Freeform User Interfaces for Graphical Computing

報告番号: 甲15222 ; 学位授与年月日: 2000-03-29 ; 学位の種別: 課程博士 ; 学位の種類: 博士(工学) ; 学位記番号: 博工第4717号 ; 研究科・専攻: 工学系研究科情報工学専

State-of-the-art on research and applications of machine learning in the building life cycle

Fueled by big data, powerful and affordable computing resources, and advanced algorithms, machine learning has been explored and applied to buildings research for the past decades and has demonstrated its potential to enhance building performance. This study systematically surveyed how machine learning has been applied at different stages of building life cycle. By conducting a literature search on the Web of Knowledge platform, we found 9579 papers in this field and selected 153 papers for an in-depth review. The number of published papers is increasing year by year, with a focus on building design, operation, and control. However, no study was found using machine learning in building commissioning. There are successful pilot studies on fault detection and diagnosis of HVAC equipment and systems, load prediction, energy baseline estimate, load shape clustering, occupancy prediction, and learning occupant behaviors and energy use patterns. None of the existing studies were adopted broadly by the building industry, due to common challenges including (1) lack of large scale labeled data to train and validate the model, (2) lack of model transferability, which limits a model trained with one data-rich building to be used in another building with limited data, (3) lack of strong justification of costs and benefits of deploying machine learning, and (4) the performance might not be reliable and robust for the stated goals, as the method might work for some buildings but could not be generalized to others. Findings from the study can inform future machine learning research to improve occupant comfort, energy efficiency, demand flexibility, and resilience of buildings, as well as to inspire young researchers in the field to explore multidisciplinary approaches that integrate building science, computing science, data science, and social science

Exploiting hybrid parallelism in the kinematic analysis of multibody systems based on group equations

Computational kinematics is a fundamental tool for the design, simulation, control, optimization and dynamic analysis of multibody systems. The analysis of complex multibody systems and the need for real time solutions requires the development of kinematic and dynamic formulations that reduces computational cost, the selection and efficient use of the most appropriated solvers and the exploiting of all the computer resources using parallel computing techniques. The topological approach based on group equations and natural coordinates reduces the computation time in comparison with well-known global formulations and enables the use of parallelism techniques which can be applied at different levels: simultaneous solution of equations, use of multithreading routines, or a combination of both. This paper studies and compares these topological formulation and parallel techniques to ascertain which combination performs better in two applications. The first application uses dedicated systems for the real time control of small multibody systems, defined by a few number of equations and small linear systems, so shared-memory parallelism in combination with linear algebra routines is analyzed in a small multicore and in Raspberry Pi. The control of a Stewart platform is used as a case study. The second application studies large multibody systems in which the kinematic analysis must be performed several times during the design of multibody systems. A simulator which allows us to control the formulation, the solver, the parallel techniques and size of the problem has been developed and tested in more powerful computational systems with larger multicores and GPU.This work was supported by the Spanish MINECO, as well as European Commission FEDER funds, under grant TIN2015-66972-C5-3-

Computational structure‐based drug design: Predicting target flexibility

The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early phases of drug discovery. Medium and small companies with strong focus on computational chemistry are being created, some of them having introduced important leads in drug design pipelines. An important source for this success is the extraordinary development of faster and more efficient techniques for describing flexibility in three‐dimensional structural molecular modeling. At different levels, from docking techniques to atomistic molecular dynamics, conformational sampling between receptor and drug results in improved predictions, such as screening enrichment, discovery of transient cavities, etc. In this review article we perform an extensive analysis of these modeling techniques, dividing them into high and low throughput, and emphasizing in their application to drug design studies. We finalize the review with a section describing our Monte Carlo method, PELE, recently highlighted as an outstanding advance in an international blind competition and industrial benchmarks.We acknowledge the BSC-CRG-IRB Joint Research Program in Computational Biology. This work was supported by a grant from the Spanish Government CTQ2016-79138-R.J.I. acknowledges support from SVP-2014-068797, awarded by the Spanish Government.Peer ReviewedPostprint (author's final draft