Abstract: An information processing device includes one or more memories and one or more processors. The one or more processors are configured to input information regarding an atom of a substance to a first model; and obtain information regarding the substance from the first model. The first model is a model which includes: layers from an input layer up to a predetermined layer of a second model to which information regarding atoms is input and which outputs at least one of a value of an energy or a value of a force; and another layer, and which is trained to output the information regarding the substance.

Abstract: An information processing system includes at least a first information processing device and a second information processing device. The second information processing device configured to transmit data relating to an atomic structure to the first information processing device. The first information processing device configured to receive the data relating to the atomic structure from the second information processing device, input the data relating to the atomic structure into a first model, acquire first information based on an output from an intermediate layer of the first model, and transmit the first information to the second information processing device. Additionally, the second information processing device configured to input the first information received from the first information processing device into a second model to acquire a predetermined value for the atomic structure.

Abstract: An information processing system includes a first information processing device and a second information processing device. The first information processing device is configured to receive the atomic information from the second information processing device, calculate a processing result corresponding to the atomic information by inputting the atomic information into a neural network, and transmit the processing result to the second information processing device. The second information processing device is configured to transmit atomic information to the first information processing device.

Abstract: A training device includes processor. The processor inputs a first atomic structure including a surface and an adsorbed molecule close to the surface into a model to obtain an energy outputted from the model in response to the input, and obtains a first error based on the outputted energy of the first atomic structure and a ground truth value of the energy of the first atomic structure, input a fourth atomic structure including a cluster and an adsorbed molecule close to the cluster into the model to obtain an energy outputted from the model in response to the input, and obtains a fourth error based on the outputted energy of the fourth atomic structure and a ground truth value of the energy of the fourth atomic structure, and update a parameter of the model by the first and the fourth error. The surface and the cluster include the same atom.

Abstract: An inferring device includes one or more memories and one or more processors. The one or more processors are configured to obtain three-dimensional structures of a plurality of molecules; and input the three-dimensional structures of the plurality of molecules into a neural network model and infer one or more physical properties of the plurality of molecules.

Abstract: An inferring device includes one or more memories; and one or more processors. The one or more processors are configured to input information on each atom in an atomic system into a second model to infer a difference between energy based on a first-principles calculation corresponding to the atomic system and energy of an interatomic potential function corresponding to the atomic system.

Abstract: An inferring device includes one or more processors. The one or more processors are configured to acquire an output from a neural network model based on information related to an atomic structure and label information related to an atomic simulation, wherein the neural network model is trained to infer a simulation result with respect to the atomic structure generated by the atomic simulation corresponding to the label information.