Active Learning in Performance Analysis

The current exponential increase of spatiotemporally explicit data streams from satellitebased Earth observation missions offers promising opportunities for global vegetation monitoring. Intelligent sampling through active learning (AL) heuristics provides a pathway for fast inference of essential vegetation variables by means of hybrid retrieval approaches, i.e., machine learning regression algorithms trained by radiative transfer model (RTM) simulations. In this study we summarize AL theory and perform a brief systematic literature survey about AL heuristics used in the context of Earth observation regression problems over terrestrial targets. Across all relevant studies it appeared that: (i) retrieval accuracy of AL-optimized training data sets outperformed models trained over large randomly sampled data sets, and (ii) Euclidean distance-based (EBD) diversity method tends to be the most efficient AL technique in terms of accuracy and computational demand. Additionally, a case study is presented based on experimental data employing both uncertainty and diversity AL criteria. Hereby, a a simulated training data base by the PROSAIL-PRO canopy RTM is used to demonstrate the benefit of AL techniques for the estimation of total leaf carotenoid content (Cxc) and leaf water content (Cw). Gaussian process regression (GPR) was incorporated to minimize and optimize the training data set with AL. Training the GPR algorithm on optimally AL-based sampled data sets led to improved variable retrievals compared to training on full data pools, which is further demonstrated on a mapping example. From these findings we can recommend the use of AL-based sub-sampling procedures to select the most informative samples out of large training data pools. This will not only optimize regression accuracy due to exclusion of redundant information, but also speed up processing time and reduce final model size of kernel-based machine learning regression algorithms, such as GPR. With this study we want to encourage further testing and implementation of AL sampling methods for hybrid retrieval workflows. AL can contribute to the solution of regression problems within the framework of operational vegetation monitoring using satellite imaging spectroscopy data, and may strongly facilitate data processing for cloud-computing platforms.

Regional seismic fragility assessment of bridge portfolios must address the embedded uncertainties and variations stemming from both the earthquake hazard and bridge attributes (e.g., geometry, material, design detail). To achieve bridge‐specific fragility assessment, multivariate probabilistic seismic demand models (PSDM) have recently been developed that use both the ground motion intensity measure and bridge parameters as inputs. However, explicitly utilizing bridge parameters as inputs requires numerous nonlinear response history analyses (NRHAs). In this situation, the associated computational cost increases exponentially for high‐fidelity bridge models with complex component connectivity and sophisticated material constitutive laws. Moreover, it remains unclear how many analyses are sufficient for the response data and the resulting demand model to cover the entire solution space without overfitting. To deal with these issues, this study integrates Gaussian process regression (GPR) and active learning (AL) into a multistep workflow to achieve efficient regional seismic fragility assessment of bridge portfolios. The GPR relaxes the probability distribution assumptions made in typical cloud analysis‐based PSDMs to enable heteroskedastic nonparametric seismic demand modeling. The AL leverages the varying standard deviation to select the least but most representative bridge‐model‐ground‐motion sample pairs to conduct NRHA with much‐improved efficiency. Both independent and correlated multi‐output GPRs are proposed to deal with bridge portfolios with seismic demand correlations among multiple components (column, bearing, shear key, abutment, unseating, and joint seal). Considering a single benchmark highway bridge class in California as the case study, the AL‐GPR framework and the associated component‐level fragility results are investigated in terms of their efficiency, accuracy, and robustness. The fragility results show that 70 AL‐selected samples would enable the GPR to derive bridge‐specific fragility models comparable to the ones using the multiple stripes analysis approach with 1950 ground motions considered for each individual bridge. The AL‐GPR model also successfully captures the physics of how bridge span length, deck area, column slenderness, and steel reinforcement ratio would change the damage state exceedance probabilities of different bridge components. The efficiency of AL stems from the fact that, with the multi‐output independent GPR, a stable and reliable fragility model can be achieved using 50 AL‐selected samples compared to at least 270 randomly chosen samples. The proposed methodology advances the state of the art in enabling more efficient and reliable regional seismic fragility assessment of multi‐component bridge portfolios.

The leaf chlorophyll content (LCC) is a critical index to characterize crop growth conditions, photosynthetic capacity, and physiological status. Its dynamic change characteristics are of great significance for monitoring crop growth conditions and understanding the process of material and energy exchange between crops and the environment. Extensive research has focused on LCC retrieval with hyperspectral data onboard various sensor platforms. Nevertheless, limited attention has been paid to LCC inversion from multispectral data, such as the data from Landsat-8, and the potentials and capabilities of the data for crop LCC estimation have not been fully explored. The present study made use of Landsat-8 Operational Land Imager (OLI) imagery and the corresponding field experimental data to evaluate their capabilities and potentials for LCC modeling using four different retrieval methods: vegetation indices (VIs), machine learning regression algorithms (MLRAs), lookup-table (LUT)-based inversion, and hybrid regression approaches. The results showed that the modified triangular vegetation index (MTVI2) exhibited the best estimate accuracy for LCC retrieval with a root mean square error (RMSE) of 5.99 μg/cm2 and a relative RMSE (RRMSE) of 10.49%. Several other vegetation indices that were established from red and near-infrared (NIR) bands also exhibited good accuracy. Models established from Gaussian process regression (GPR) achieved the highest accuracy for LCC retrieval (RMSE = 5.50 μg/cm2, RRMSE = 9.62%) compared with other MLRAs. Moreover, red and NIR bands outweighed other bands in terms of GPR modelling. LUT-based inversion methods with the “K(x) = −log (x) + x” cost function that belongs to the “minimum contrast estimates” family showed the best estimation results (RMSE = 8.08 μg/cm2, RRMSE = 14.14%), and the addition of multiple solution regularization strategies effectively improved the inversion accuracy. For hybrid regression methods, the use of active learning (AL) techniques together with GPR for LCC modelling significantly increased the estimation accuracy, and the combination of entropy query by bagging (EQB) AL and GPR had the best accuracy for LCC estimation (RMSE = 12.43 μg/cm2, RRMSE = 21.77%). Overall, our study suggest that Landsat-8 OLI data are suitable for crop LCC retrieval and could provide a basis for LCC estimation with similar multispectral datasets.

Active machine learning is an experimental design approach that puts machine learning models in the driver seat of data acquisition and automated optimization. Introduced to drug discovery approximately 15 years ago, a handful of impressive studies have revealed the potential of active machine learning to guide molecular discovery and optimization. Most recently, researchers have shown that active learning can also be applied to datasets retrospectively, enabling automated data curation to train powerful machine learning models on small datasets. This chapter reviews the key findings from these active learning studies and summarizes remaining challenges and future opportunities of active learning as an adaptive learning technology in the context of drug discovery.

Optimal Active Learning refers to a framework where the learner actively selects data points to be added to its training set in a statistically optimal way. Under the assumption of log-loss, optimal active learning can be implemented in a relatively simple and efficient manner for regression problems using Gaussian Processes. However (to date), there has been little attempt to study the experimental behavior and performance of this technique. In this paper, we present a detailed empirical evaluation of optimal active learning using Gaussian Processes across a set of seven regression problems from the DELVE repository. In particular, we examine the evaluation of optimal active learning compared to making random queries and the impact of experimental factors such as the size and construction of the different sub-datasets used as part of training and testing the models. It is shown that the multiple sources of variability can be quite significant and suggests that more care needs to be taken in the evaluation of active learning algorithms.

Materials exhibiting higher mobility than conventional organic semiconducting materials, such as fullerenes and fused thiophenes, are in high demand for applications in printed electronics. To discover new molecules that might show improved charge mobility, the adaptive design of experiments (DoE) to design molecules with low reorganization energy was performed by combining density functional theory (DFT) methods and machine learning techniques. DFT-calculated values of 165 molecules were used as an initial training dataset for a Gaussian process regression (GPR) model, and five rounds of molecular designs applying the GPR model and validation via DFT calculations were executed. As a result, new molecules whose reorganization energy is smaller than the lowest value in the initial training dataset were successfully discovered.

Students’ interest in Indonesian history as one of the subjects in the national curriculum is still low and has implications for the lack of students’ active learning. This study aims to describe and analyze the implementation of the picture and picture learning model in increasing students’ active learning in Indonesian History subjects during the Covid-19 pandemic. This research is a classroom action research which consists of two cycles. The source of student activity data is Class X of Fashion Design at SMK Negeri 1 Tarakan, totaling 37 students. The source of data on the implementation of the learning process is the teacher (researcher). The success indicator is based on increasing students’ active learning by implementing the 7-step picture and picture learning model. The results showed that implementing the picture and picture learning model, could increase the students’ active learning of Indonesian history in class X of Fashion Design at SMK Negeri 1 Tarakan. This research has implications for the importance of active, innovative, creative, and fun principles in learning as an effort to stimulate students’ active learning in order to optimize learning outcomes.

Aligned with the prevailing sustainability paradigm, the imperative adoption of bio‐based substitutes for constituents within petroleum‐derived epoxy resin becomes evident. Blending bio‐based and petroleum‐based epoxy resins and curing agents, establishes a synergistic compromise addressing both sustainability imperatives and the mechanical efficacy of thermosets. The conventional approach to discovering optimal compositions for multi‐component mixtures under specific boundary conditions includes empirical trial and error and is seen as a protracted and inefficient endeavor. Conversely, leveraging machine learning might afford a streamlined and confident resolution to this challenge. This investigation elucidates the requisite strategies for maximizing the efficiency of material property optimization through the application of Bayesian optimization and active learning. Illustratively, the study demonstrates the proficient optimization of the glass transition temperature within a four‐component epoxy resin system. This optimization is conducted across varying ranges of bio‐content and cost considerations. The study underscores the utility of machine learning in achieving this task with notable efficiency. The efficacy of least squares, kernel ridge regression, Gaussian process regression, and artificial neural networks, is meticulously evaluated through comprehensive seven‐fold cross‐validation and validated against experimental data.

The Expected Value of Perfect Partial Information (EVPPI) is a decision‐theoretic measure of the ‘cost’ of parametric uncertainty in decision making used principally in health economic decision making. Despite this decision‐theoretic grounding, the uptake of EVPPI calculations in practice has been slow. This is in part due to the prohibitive computational time required to estimate the EVPPI via Monte Carlo simulations. However, recent developments have demonstrated that the EVPPI can be estimated by non‐parametric regression methods, which have significantly decreased the computation time required to approximate the EVPPI. Under certain circumstances, high‐dimensional Gaussian Process (GP) regression is suggested, but this can still be prohibitively expensive. Applying fast computation methods developed in spatial statistics using Integrated Nested Laplace Approximations (INLA) and projecting from a high‐dimensional into a low‐dimensional input space allows us to decrease the computation time for fitting these high‐dimensional GP, often substantially. We demonstrate that the EVPPI calculated using our method for GP regression is in line with the standard GP regression method and that despite the apparent methodological complexity of this new method, R functions are available in the package BCEA to implement it simply and efficiently. © 2016 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd.

The aim of this article is to present a novel parallelization method for temporal Gaussian process (GP) regression problems. The method allows for solving GP regression problems in logarithmic <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$O(\log N)$</tex> time, where <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$N$</tex> stands for the number of observations and test points. Our approach uses the state-space representation of GPs which, in its original form, allows for linear <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$O(N)$</tex> time GP regression by leveraging Kalman filtering and smoothing methods. By using a recently proposed parallelization method for Bayesian filters and smoothers, we are able to reduce the linear computational complexity of the temporal GP regression problems into logarithmic span complexity. This ensures logarithmic time complexity when parallel hardware such as a graphics processing unit (GPU) are employed. We experimentally show the computational benefits of our approach on simulated and real datasets via our open-source implementation leveraging the GPflow framework.

Limited experimental data remains a key challenge in applying machine learning to drug discovery, particularly for cancer-related targets. In this study, we present a data-efficient active meta-deep learning framework to predict mitogen-activated protein kinase 1 (MAPK1) inhibitors, which are promising candidates for cancer-related therapies. Our approach integrates active learning (AL) with a meta-model that combines four deep architectures: a convolutional neural network, an attention, a graph convolutional network, and a graph neural network-attention, trained on molecular descriptors and graph-based representations. These models generate four probability-based features that feed into an attention-based meta-learner, improving predictive performance by 5.12% in the area under the precision-recall curve (AUPRC) and 5.48% in the Matthews correlation coefficient (MCC) using only 10% of the training data. Among the AL sampling strategies evaluated, entropy sampling showed competitive performance in selecting informative molecules for model improvement. Overall, our framework achieves an AUPRC of 0.835 ± 0.017 and MCC of 0.817 ± 0.017, on par with a traditional training method despite using only 26.7% of the training data. Compared to a conventional random forest model trained on brute-force, a 100% full training set, our approach shows a 10.6% improvement in AUPRC and modest gains in MCC, confirming the effectiveness of the proposed framework. Under severe class imbalance, balanced accuracy steadily increased across AL iterations, reaching values greater than 0.85 at the final iteration for all uncertainty-driven strategies. Molecular docking confirmed successful prioritization of the top four predicted compounds. Evaluation on an external MAPK1 data set demonstrated generalizability, with our approach achieving an AUPRC of 0.818 and an MCC of 0.403, comparable to the independent test set. These results highlight the potential of combining intelligent data selection with deep learning architectures through the meta-model to accelerate predictive performance in data-scarce drug discovery. Scientific contribution: This study contributes a novel, data-efficient active meta-deep learning framework for predicting MAPK1 inhibitors, addressing the challenge of limited experimental data in a cancer-specific target. By integrating AL with a meta-model composed of four deep architectures, the approach significantly enhances the predictive performance using only a fraction of the training data. The framework achieves superior metrics compared to traditional training methods, highlighting its potential to accelerate drug discovery in data-scarce settings.

We briefly present machine learning approaches for designing better biological experiments. These approaches build on machine learning predictors and provide additional tools to guide scientific discovery. There are two different kinds of objectives when designing better experiments: to improve the predictive model or to improve the experimental outcome. We survey five different approaches for adaptive experimental design that iteratively search the space of possible experiments while adapting to measured data. The approaches are Bayesian optimization, bandits, reinforcement learning, optimal experimental design, and active learning. These machine learning approaches have shown promise in various areas of biology, and we provide broad guidelines to the practitioner and links to further resources.

SummaryIn this work, we investigate the efficient estimation of the optimal design variables that maximize net present value (NPV) for the life-cycle production optimization during a single-well carbon dioxide (CO2) huff-n-puff (HnP) process in unconventional oil reservoirs. A synthetic unconventional reservoir model based on Bakken Formation oil composition is used. The model accounts for the natural fracture and geomechanical effects. Both the deterministic (based on a single reservoir model) and robust (based on an ensemble of reservoir models) production optimization strategies are considered. The injection rate of CO2, the production bottomhole pressure (BHP), the duration of injection and the production periods in each cycle of the HnP process, and the cycle lengths for a predetermined life-cycle time can be included in the set of optimum design (or well control) variables. During optimization, the NPV is calculated by a machine learning (ML) proxy model trained to accurately approximate the NPV that would be calculated from a reservoir simulator run. Similar to the ML algorithms, we use both least-squares (LS) support vector regression (SVR) and Gaussian process regression (GPR). Given a set of forward simulation runs with a commercial compositional simulator that simulates the miscible CO2 HnP process, a proxy is built based on the ML method chosen. Having the proxy model, we use it in an iterative-sampling-refinement optimization algorithm directly to optimize the design variables. As an optimization tool, the sequential quadratic programming (SQP) method is used inside this iterative-sampling-refinement optimization algorithm. Computational efficiencies of the ML proxy-based optimization methods are compared with those of the conventional stochastic simplex approximate gradient (StoSAG)-based methods. Our results show that the LS-SVR- and GPR-based proxy models are accurate and useful in approximating NPV in the optimization of the CO2 HnP process. The results also indicate that both the GPR and LS-SVR methods exhibit very similar convergence rates, but GPR requires 10 times more computational time than LS-SVR. However, GPR provides flexibility over LS-SVR to access uncertainty in our NPV predictions because it considers the covariance information of the GPR model. Both ML-based methods prove to be quite efficient in production optimization, saving significant computational times (at least 4 times more efficient) over a stochastic gradient computed from a high-fidelity compositional simulator directly in a gradient ascent algorithm. To our knowledge, this is the first study presenting a comprehensive review and comparison of two different ML-proxy-based optimization methods with traditional StoSAG-based optimization methods for the production optimization problem of a miscible CO2 HnP.

As we have seen in Chap. 5, in quantum state tomography, an independently and identically prepared set of measurements are used throughout the entire experiment. However, during the experiment we can imagine changing the measurement at each trial according to the previously obtained data. This experimental design is referred to as adaptive. Clearly, adaptive experimental designs are a superset of the nonadaptive ones, and therefore can potentially achieve higher performance. In this chapter, we propose an adaptive experimental design whose expected losses are smaller than those of standard quantum state tomography. The update criterion is based on average-variance optimality (A-optimality) in classical statistics, and it has low computational cost for one-qubit state estimation. This chapter is structured as follows. In Sect. 6.1 we lay out the notation and terminology in adaptive experimental design. We also explain the A-optimality criterion in this section. In Sect. 6.2 we analyze the performance of the A-optimality criterion in one-qubit state estimation. We give the explicit form of the analytic solution of the A-optimal update criterion. This analytic solution makes it possible to reduce the computational cost of updating measurements. We compare several adaptive and non-adaptive estimation schemes numerically. The numerical results indicate that the A-optimality criterion gives more precise estimates than standard quantum state tomography. We also discuss the feasibility of implementing the proposed scheme experimentally. In Sect. 6.3 we review the history of adaptive design of experiments in quantum estimation. A summary appears in Sect. 6.4.Keywords Adaptive design of experimentsA-optimality criterionmaximum-likelihood estimator

Active learning methods for strength assessment of circular CFST under coupled long-term axial loading and random localized corrosion