Abstract: Feature vector feasibility is estimated by generating a target structure vector that represents numbers of a plurality of partial structures, from a feature vector of a molecule candidate, determining whether a molecule structure of the molecule candidate is feasible by using at least the target structure vector.

Abstract: A computer implemented method of modifying molecular structures constrained by a budget is provided. The computer implemented method includes receiving from a user a subset of molecules, where each molecule is represented as a generation path, and receiving from the user an allotted budget for modifying a selection of molecules from the subset of molecules. The computer implemented method further includes testing a first molecule, and reducing the allotted budget based on the resources expended to test the first molecule. The computer implemented method further includes testing a second molecule, and reducing the allotted budget based on the resources expended to test the second molecule. The computer implemented method further includes determining a remaining amount of the allotted budget, and testing additional molecules from the subset of molecules until the allotted budget is exhausted. The computer implemented method further includes presenting the tested molecules to the user.

Abstract: A computer-implemented method for simultaneous feature selection and hyperparameter optimization of non-linear models of machine learning is provided including setting a first solution having first hyperparameters and a first set of features of a plurality of features of a training data set, initializing a weight table providing a score for each feature of the first set of features, and initializing a discrepancy. The method further includes performing a limited discrepancy search (LDS), according to an order based on the weight table, to obtain a second solution having second hyperparameters and a second set of features by swapping the first set of features and switching the first hyperparameters from the first solution with the discrepancy, while updating the weight table during LDS, comparing the second solution with the first solution, and obtaining a new solution with improved features and hyperparameters, as an optimized solution.

Abstract: Methods and systems for scheduling include implementing a schedule based on a path in a search tree having an optimal associated priority score. Each node in the search tree represents a scheduling unit formed from a priority queue that includes orders from multiple mutually compatible sets of orders. Each path through the search tree represents a sequence of orders and has an associated priority score.

Abstract: Feature vector feasibility is estimated by generating a target structure vector that represents numbers of a plurality of partial structures, from a feature vector of a molecule candidate, determining whether a molecule structure of the molecule candidate is feasible by using at least the target structure vector.

Abstract: Molecular structure generation with substructure representations is provided. The computer-implemented method, comprises: selecting, by a device operatively coupled to a processor, a vertex in an existing graph of a molecular structure; replacing, by the device, the selected vertex with a sub-structure representation of a molecule, the sub-structure representation including two or more vertices; connecting, by the device, a new vertex to the sub-structure representation in the existing graph to generate a new graph; labeling, by the device, each of a plurality of vertices of the new graph by a canonical labeling method; and determining, by the device, whether a vertex that has a minimum label is the new vertex.

Abstract: Molecular structure generation with substructure representations is provided. The computer-implemented method, comprises: selecting, by a device operatively coupled to a processor, a vertex in an existing graph of a molecular structure; replacing, by the device, the selected vertex with a sub-structure representation of a molecule, the sub-structure representation including two or more vertices; connecting, by the device, a new vertex to the sub-structure representation in the existing graph to generate a new graph; labeling, by the device, each of a plurality of vertices of the new graph by a canonical labeling method; and determining, by the device, whether a vertex that has a minimum label is the new vertex.

Abstract: Methods and systems for scheduling include implementing a schedule based on a path in a search tree having an optimal associated priority score. Each node in the search tree represents a scheduling unit formed from a priority queue that includes orders from multiple mutually compatible sets of orders. Each path through the search tree represents a sequence of orders and has an associated priority score.

Abstract: Methods and systems for scheduling include forming a search tree. Each node in the search tree represents a scheduling unit formed from a priority queue that includes orders from multiple, mutually compatible sets of orders and wherein each path through the search tree represents a sequence of orders and has an associated priority score. The search tree is searched for a path having an optimal associated priority score. A schedule is implemented based on the path having the optimal associated priority score.

Abstract: Methods and systems for scheduling include forming a search tree. Each node in the search tree represents a scheduling unit formed from a priority queue that includes orders from multiple, mutually compatible sets of orders and wherein each path through the search tree represents a sequence of orders and has an associated priority score. The search tree is searched for a path having an optimal associated priority score. A schedule is implemented based on the path having the optimal associated priority score.

Abstract: A method for searching transition routes from an initial state of a plurality of stackable items to a target state by a computer at predetermined conditions includes connecting between transitionable states at an edge by a single handling operation transitioning from the initial state to the target state, to generate a state space graph; evaluating a lower bound of handling operation cost from a certain state to the target state, based on both the stacking sequence of the plurality of items in the certain state and the stacking sequence of the plurality of items in the target state; and searching a route from the initial state to the target state where the handling operation cost is minimal on the state space graph using a heuristic search algorithm based on the lower bound.

Abstract: A method for searching transition routes from an initial state of a plurality of stackable items to a target state by a computer at predetermined conditions includes connecting between transitionable states at an edge by a single handling operation transitioning from the initial state to the target state, to generate a state space graph; evaluating a lower bound of handling operation cost from a certain state to the target state, based on both the stacking sequence of the plurality of items in the certain state and the stacking sequence of the plurality of items in the target state; and searching a route from the initial state to the target state where the handling operation cost is minimal on the state space graph using a heuristic search algorithm based on the lower bound.

Abstract: System, method and computer program product for combined scheduling of two different slab sequences by a rational technique. A two-dimensional grid graph having a direct slab sequence as a first dimension and an inventory slab sequence as a second dimension is prepared by processing of a computer as a data structure represented on a memory or a hard disk drive of the computer. A processing program of the computer generates two child nodes corresponding to a direct slab and an inventory slab, in each node of the two-dimensional graph according to a predetermined algorithm. By defining an appropriate weighting function, the processing program of the computer weights edges between nodes in the two-dimensional grid graph. After forming the weighted graph on a storage device of the computer such as the memory or the hard disk drive, the processing program of the computer calculates a path from a start point to an end point as a shortest path search problem.

Abstract: A method for searching transition routes from an initial state of a plurality of stackable items to a target state by a computer at predetermined conditions includes connecting between transitionable states at an edge by a single handling operation transitioning from the initial state to the target state, to generate a state space graph; evaluating a lower bound of handling operation cost from a certain state to the target state, based on both the stacking sequence of the plurality of items in the certain state and the stacking sequence of the plurality of items in the target state; and searching a route from the initial state to the target state where the handling operation cost is minimal on the state space graph using a heuristic search algorithm based on the lower bound.

Abstract: A method for searching transition routes from an initial state of a plurality of stackable items to a target state by a computer at predetermined conditions includes connecting between transitionable states at an edge by a single handling operation transitioning from the initial state to the target state, to generate a state space graph; evaluating a lower bound of handling operation cost from a certain state to the target state, based on both the stacking sequence of the plurality of items in the certain state and the stacking sequence of the plurality of items in the target state; and searching a route from the initial state to the target state where the handling operation cost is minimal on the state space graph using a heuristic search algorithm based on the lower bound.

Abstract: A method and system for optimizing modules of a steel manufacturing process includes a plurality of manufacturing modules for a manufacturing process. Each of the modules have a plurality of steps. The plurality of modules include at least an upstream module, a casting module, and a downstream module. Each of the plurality of modules have parameters, and include at least one variable event. The variable event is adjustable for optimization of the manufacturing process while the parameters are being maintained for each of the plurality of modules. A communication system is used for exchanging information between the modules while the manufacturing process is occurring to adjust the at least one variable event for optimizing the manufacturing process.

Abstract: A system, method, and computer program for editing a production schedule. The system includes: a storage unit storing master data; a receiving unit receiving the master data; a duplicating unit generating editing data; an editing operation unit generating preliminarily-edited data based on an editing command; an identification unit identifying an item edited in the preliminarily-edited data with respect to the master data; a determination unit determining whether the inputted editing command is valid or invalid, wherein tag information is appended to an item being the same as the edited item; and an updating unit generating the preliminarily-edited data in which the editing command determined to be valid is reflected and to which the tag information is appended and updating the master data by using the generated preliminarily-edited data. A method and computer program are also provided.

Abstract: A method and system for optimizing modules of a steel manufacturing process includes a plurality of manufacturing modules for a manufacturing process. Each of the modules have a plurality of steps. The plurality of modules include at least an upstream module, a casting module, and a downstream module. Each of the plurality of modules have parameters, and include at least one variable event. The variable event is adjustable for optimization of the manufacturing process while the parameters are being maintained for each of the plurality of modules. A communication system is used for exchanging information between the modules while the manufacturing process is occurring to adjust the at least one variable event for optimizing the manufacturing process.

Abstract: System, method and computer program product for combined scheduling of two different slab sequences by a rational technique. A two-dimensional grid graph having a direct slab sequence as a first dimension and an inventory slab sequence as a second dimension is prepared by processing of a computer as a data structure represented on a memory or a hard disk drive of the computer. A processing program of the computer generates two child nodes corresponding to a direct slab and an inventory slab, in each node of the two-dimensional graph according to a predetermined algorithm. By defining an appropriate weighting function, the processing program of the computer weights edges between nodes in the two-dimensional grid graph. After forming the weighted graph on a storage device of the computer such as the memory or the hard disk drive, the processing program of the computer calculates a path from a start point to an end point as a shortest path search problem.

Abstract: A system for determining a processing sequence of steel plates includes a constraint storage unit for storing positional constraints that define ranges of positions into which each type of steel plate is to be inserted when the steel plates are arranged in the processing sequence; a selecting unit for preferentially selecting, as a position into which a new steel plate is to be inserted in an array of steel plates already arranged in the processing sequence, a position having a larger expectation value of the number of steel plates that can be further inserted into the array of steel plates after the insertion of the new steel plate while satisfying the positional constraints; and an inserting unit for inserting the new steel plate into the selected position and for outputting data indicating the array of steel plates after the insertion.