Naesung Lyu

Automated extraction of chemical structure information from digital raster images

BackgroundTo search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated.ResultsThis paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns.ConclusionThe availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links to scientific research articles.

Topology Optimization of Multicomponent Beam Structure via Decomposition-Based Assembly Synthesis

This paper presents a method for synthesizing multicomponent beam structural assemblies with maximum structural performance and manufacturability. The problem is posed as a relaxation of decomposition-based assembly synthesis, where both topology and decomposition of a structure are regarded as variables over a ground structure with nonoverlapping beams. A multiobjective genetic algorithm with graph-based crossover, coupled with FEM analyses, is used to obtain Pareto optimal solutions to this problem, exhibiting trade-offs among structural stiffness, total weight, component manufacturability (size and simplicity), and the number of joints. Case studies with a cantilever and a simplified automotive floor frame are presented, and representative designs in the Pareto front are examined for the trade-offs among the multiple criteria. @DOI: 10.1115/1.1814671#

Decomposition-based assembly synthesis of space frame structures using joint library

This paper presents a method for identifying the optimal designs of components and joints in the space frame body structures of passenger vehicles considering structural characteristics, manufacturability and assembleability. Dissimilar to our previous work based on graph decomposition, the problem is posed as a simultaneous determination of the locations and types of joints in a structure and the cross sections of the joined structural frames, selected from a predefined joint library. The joint library is a set of joint designs containing the geometry of the feasible joints at each potential joint location and the cross sections of the joined frames, associated with their structural characteristics as equivalent torsional springs obtained from the finite element analyses of the detailed joint geometry. Structural characteristics of the entire structure are evaluated by finite element analyses of a beam-spring model constructed from the selected joints and joined frames. Manufacturability and assembleability are evaluated as the manufacturing and assembly costs estimated from the geometry of the components and joints, respectively. The optimization problem is solved by a multi-objective genetic algorithm using a direct crossover. A case study on an aluminum space frame (ASF) of a middle size passenger vehicle is discussed.

Decomposition-Based Assembly Synthesis for Structural Stiffness

This paper presents a method that systematically decomposes product geometry into a set of components considering the structural stiffness of the end product. A structure is represented as a graph of its topology, and the optimal decomposition is obtained by combining FEM analyses with a Genetic Algorithm. As the first case study, the side frame of a passenger car is decomposed for the minimum distortion of the front door panel geometry. As the second case study, the under body frame of a passenger car is decomposed for the minimum frame distortion. In both case studies, spot-weld joints are considered as joining methods, where each joint, which may contain multiple weld spots, is modeled as a torsional spring. First, the rates of the torsional springs are treated as constant values obtained in the literature. Second, they are treated as design variables within realistic bounds. By allowing the change in the joint rates, it is demonstrated that the optimal decomposition can achieve the smaller distortion with less amount of joint stiffness (hence less welding spots), than the optimal decomposition with the typical joint rates available in the literature.

Decomposition-Based Assembly Synthesis of a Three-Dimensional Body-in-White Model for Structural Stiffness

This paper presents an extension of our previous work on decomposition-based assembly synthesis for structural stiffness, where the three-dimensional finite element model of a vehicle body-in-white (BIW) is optimally decomposed into a set of components considering (1) stiffness of the assembled structure under given loading conditions, (2) manufacturability, and (3) assembleability of components. Two case studies, each focusing on the decomposition of a different portion of a BIW, are discussed. In the first case study, the side frame is decomposed for the minimum distortion of front door frame geometry under global bending. In the second case study, the side/floor frame and floor panels are decomposed for the minimum floor deflections under global bending. In each case study, multiobjective genetic algorithm with graph-based crossover, combined with finite element methods analyses, is used to obtain Pareto optimal solutions. Representative designs are selected from the Pareto front and trade-offs among stiffness, manufacturability, and assembleability are discussed.

Optimal Subassembly Partitioning of Space Frame Structures for In-Process Dimensional Adjustability and Stiffness

A method for optimally synthesizing multicomponent structural assemblies of an aluminum space frame (ASF) vehicle body is presented, which simultaneously considers structural stiffness, manufacturing and assembly costs and dimensional integrity under a unified framework based on joint libraries. The optimization problem is posed as a simultaneous determination of the location and feasible types of joints in a structure selected from the predefined joint libraries, combined with the size optimization for the cross sections of the joined structural frames. The structural stiffness is evaluated by finite element analyses of a beam-spring model modeling the joints and joined frames. Manufacturing and assembly costs are estimated based on the geometries of the components and joints. Dissimilar to the enumerative approach in our previous work, dimensional integrity of a candidate assembly is evaluated as the adjustability of the given critical dimensions, using an internal optimization routine that finds the optimal subassembly partitioning of an assembly for in-process adjustability. The optimization problem is solved by a multiobjective genetic algorithm. An example on an ASF of the midsize passenger vehicle is presented, where the representative designs in the Pareto set are examined with respect to the three design objectives.

Topology Optimization of Multi-Component Structures via Decomposition-Based Assembly Synthesis

A method is presented for synthesizing multi-component structural assemblies with maximum structural performance and manufacturability. The problem is posed as a relaxation of decomposition-based assembly synthesis [1,2,3], where both topology and decomposition of a structure are regarded as variables over a ground structure with non-overlapping beams. A multi-objective genetic algorithm [4,5] with graph-based crossover [6,7,8], coupled with FEM analyses, is used to obtain Pareto optimal solutions to this problem, exhibiting trade-offs among structural stiffness, total weight, component manufacturability (size and simplicity), and the number of joints. Case studies with a cantilever and a simplified automotive floor frame are presented, and representative designs in the Pareto front are examined for the trade-offs among the multiple criteria.Copyright

Decomposition-Based Assembly Synthesis Based on Structural Stiffness Considerations

This paper presents a method for systematically decomposes product geometry into a set of components considering the structural stiffness of the end product. A structure is represented a graph of its topology, and the optimal decomposition is obtained by combining FEM analyses with a Genetic Algorithm. As a case study, the side frame of a passenger car is decomposed for the minimum distortion of the front door panel geometry, where spot-welded joints are modeled as torsional springs. First, the rates of the torsional springs are treated as constant values obtained in the literature. Second, they are treated as design variables within realistic bounds. By allowing the change in the joint rates, it is demonstrated that the optimal decomposition can achieve the smaller distortion with less amount of joint stiffness (hence less welding spots), than the optimal decomposition with the typical joint rates available in the literature.

Design of Automotive Torsion Beam Suspension Using Lumped-Compliance Linkage Models

This paper presents a new method for efficiently and accurately modeling the elasto-kinematic behaviors of torsion beam suspension systems and of other similar classes of mechanical systems, and a design method utilizing the models. The torsion beam is represented as a linkage of lumped mass joined by nonlinear springs, bending and torsion, whose stiffness are identified via off-line computational experiments using nonlinear finite element simulations. A number of such computer experiments are conducted off-line for representative dimensions of torsion beams, and the results are stored in surrogate response models. During design iterations, these surrogate response models are utilized to automatically construct a lumped-compliance linkage model of a torsion beam and integrate it into a multi-body suspension system model that can be simulated using commercial software. Comparison with a nonlinear finite element analysis demonstrates much improved accuracy of the proposed model over commercial flexible multi-body simulation software, with comparable computational speed. Finally, an example is presented on the multi-objective optimization of the cross section of the torsion beam using the developed surrogate response models.

Decomposition-based assembly synthesis for structural stiffness and dimensional integrity

A method for optimally synthesizing multi-component structural assemblies of an aluminum space frame (ASF) vehicle body is presented, which simultaneously considers structural stiffness, manufacturing and assembly cost and dimensional integrity under a unified framework based on joint libraries. The optimization problem is posed as a simultaneous determination of the location and feasible types of joints in a structure selected from the predefined joint libraries, combined with the size optimization for the cross sections of the joined structural frames. The structural stiffness is evaluated by finite element analyses of a beam-spring model modeling the joints and joined frames. Manufacturing and assembly costs are estimated based on the geometries of the components and joints. Dimensional integrity is evaluated as the adjustability of the assembly for the given critical dimensions. The optimization problem is solved by a multi-objective genetic algorithm. An example on an ASF of the mid-size passenger vehicle is presented, where the representative designs in the Pareto set are examined with respect to the three design objectives.Copyright