There is provided a method for a machine learning based method of analysing drug-like molecules by representing the molecular quantum states of each drug-like molecule as a quantum graph, and then feeding that quantum graph as an input to a machine learning system.

An object of the present invention is to provide a material design system and a material design method, which each reduce computational complexity and enable efficient material design. A material design system according to the present invention, which designs a material that can achieve a desired material function, includes an input device receiving the desired material function, and an arithmetic unit calculating a constitutional material. The arithmetic unit includes a structure calculation part that calculates a molecular characteristic amount meeting the desired material function using a method that can express molecular characteristic amount exhibited by a set of two or more atoms or molecules, and a molecular calculation part that calculates the constituent material, which achieves the molecular characteristic amount calculated by the structure calculation part, using a method that can express a molecule itself.

An object of the present invention is to provide a material design system and a material design method, which each reduce computational complexity and enable efficient material design. A material design system according to the present invention, which designs a material that can achieve a desired material function, includes an input device receiving the desired material function, and an arithmetic unit calculating a constitutional material. The arithmetic unit includes a structure calculation part that calculates a molecular characteristic amount meeting the desired material function using a method that can express molecular characteristic amount exhibited by a set of two or more atoms or molecules, and a molecular calculation part that calculates the constituent material, which achieves the molecular characteristic amount calculated by the structure calculation part, using a method that can express a molecule itself.

A method of determining at least one property of a liquid system using a modeling system, the liquid system including at least one molecule in a solvent, the modeling system including a processor, comprises generating a quantum model of the liquid system using the processor of the modeling system, the quantum model including a device region and a lead region, the device region being spherical, paraboloid, cubic or arbitrary in shape and encompassing the at least one molecule and a portion of the solvent of the liquid system, the lead region encompassing a region of the solvent surrounding the device region, determining a first property of the device region by solving a first quantum equation for the device region using the processor of the system, determining the first property of the lead region by solving the first quantum equation under open boundary conditions for the lead region using the processor of the system, and combining the first property of the device region with the first property of the lead region to arrive at a total first property for the liquid system using the processor of the system.

A method of determining at least one property of a liquid system using a modeling system, the liquid system including at least one molecule in a solvent, the modeling system including a processor, comprises generating a quantum model of the liquid system using the processor of the modeling system, the quantum model including a device region and a lead region, the device region being spherical, paraboloid, cubic or arbitrary in shape and encompassing the at least one molecule and a portion of the solvent of the liquid system, the lead region encompassing a region of the solvent surrounding the device region, determining a first property of the device region by solving a first quantum equation for the device region using the processor of the system, determining the first property of the lead region by solving the first quantum equation under open boundary conditions for the lead region using the processor of the system, and combining the first property of the device region with the first property of the lead region to arrive at a total first property for the liquid system using the processor of the system.

An optoelectronic system can include a single walled carbon nanotube (SWNT) device. The SWNT can include a carrier-doping density with optical conditions that control trion formation that respond via optical, electrical, or magnetic stimuli. The carrier-doping density can include a hole-polaron or electron-polaron concentration.

An optoelectronic system can include a single walled carbon nanotube (SWNT) device. The SWNT can include a carrier-doping density with optical conditions that control trion formation that respond via optical, electrical, or magnetic stimuli. The carrier-doping density can include a hole-polaron or electron-polaron concentration.

A computational method for training a neural network force field (NNFF) configured to simulate molecular and/or atomic motion within a material system. The method includes the step of receiving molecular structure data of a molecule in the material system. The method also includes optimizing a geometry of the molecule using the molecular structure data and a density functional theory (DFT) simulation to obtain DFT optimized geometry data. The method further includes optimizing the geometry of the molecule using the molecular structure data and a classical force field (FF) simulation to obtain FF optimized geometry data. The method also includes outputting NNFF training data comprised of the DFT optimized geometry data and the FF optimized geometry data. The NNFF training data is configured to train an NNFF for simulating molecular and/or atomic molecular and/or atomic motion within the material system.

A system can include one or more processors configured to identify a candidate molecule, provide the candidate molecule as an input to a simulation, operate the simulation, monitor at least one parameter of the simulation, modify the candidate molecule based on the at least one parameter, and output the modified candidate molecule responsive to a convergence condition being satisfied.

Devices including nematic liquid crystal-forming molecules are disclosed. The molecules include one or more dipoles and exist in a ferroelectric nematic state. Exemplary devices can further include an electrode for applying an electric field in, for example, and in-plane direction.