Disclosed is a method for analyzing a sulfide-based solid electrolyte using computer simulation including connecting, by a user, to a client accessible to a server, inputting information of a sulfide-based solid electrolyte to be analyzed to the client, transmitting, by the client, the information to the server, implementing, by the server, generation of a three-dimensional structure in which anion clusters and lithium ions are disposed, based on the transmitted information, feeding back, by the server, an implementation result to the client, and displaying, by the client, the feedback result. In addition, properties of sulfide-based solid electrolytes, which cannot be observed by experimentation, can be analyzed based on lithium, ion conductivity.

Disclosed is a method for analyzing a sulfide-based solid electrolyte using computer simulation including connecting, by a user, to a client accessible to a server, inputting information of a sulfide-based solid electrolyte to be analyzed to the client, transmitting, by the client, the information to the server, implementing, by the server, generation of a three-dimensional structure in which anion clusters and lithium ions are disposed, based on the transmitted information, feeding back, by the server, an implementation result to the client, and displaying, by the client, the feedback result. In addition, properties of sulfide-based solid electrolytes, which cannot be observed by experimentation, can be analyzed based on lithium, ion conductivity.

This disclosure provides a system and method for user interaction in complex web 3D scenes, including a receiving module, a transmission module and a 3D model module. The receiving module receives molecular data. The transmission module analyzes the received molecular data and then enters the two branch modules at the same time. The branch modules include: a view layer unit: processing browser rendering and 3D model construction, the data generated by the branch will finally be presented on the browser page; a data layer unit: processing 3D picking-related business logic, and establishing a list of related model index information for atoms and covalent bonds in molecular data. The 3D model module: establishes a one-to-one correspondence between color and 3D model. This invention simplifies the display model of the molecule for the picking of web 3D molecular visualization and reduces the computational cost of the model data on the rendering.

This disclosure provides a system and method for user interaction in complex web 3D scenes, including a receiving module, a transmission module and a 3D model module. The receiving module receives molecular data. The transmission module analyzes the received molecular data and then enters the two branch modules at the same time. The branch modules include: a view layer unit: processing browser rendering and 3D model construction, the data generated by the branch will finally be presented on the browser page; a data layer unit: processing 3D picking-related business logic, and establishing a list of related model index information for atoms and covalent bonds in molecular data. The 3D model module: establishes a one-to-one correspondence between color and 3D model. This invention simplifies the display model of the molecule for the picking of web 3D molecular visualization and reduces the computational cost of the model data on the rendering.

Reactivity mapping methods are provided. A method may include: analyzing each of a group of inorganic particles to generate data about physical and/or chemical properties of the inorganic particles; and generating correlations between the properties of inorganic particles based on the data.

Reactivity mapping methods are provided. A method may include: analyzing each of a group of inorganic particles to generate data about physical and/or chemical properties of the inorganic particles; and generating correlations between the properties of inorganic particles based on the data.

Disclosed is a target-based drug screening method using inverse quantitative structure-(drug)performance relationships (QSPR) analysis and molecular dynamics simulation. The method includes modeling a molecular structure of a test compound group against a target molecule, obtaining a quantitative structure-(drug)performance relationships (QSPR) of the test compound group, acquiring the optimal pharmacophore of a novel target-based drug through a numerical inversion of the QSPR, and selecting drug candidates having a molecular structure similar to the optimum pharmacophore from the test compound group.

A method for simulating a quantum chemistry system comprises determining a hard-core bosonic Hamiltonian describing the quantum chemistry system, the Hamiltonian model restricting the electronic states to electron singlet state configurations; determining a “paired-electron unitary coupled cluster with double excitations” (pUCCD) ansatz, the ansatz being restricted to paired-electron configurations; mapping the pUCCD ansatz to qubit operations of a quantum circuit that comprises a set of qubits and gates for enabling pairs of qubits to interact with each other: and, determining a trial state on the quantum circuit by applying the qubit operations defined by the mapped pUCCD ansatz to the qubits; and, determining an energy of the quantum chemistry system based on the trial state and the restricted Hamiltonian, grouping the Hamiltonian terms into three sets of operators which can be measured simultaneously; and, an error-mitigation technique, based on post-selection of the quantum measurements with the known particle number.

A method for simulating a quantum chemistry system comprises determining a hard-core bosonic Hamiltonian describing the quantum chemistry system, the Hamiltonian model restricting the electronic states to electron singlet state configurations; determining a “paired-electron unitary coupled cluster with double excitations” (pUCCD) ansatz, the ansatz being restricted to paired-electron configurations; mapping the pUCCD ansatz to qubit operations of a quantum circuit that comprises a set of qubits and gates for enabling pairs of qubits to interact with each other: and, determining a trial state on the quantum circuit by applying the qubit operations defined by the mapped pUCCD ansatz to the qubits; and, determining an energy of the quantum chemistry system based on the trial state and the restricted Hamiltonian, grouping the Hamiltonian terms into three sets of operators which can be measured simultaneously; and, an error-mitigation technique, based on post-selection of the quantum measurements with the known particle number.

A method and system for predicting a set of linking parameters that relate pharmacokinetic and pharmacodynamic effects. One or more processors receive a population dataset that comprises a population pharmacokinetic (PK) dataset and a population pharmacodynamic (PD) dataset. The one or more processors transform the population dataset into a plurality of data density images that includes a PK data density image and a PD data density image. The one or more processors predict the set of linking parameters using the plurality of data density images.