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The presentation summarizes part of our work on the PrOMMiS project. It describes a systematic benchmarking activity of data-driven optimization algorithms for self-driving laboratories in critical materials manufacturing.
This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.
Abstract not provided
One of the goals in developing GSAS-II was to expand from the capabilities of the original General Structure Analysis System (GSAS) which largely encompassed just structure refinement and post refinement analysis. GSAS-II has been written almost entirely in Python loaded with graphics, GUI and mathematical packages (matplotlib, pyOpenGL, wxpython, numpy and scipy). Thus, GSAS-II has a fully developed modern GUI as well as extensive graphical display of data and results. However, the structure and operation of Python has required new approaches to many of the algorithms used in crystal structure analysis. The extensions beyond GSAS include image calibration/integration as well as peak fitting and unit cell indexing for powder data which are precursors for structure solution. Structure solution within GSAS-II begins with either Pawley or LeBail extracted structure factors from powder data or those measured in a single crystal experiment. Both charge flipping and Monte Carlo-Simulated Annealing techniques are available; the former can be applied to (3+1) incommensurate structures as well as conventional 3D structures.
Model selection for water quality forecasting depends on many factors including analyst expertise and cost, stakeholder involvement and expected performance. Water quality forecasting in arid river basins is especially challenging given the importance of protecting beneficial uses in these environments and the livelihood of agricultural communities. In the agriculture-dominated San Joaquin River Basin of California, real-time salinity management (RTSM) is a state-sanctioned program that helps to maximize allowable salt export while protecting existing basin beneficial uses of water supply. The RTSM strategy supplants the federal total maximum daily load (TMDL) approach that could impose fines associated with exceedances of monthly and annual salt load allocations of up to $1 million per year based on average year hydrology and salt load export limits. The essential components of the current program include the establishment of telemetered sensor networks, a web-based information system for sharing data, a basin-scale salt load assimilative capacity forecasting model and institutional entities tasked with performing weekly forecasts of river salt assimilative capacity and scheduling west-side drainage export of salt loads. Web-based information portals have been developed to share model input data and salt assimilative capacity forecasts together with increasing stakeholder awareness and involvement in water quality resource management activities in the river basin. Two modeling approaches have been developed simultaneously. The first relies on a statistical analysis of the relationship between flow and salt concentration at three compliance monitoring sites and the use of these regression relationships for forecasting. The second salt load forecasting approach is a customized application of the Watershed Analysis Risk Management Framework (WARMF), a watershed water quality simulation model that has been configured to estimate daily river salt assimilative capacity and to provide decision support for real-time salinity management at the watershed level. Analysis of the results from both model-based forecasting approaches over a period of five years shows that the regression-based forecasting model, run daily Monday to Friday each week, provided marginally better performance. However, the regression-based forecasting model assumes the same general relationship between flow and salinity which breaks down during extreme weather events such as droughts when water allocation cutbacks among stakeholders are not evenly distributed across the basin. A recent test case shows the utility of both models in dealing with an exceedance event at one compliance monitoring site recently introduced in 2020.
Today’s “grand challenge” neutron transport problems require 3-D meshes with billions of cells, hundreds of energy groups, and accurate quadratures and scattering expansions. Leadership-class computers provide platforms on which high-fidelity fluxes can be calculated. However, appropriate methods are needed that can use these machines effectively. Such methods must be able to to use hundreds of thousands of cores and have good convergence properties. Rayleigh quotient iteration (RQI) is an eigenvalue solver that has been added to the SN code Denovo to address convergence. Rayleigh quotient iteration is an optimal shifted inverse iteration method that should converge in fewer iterations than the more common power method and other shifted inverse iteration methods for many problems of interest. Denovo’s RQI uses a new multigroup Krylov solver for the fixed source solutions inside every iteration that allows parallelization in energy in addition to space and angle. This Krylov solver has been shown to scale successfully to 200,000 cores: for example one test problem scaled from 69,120 cores to 190,080 cores with 98% efficiency. This paper shows that RQI works for some small problems. However, the Krylov method upon which it relies does not always converge because RQI creates ill-conditioned systems. This result leads to the conclusion that preconditioning is needed to allow this method to be applicable to a wider variety of problems.
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Delta modulation as a pulse duration-amplitude modulation system, using transform methods and digital computation
Dynamic system stability, developments, application and literature
Stability theory application to control, circuit theory and aerospace systems
Thin elastic plates dynamic stability under random distribution edge loading using theory of linear stochastic systems
Parameter estimation techniques are discussed with emphasis on unbiased estimates in the presence of noise. A distinction between open and closed loop systems is made. A method is given based on the application of external forcing functions consisting of a sun of sinusoids; this method is thus based on the estimation of Fourier coefficients and is applicable for models with poles and zeros in open and closed loop systems.
This paper presents an optimal strategy for making impulsive correction to a multi-target trajectory by a single maneuver. The concept of an optimal maneuver time is introduced. The choice of suitable weighting functions is explored to enable one to properly translate the subjective desire of mission success into an objective cost function whose minimization yields the optimal strategy. It is shown that a number of strategies previously formulated are derivable from one general expression. A number of other interesting properties of the optimal strategy are described. Numerical results are presented for a typical two-target mission. It is shown that the strategy formulated is optimal. For some perturbations, there exists an optimal maneuver time different from the time of initiation of the perturbation. That is, the physical properties of the trajectory can be exploited to select the optimal time of making a corrective maneuver.
Recent advances in observational techniques related to geodetic work (VLBI, laser ranging) make it imperative that more consideration should be given to modeling problems. Uncertainties in the effect of atmospheric refraction, polar motion and precession-nutation parameters, cannot be dispensed with in the context of centimeter level geodesy. Even physical processes that have generally been previously altogether neglected (station motions) must now be taken into consideration. The problem of modeling functions of time or space, or at least their values at observation points (epochs) is explored. When the nature of the function to be modeled is unknown. The need to include a limited number of terms and to a priori decide upon a specific form may result in a representation which fails to sufficiently approximate the unknown function. An alternative approach of increasing application is the modeling of unknown functions as stochastic processes.
The effect of fuselage-induced upwash on the flapwise motion of a hinged rotor blade is considered. The typical upwash field is simulated through the flow produced by a moving point source. The resulting blade response is then approximated by its rigid flapping and first bending mode. The perturbation blade pitch variation required to alleviate its response to the upwash in the sense of either reducing the increased hub shear or minimization of the blade overall time averaged deflection, is determined. Calculations are carried out for a model rotor and for the case with increased Lock number. The results are presented in graph form. It is found that the minimum blade deflection criteria suppress the rigid flapping by a large amount and reduce the peak-to-peak value of the blade hub shear by at least 50 percent without causing an additional increase in blade stresses.
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The purpose of this informal paper is to discuss certain robustness issues associated with existing adaptive control algorithms. A modeling framework for incorporating high-frequency unknown dynamics in the adaptive control framework is suggested. Possible fundamental limitations of existing adaptive control framework is suggested. Possible fundamental limitations of existing adaptive control algorithms are also discussed, with emphasis upon their closed-loop stability properties in the presence of unmodeled high-frequency dynamics.
Chaos in an Anosov-type mechanical system is eliminated by referring the governing equations to a specially selected rapidly oscillating (non-inertial) frame of reference in which the stabilization effect is caused by inertia forces. The result is generalized to any orbitally unstable mechanical system.