Optimization of synchrotron radiation parameters using swarm intelligence and evolutionary algorithms.

Alignment of each optical element at a synchrotron beamline takes days, even weeks, for each experiment costing valuable beam time. Evolutionary algorithms (EAs), efficient heuristic search methods based on Darwinian evolution, can be utilized for multi-objective optimization problems in different application areas. In this study, the flux and spot size of a synchrotron beam are optimized for two different experimental setups including optical elements such as lenses and mirrors. Calculations were carried out with the X-ray Tracer beamline simulator using swarm intelligence (SI) algorithms and for comparison the same setups were optimized with EAs. The EAs and SI algorithms used in this study for two different experimental setups are the Genetic Algorithm (GA), Non-dominated Sorting Genetic Algorithm II (NSGA-II), Particle Swarm Optimization (PSO) and Artificial Bee Colony (ABC). While one of the algorithms optimizes the lens position, the other focuses on optimizing the focal distances of Kirkpatrick-Baez mirrors. First, mono-objective evolutionary algorithms were used and the spot size or flux values checked separately. After comparison of mono-objective algorithms, the multi-objective evolutionary algorithm NSGA-II was run for both objectives - minimum spot size and maximum flux. Every algorithm configuration was run several times for Monte Carlo simulations since these processes generate random solutions and the simulator also produces solutions that are stochastic. The results show that the PSO algorithm gives the best values over all setups.

Solar photovoltaic panel production in Mexico: A novel machine learning approach.

This study examines the potential for widespread solar photovoltaic panel production in Mexico and emphasizes the country's unique qualities that position it as a strong manufacturing candidate in this field. An advanced model based on artificial neural networks has been developed to predict solar photovoltaic panel plant metrics. This model integrates a state-of-the-art non-linear programming framework using Pyomo as well as an innovative optimization and machine learning toolkit library. This approach creates surrogate models for individual photovoltaic plants including production timelines. While this research, conducted through extensive simulations and meticulous computations, unveiled that Latin America has been significantly underrepresented in the production of silicon, wafers, cells, and modules within the global market; it also demonstrates the substantial potential of scaling up photovoltaic panel production in Mexico, leading to significant economic, social, and environmental benefits. By hyperparameter optimization, an outstanding and competitive artificial neural network model has been developed with a coefficient of determination values above 0.99 for all output variables. It has been found that water and energy consumption during PV panel production is remarkable. However, water consumption (33.16 × 10-4 m3/kWh) and the emissions generated (1.12 × 10-6 TonCO2/kWh) during energy production are significantly lower than those of conventional power plants. Notably, the results highlight a positive economic trend, with module production plants generating the highest profits (35.7%) among all production stages, while polycrystalline silicon production plants yield comparatively lower earnings (13.0%). Furthermore, this study underscores a critical factor in the photovoltaic panel production process which is that cell production plants contribute the most to energy consumption (39.7%) due to their intricate multi-stage processes. The blending of Machine Learning and optimization models heralds a new era in resource allocation for a more sustainable renewable energy sector, offering a brighter, greener future.

An effective no-reference image quality index prediction with a hybrid Artificial Intelligence approach for denoised MRI images.

As the quantity and significance of digital pictures in the medical industry continue to increase, Image Quality Assessment (IQA) has recently become a prevalent subject in the research community. Due to the wide range of distortions that Magnetic Resonance Images (MRI) can experience and the wide variety of information they contain, No-Reference Image Quality Assessment (NR-IQA) has always been a challenging study issue. In an attempt to address this issue, a novel hybrid Artificial Intelligence (AI) is proposed to analyze NR-IQ in massive MRI data. First, the features from the denoised MRI images are extracted using the gray level run length matrix (GLRLM) and EfficientNet B7 algorithm. Next, the Multi-Objective Reptile Search Algorithm (MRSA) was proposed for optimal feature vector selection. Then, the Self-evolving Deep Belief Fuzzy Neural network (SDBFN) algorithm was proposed for the effective NR-IQ analysis. The implementation of this research is executed using MATLAB software. The simulation results are compared with the various conventional methods in terms of correlation coefficient (PLCC), Root Mean Square Error (RMSE), Spearman Rank Order Correlation Coefficient (SROCC) and Kendall Rank Order Correlation Coefficient (KROCC), and Mean Absolute Error (MAE). In addition, our proposed approach yielded a quality number approximately we achieved significant 20% improvement than existing methods, with the PLCC parameter showing a notable increase compared to current techniques. Moreover, the RMSE number decreased by 12% when compared to existing methods. Graphical representations indicated mean MAE values of 0.02 for MRI knee dataset, 0.09 for MRI brain dataset, and 0.098 for MRI breast dataset, showcasing significantly lower MAE values compared to the baseline models.

Mitigating Measurement Inaccuracies in Digital Twins of Construction Machinery through Multi-Objective Optimization.

The advent of digital twins facilitates the generation of high-fidelity replicas of actual systems or assets, thereby enhancing the design's performance and feasibility. When developing digital twins, precise measurement data is essential to ensure alignment between the actual and digital models. However, inherent uncertainties in sensors and models lead to disparities between observed and predicted (simulated) behaviors. To mitigate these uncertainties, this study originally proposes a multi-objective optimization strategy utilizing a Gaussian process regression surrogate model, which integrates various uncertain parameters, such as load angle, bucket cylinder stroke, arm cylinder stroke, and boom cylinder stroke. This optimization employs a genetic algorithm to indicate the Pareto frontiers regarding the pressure exerted on the boom, arm, and bucket cylinders. Subsequently, TOPSIS is applied to ascertain the optimal candidate among the identified Pareto optima. The findings reveal a substantial congruence between the experimental and numerical outcomes of the devised virtual model, in conjunction with the TOPSIS-derived optimal parameter configuration.

A novel multi-objective robust possibilistic flexible programming to design a sustainable apparel closed-loop supply chain network.

Designing a sustainable Closed-Loop Supply Chain (CLSC) network is imperative for the apparel industry, given its escalating adverse effects on economic, environmental, and social dimensions. In this study, a novel tri-objective location-allocation optimization model is specifically developed for designing a sustainable apparel CLSC, incorporating the industry's unique facilities. The aim of the model is to simultaneously minimize the costs and negative environmental impacts while maximizing social benefits under demands and returns uncertainty. A notable research contribution lies in addressing the unique challenges of treating different types of returns, including commercial, End Of Use (EOU) and End Of Life (EOL) returns due to their uncertain quality and quantity. Additionally, the model optimizes the environmental performance levels of production facilities, a novel aspect in the apparel CLSC research. Moreover, the flexibility of constraints related to the demand fulfilment is considered. To cope with such flexibility and uncertainties, a new hybrid robust possibilistic flexible programming model is developed, by extending the previous methodologies. A core innovation of this solution approach lies in the pioneering utilization of hexagonal fuzzy numbers for uncertain epistemic parameters, making a significant advancement in the field of CLSC. Comparative analysis with the similar studies demonstrates the superiority of the proposed model, incorporating hexagonal fuzzy numbers over the method using triangular fuzzy numbers. Furthermore, AUGMECON method using lexicographic optimization is applied to handle the multi-objective model. The application of the proposed model is shown focusing on Southwestern Ontario in Canada. The results reveal that commercial and EOU returns have a more detrimental impact on economic, environmental, and social sustainability aspects compared to EOL returns.

Integrated simulation-surrogate-optimization modeling framework for multiple tradeoffs among socioeconomic and ecological targets in reservoir operations.

Integrated reservoir water quantity and quality management is significant for water supply security and river ecosystem health. However, the spatiotemporal heterogeneity of water quality and the nonuniform response of multiple indicators to operation changes make it difficult to determine optimal operation schedules. This study proposes a coupled simulation-surrogate-optimization modeling approach for compromising multiple water quantity and quality targets in reservoir operations. The Environmental Fluid Dynamics Code (EFDC) was used to simulate spatiotemporal reservoir water quality dynamics. Subsequently, an ecological damage assessment method was established, accounting for the spatiotemporal heterogeneity of multiple water quality indicators and the nonlinear relationship between the water quality deterioration and ecological damage. To quickly simulate the ecological damage, a surrogate model was developed using the nonlinear autoregressive network with exogenous inputs (NARX). Finally, the surrogate model was integrated into a reservoir operation optimization model for compromising socioeconomic and ecological targets. By applying the methods to China's Danjiangkou Reservoir as a case, it was shown that more even nutrient distribution in the reservoir increased water eutrophication area while reducing concentration peak values, which helped decrease the ecological damage. Operation changes could lead to opposite effects on in-reservoir and downstream ecological targets, increasing operation optimization complexity. Both ecological and socioeconomic benefits significantly increased (by 9.4%-16.4%) during dry years under the optimized operation scheme, implying that synergies were obtained. This study offers implications and a management tool for reservoir operations to address the multiple tradeoffs among socioeconomic and ecological benefits.

Wastewater treatment process enhancement based on multi-objective optimization and interpretable machine learning.

Optimization and control of wastewater treatment process (WTP) can contribute to cost reduction and efficiency. A wastewater treatment process multi-objective optimization (WTPMO) framework is proposed in this paper to provide suggestions for decision-making in setting parameters of WTP. Firstly, the prediction models based on Extreme Gradient Boosting (XGB) with Bayesian optimization (BO) are developed for predicting effluent water quality (EQ) and energy consumption (EC) for different influent quality and process parameter settings. Then, the SHapley Additive exPlanations (SHAP) algorithm is used to complement the interpretability of machine learning to quantitatively evaluate the impact of different features on the predicted targets. Finally, the Non-dominated Sorting Genetic Algorithm II (NSGA-II) with the Technique for Ordering Preferences on Similarity of Ideal Solutions (TOPSIS) is introduced to solve and make decisions on the multi-objective optimization problem. The WTPMO applicability is validated on Benchmark Simulation Model 1 (BSM1). The results show that BOXGB achieves accurate prediction for EQ and EC with R2 values of 0.923 and 0.965, respectively, indicating that BO can effectively select the model hyperparameters in XGB. Based on SHAP supplemented the interpretability of the model to fully explain how the influent water quality and decision variables affect the EQ and EC of the WTP. In addition, the optimized process parameters are determined based on NSGA-II and TOPSIS, and the EC optimization rate is 1.552% while guaranteeing water quality compliance. Overall, this research can effectively achieve the optimization of WTP, ensure that the effluent water quality meets the standards while reducing energy consumption, assist Wastewater treatment plants (WWTPs) to achieve more intelligent and efficient operation and maintenance management, and provide strong support for environmental protection and sustainable development goals.

Transformation scenarios towards multifunctional landscapes: A multi-criteria land-use allocation model applied to Jambi Province, Indonesia.

In tropical regions, shifting from forests and traditional agroforestry to intensive plantations generates conflicts between human welfare (farmers' demands and societal needs) and environmental protection. Achieving sustainability in this transformation will inevitably involve trade-offs between multiple ecological and socioeconomic functions. To address these trade-offs, our study used a new methodological approach allowing the identification of transformation scenarios, including theoretical landscape compositions that satisfy multiple ecological functions (i.e., structural complexity, microclimatic conditions, organic carbon in plant biomass, soil organic carbon and nutrient leaching losses), and farmers needs (i.e., labor and input requirements, total income to land, and return to land and labor) while accounting for the uncertain provision of these functions and having an actual potential for adoption by farmers. We combined a robust, multi-objective optimization approach with an iterative search algorithm allowing the identification of ecological and socioeconomic functions that best explain current land-use decisions. The model then optimized the theoretical land-use composition that satisfied multiple ecological and socioeconomic functions. Between these ends, we simulated transformation scenarios reflecting the transition from current land-use composition towards a normative multifunctional optimum. These transformation scenarios involve increasing the number of optimized socioeconomic or ecological functions, leading to higher functional richness (i.e., number of functions). We applied this method to smallholder farms in the Jambi Province, Indonesia, where traditional rubber agroforestry, rubber plantations, and oil palm plantations are the main land-use systems. Given the currently practiced land-use systems, our study revealed short-term returns to land as the principal factor in explaining current land-use decisions. Fostering an alternative composition that satisfies additional socioeconomic functions would require minor changes ("low-hanging fruits"). However, satisfying even a single ecological indicator (e.g., reduction of nutrient leaching losses) would demand substantial changes in the current land-use composition ("moonshot"). This would inevitably lead to a profit decline, underscoring the need for incentives if the societal goal is to establish multifunctional agricultural landscapes. With many oil palm plantations nearing the end of their production cycles in the Jambi province, there is a unique window of opportunity to transform agricultural landscapes.

Exergoeconomic Analysis and Optimization of a Biomass Integrated Gasification Combined Cycle Based on Externally Fired Gas Turbine, Steam Rankine Cycle, Organic Rankine Cycle, and Absorption Refrigeration Cycle.

Adopting biomass energy as an alternative to fossil fuels for electricity production presents a viable strategy to address the prevailing energy deficits and environmental concerns, although it faces challenges related to suboptimal energy efficiency levels. This study introduces a novel combined cooling and power (CCP) system, incorporating an externally fired gas turbine (EFGT), steam Rankine cycle (SRC), absorption refrigeration cycle (ARC), and organic Rankine cycle (ORC), aimed at boosting the efficiency of biomass integrated gasification combined cycle systems. Through the development of mathematical models, this research evaluates the system's performance from both thermodynamic and exergoeconomic perspectives. Results show that the system could achieve the thermal efficiency, exergy efficiency, and levelized cost of exergy (LCOE) of 70.67%, 39.13%, and 11.67 USD/GJ, respectively. The analysis identifies the combustion chamber of the EFGT as the component with the highest rate of exergy destruction. Further analysis on parameters indicates that improvements in thermodynamic performance are achievable with increased air compressor pressure ratio and gas turbine inlet temperature, or reduced pinch point temperature difference, while the LCOE can be minimized through adjustments in these parameters. Optimized operation conditions demonstrate a potential 5.7% reduction in LCOE at the expense of a 2.5% decrease in exergy efficiency when compared to the baseline scenario.

Search-based Automatic Repair for Fairness and Accuracy in Decision-making Software.

Decision-making software mainly based on Machine Learning (ML) may contain fairness issues (e.g., providing favourable treatment to certain people rather than others based on sensitive attributes such as gender or race). Various mitigation methods have been proposed to automatically repair fairness issues to achieve fairer ML software and help software engineers to create responsible software. However, existing bias mitigation methods trade accuracy for fairness (i.e., trade a reduction in accuracy for better fairness). In this paper, we present a novel search-based method for repairing ML-based decision making software to simultaneously increase both its fairness and accuracy. As far as we know, this is the first bias mitigation approach based on multi-objective search that aims to repair fairness issues without trading accuracy for binary classification methods. We apply our approach to two widely studied ML models in the software fairness literature (i.e., Logistic Regression and Decision Trees), and compare it with seven publicly available state-of-the-art bias mitigation methods by using three different fairness measurements. The results show that our approach successfully increases both accuracy and fairness for 61% of the cases studied, while the state-of-the-art always decrease accuracy when attempting to reduce bias. With our proposed approach, software engineers that previously were concerned with accuracy losses when considering fairness, are now enabled to improve the fairness of binary classification models without sacrificing accuracy.

DM-MOGA: a multi-objective optimization genetic algorithm for identifying disease modules of non-small cell lung cancer.

BACKGROUND: Constructing molecular interaction networks from microarray data and then identifying disease module biomarkers can provide insight into the underlying pathogenic mechanisms of non-small cell lung cancer. A promising approach for identifying disease modules in the network is community detection. RESULTS: In order to identify disease modules from gene co-expression networks, a community detection method is proposed based on multi-objective optimization genetic algorithm with decomposition. The method is named DM-MOGA and possesses two highlights. First, the boundary correction strategy is designed for the modules obtained in the process of local module detection and pre-simplification. Second, during the evolution, we introduce Davies-Bouldin index and clustering coefficient as fitness functions which are improved and migrated to weighted networks. In order to identify modules that are more relevant to diseases, the above strategies are designed to consider the network topology of genes and the strength of connections with other genes at the same time. Experimental results of different gene expression datasets of non-small cell lung cancer demonstrate that the core modules obtained by DM-MOGA are more effective than those obtained by several other advanced module identification methods. CONCLUSIONS: The proposed method identifies disease-relevant modules by optimizing two novel fitness functions to simultaneously consider the local topology of each gene and its connection strength with other genes. The association of the identified core modules with lung cancer has been confirmed by pathway and gene ontology enrichment analysis.

Multi-objective optimization of root phenotypes for nutrient capture using evolutionary algorithms.

Root phenotypes are avenues to the development of crop cultivars with improved nutrient capture, which is an important goal for global agriculture. The fitness landscape of root phenotypes is highly complex and multidimensional. It is difficult to predict which combinations of traits (phene states) will create the best performing integrated phenotypes in various environments. Brute force methods to map the fitness landscape by simulating millions of phenotypes in multiple environments are computationally challenging. Evolutionary optimization algorithms may provide more efficient avenues to explore high dimensional domains such as the root phenotypic space. We coupled the three-dimensional functional-structural plant model, SimRoot, to the Borg Multi-Objective Evolutionary Algorithm (MOEA) and the evolutionary search over several generations facilitated the identification of optimal root phenotypes balancing trade-offs across nutrient uptake, biomass accumulation, and root carbon costs in environments varying in nutrient availability. Our results show that several combinations of root phenes generate optimal integrated phenotypes where performance in one objective comes at the cost of reduced performance in one or more of the remaining objectives, and such combinations differed for mobile and non-mobile nutrients and for maize (a monocot) and bean (a dicot). Functional-structural plant models can be used with multi-objective optimization to identify optimal root phenotypes under various environments, including future climate scenarios, which will be useful in developing the more resilient, efficient crops urgently needed in global agriculture.

Multi-objective optimization via evolutionary algorithm (MOVEA) for high-definition transcranial electrical stimulation of the human brain.

Designing a transcranial electrical stimulation (tES) strategy requires considering multiple objectives, such as intensity in the target area, focality, stimulation depth, and avoidance zone. These objectives are often mutually exclusive. In this paper, we propose a general framework, called multi-objective optimization via evolutionary algorithm (MOVEA), which solves the non-convex optimization problem in designing tES strategies without a predefined direction. MOVEA enables simultaneous optimization of multiple targets through Pareto optimization, generating a Pareto front after a single run without manual weight adjustment and allowing easy expansion to more targets. This Pareto front consists of optimal solutions that meet various requirements while respecting trade-off relationships between conflicting objectives such as intensity and focality. MOVEA is versatile and suitable for both transcranial alternating current stimulation (tACS) and transcranial temporal interference stimulation (tTIS) based on high definition (HD) and two-pair systems. We comprehensively compared tACS and tTIS in terms of intensity, focality, and steerability for targets at different depths. Our findings reveal that tTIS enhances focality by reducing activated volume outside the target by 60%. HD-tTIS and HD-tDCS can achieve equivalent maximum intensities, surpassing those of two-pair tTIS, such as 0.51 V/m under HD-tACS/HD-tTIS and 0.42 V/m under two-pair tTIS for the motor area as a target. Analysis of variance in eight subjects highlights individual differences in both optimal stimulation policies and outcomes for tACS and tTIS, emphasizing the need for personalized stimulation protocols. These findings provide guidance for designing appropriate stimulation strategies for tACS and tTIS. MOVEA facilitates the optimization of tES based on specific objectives and constraints, advancing tTIS and tACS-based neuromodulation in understanding the causal relationship between brain regions and cognitive functions and treating diseases. The code for MOVEA is available at https://github.com/ncclabsustech/MOVEA.

Multi-objective genetic algorithm for synchrotron radiation beamline optimization.

In beamline design, there are many floating parameters that need to be tuned; manual optimization is time-consuming and laborious work, and it is also difficult to obtain well optimized results. Moreover, there are always several objectives that need to be considered and optimized at the same time, making the problem more complicated. For example, asking for both the flux and energy to be as large as possible is a usual requirement, but the changing trends of these two variables are often contradictory. In this study, a novel optimization method based on a multi-objective genetic algorithm is introduced, the first attempt to optimize a beamline with multiple objectives. In order to verify this method, beamline ID17 of the European Synchrotron Radiation Facility (ESRF) is taken as an example for simulation, with energy and dose rate as objectives. The result shows that this method can be effective for beamline optimization, and an optimal solution set can be obtained within 30 generations. For the solutions whose objectives are both improved compared with those of ESRF beamline ID17, the maximums of energy and dose rate increase by around 7% and 20%, respectively.

Analysis, identification and visualization of subgroups in genomics.

MOTIVATION: Cancer is a complex and heterogeneous disease involving multiple somatic mutations that accumulate during its progression. In the past years, the wide availability of genomic data from patients' samples opened new perspectives in the analysis of gene mutations and alterations. Hence, visualizing and further identifying genes mutated in massive sets of patients are nowadays a critical task that sheds light on more personalized intervention approaches. RESULTS: Here, we extensively review existing tools for visualization and analysis of alteration data. We compare different approaches to study mutual exclusivity and sample coverage in large-scale omics data. We complement our review with the standalone software AVAtar ('analysis and visualization of alteration data') that integrates diverse aspects known from different tools into a comprehensive platform. AVAtar supplements customizable alteration plots by a multi-objective evolutionary algorithm for subset identification and provides an innovative and user-friendly interface for the evaluation of concurrent solutions. A use case from personalized medicine demonstrates its unique features showing an application on vaccination target selection. AVAILABILITY: AVAtar is available at: https://github.com/sysbio-bioinf/avatar. CONTACT: hans.kestler@uni-ulm.de, phone: +49 (0) 731 500 24 500, fax: +49 (0) 731 500 24 502.

An Integrated Model to Conduct Multi-Criteria Technology Assessments: The Case of Electric Vehicle Batteries.

The large-scale adoption of low-carbon technologies can result in trade-offs between technical, socio-economic, and environmental aspects. To assess such trade-offs, discipline-specific models typically used in isolation need to be integrated to support decisions. Integrated modeling approaches, however, usually remain at the conceptual level, and operationalization efforts are lacking. Here, we propose an integrated model and framework to guide the assessment and engineering of technical, socio-economic, and environmental aspects of low-carbon technologies. The framework was tested with a case study of design strategies aimed to improve the material sustainability of electric vehicle batteries. The integrated model assesses the trade-offs between the costs, emissions, material criticality, and energy density of 20,736 unique material design options. The results show clear conflicts between energy density and the other indicators: i.e., energy density is reduced by more than 20% when the costs, emissions, or material criticality objectives are optimized. Finding optimal battery designs that balance between these objectives remains difficult but is essential to establishing a sustainable battery system. The results exemplify how the integrated model can be used as a decision support tool for researchers, companies, and policy makers to optimize low-carbon technology designs from various perspectives.

MAGNETO: Cell type marker panel generator from single-cell transcriptomic data.

Single-cell RNA sequencing experiments produce data useful to identify different cell types, including uncharacterized and rare ones. This enables us to study the specific functional roles of these cells in different microenvironments and contexts. After identifying a (novel) cell type of interest, it is essential to build succinct marker panels, composed of a few genes referring to cell surface proteins and clusters of differentiation molecules, able to discriminate the desired cells from the other cell populations. In this work, we propose a fully-automatic framework called MAGNETO, which can help construct optimal marker panels starting from a single-cell gene expression matrix and a cell type identity for each cell. MAGNETO builds effective marker panels solving a tailored bi-objective optimization problem, where the first objective regards the identification of the genes able to isolate a specific cell type, while the second conflicting objective concerns the minimization of the total number of genes included in the panel. Our results on three public datasets show that MAGNETO can identify marker panels that identify the cell populations of interest better than state-of-the-art approaches. Finally, by fine-tuning MAGNETO, our results demonstrate that it is possible to obtain marker panels with different specificity levels.

Optimal vaccination: various (counter) intuitive examples.

In previous articles, we formalized the problem of optimal allocation strategies for a (perfect) vaccine in an infinite-dimensional metapopulation model. The aim of the current paper is to illustrate this theoretical framework with multiple examples where one can derive the analytic expression of the optimal strategies. We discuss in particular the following points: whether or not it is possible to vaccinate optimally when the vaccine doses are given one at a time (greedy vaccination strategies); the effect of assortativity (that is, the tendency to have more contacts with similar individuals) on the shape of optimal vaccination strategies; the particular case where everybody has the same number of neighbors.

On the development of physiologically based toxicokinetic (PBTK) models for cardiovascular implants.

Local and systemic contamination caused by metal ions leaching from medical device materials is a significant and continuing health problem. The increasing need for verification and validation, and the imposition of stringent government regulations to ensure that the products comply with the quality, safety, and performance standards, have led regulatory bodies worldwide to strongly recommend the use of modeling and simulation tools to support medical device submissions. A previously published physiologically based toxicokinetic (PBTK) model, is here expanded and enriched by an additional separate tissue compartment to better resemble normal physiology and by the introduction of time-dependent functions to describe all biokinetic parameters. The new model is exercised in conjunction with state-of-the-art probabilistic, Monte Carlo methodology to calculate the predictions' confidence intervals and incorporate variability associated with toxicological biodistribution studies. The quantitative consistency of the model-derived predictions is validated against reported data following the implantation of nickel-containing cardiovascular devices in humans and minipigs. Finally, a new methodology for compartmental toxicological risk assessment is presented that can be used for forward or reverse dosimetry. Our work is aimed at providing a computational tool to optimize the device design characteristics and safeguard that the substances released do not exceed permissible exposure limits.

Surrogate-based Optimization of Capture Chromatography Platforms for the Improvement of Computational Efficiency.

In this work, we discuss the use of surrogate functions and a new optimization framework to create an efficient and robust computational framework for process design. Our model process is the capture chromatography unit operation for monoclonal antibody purification, an important step in biopharmaceutical manufacturing. Simulating this unit operation involves solving a system of non-linear partial differential equations, which can have high computational cost. We implemented surrogate functions to reduce the computational time and make the framework more attractive for industrial applications. This strategy yielded accurate results with a 93% decrease in processing time. Additionally, we developed a new optimization framework to reduce the number of simulations needed to generate a solution to the optimization problem. We demonstrate the performance of our new framework, which uses MATLAB built-in tools, by comparing its performance against individual optimization algorithms for problems with integer, continuous, and mixed-integer variables.