That is, it is sufficient that the hardware components performing the first process and the hardware components performing the second process are included in the one or more hardware components. Note that the hardware components may include an electronic circuit or a device including an electronic circuit, etc.
[0127] In this specification (including the claims), when a plurality of storage devices (memories) store data, each of the plurality of storage devices may store only a part of the data or may store all of the data. Further, a configuration in which some of the plurality of storage devices store data may be included.
[0128] As described above in detail for the embodiments of the present disclosure, the present disclosure is not limited to the individual embodiments described above. Various additions, changes, replacements, partial deletions, etc. are possible without departing from the conceptual ideas and spirits of the present disclosure derived from the content defined in the claims and their equivalents. For example, in the embodiments described above, when numerical values or mathematical formulas are used for the description, these are shown for illustrative purposes and do not limit the scope of the present disclosure. Also, the order of each operation shown in the embodiments is also illustrative and does not limit the scope of the present disclosure.
Description of Reference Numerals
[0129] 1: Information processing apparatus, 10: Input / output I / F, 12: Storage unit, 14: Processing circuit
Claims
1. One or more memories, and One or more processors, comprising: The one or more processors: Based on information regarding the positions of a first atom, a second atom, and one or more other atoms included in a plurality of atoms to be analyzed, obtain interaction information between the first atom and the second atom; Based on the interaction information, generate input information for a model used for analyzing the plurality of atoms; By inputting the input information into the model, obtain an analysis result of the plurality of atoms; The interaction information includes information regarding the presence or absence of an interaction; An information processing apparatus.
2. The information regarding the presence or absence of the interaction includes information regarding the cutoff distance between the first atom and the second atom; The information processing apparatus according to Claim 1.
3. The one or more processors: Generate the input information based on the information regarding the presence or absence of the interaction; The information processing apparatus according to Claim 1.
4. The interaction information includes information regarding the strength of the interaction between the first atom and the second atom; The one or more processors input the information regarding the strength of the interaction into the model; The information processing apparatus according to Claim 3.
5. The one or more processors: Obtain the interaction information using a predetermined function; The information processing apparatus according to Claim 1.
6. The predetermined function: Is a function based on the distance between the first atom and the second atom, The distance between the first atom and the one or more other atoms, and The distance between the second atom and the one or more other atoms; The information processing apparatus according to Claim 5.
7. The information regarding the positions includes at least: The distance between the first atom and the second atom, and The distance between the first atom and the one or more other atoms; The information processing apparatus according to Claim 5.
8. The information regarding the positions further includes: The distance between the second atom and the one or more other atoms; The information processing apparatus according to Claim 7.
9. The information regarding the positions includes information regarding the number of the other atoms present in the space between the first atom and the second atom; The information processing apparatus according to Claim 1.
10. The model is a neural network potential; The information processing apparatus according to any one of Claims 1 to 9.
11. The analysis result of the plurality of atoms includes at least information on energy or force; The information processing apparatus according to Claim 10.
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12. Based on information regarding the positions of a first atom, a second atom, and one or more other atoms included in a plurality of atoms to be analyzed, one or more processors obtain interaction information between the first atom and the second atom. Based on the interaction information, input information for a model used for analyzing the plurality of atoms is generated. By inputting the input information into the model, an analysis result of the plurality of atoms is obtained. The interaction information includes information regarding the presence or absence of an interaction. An information processing method.
13. Causing one or more processors to: Based on information regarding the positions of a first atom, a second atom, and one or more other atoms included in a plurality of atoms to be analyzed, obtain interaction information between the first atom and the second atom. Based on the interaction information, generate input information for a model used for analyzing the plurality of atoms. By inputting the input information into the model, obtain an analysis result of the plurality of atoms, wherein the interaction information includes information regarding the presence or absence of an interaction. A program for executing an information processing method.