Ask-n-Learn: Active Learning via Reliable Gradient Representations for Image Classification
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Computer science↗
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On-the-fly closed-loop materials discovery via Bayesian active learning
Active learning—the field of machine learning (ML) dedicated to optimal experiment design—has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics. In this work, we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate an autonomous materials discovery methodology for functional inorganic compounds which allow scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. This robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. The real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) is implemented at the synchrotron beamline to accelerate the interconnected tasks of phase mapping and property optimization, with each cycle taking seconds to minutes. We also demonstrate an embodiment of human-machine interaction, where human-in-the-loop is called to play a contributing role within each cycle. This work has resulted in the discovery of a novel epitaxial nanocomposite phase-change memory material.
36 MATERIALS SCIENCE↗
Experimental discovery of novel ammonia synthesis catalysts via active learning
Active learning based on literature and experimental data enabled the discovery of highly active novel catalysts for ammonia synthesis. Pathway analysis implies that these activities have been achieved by both structural and electronic promotion.
Chemistry↗
Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide
We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine learning (ML) scheme coupled with a Bayesian optimization technique that evaluates the GAP model. We apply this scheme to a Hafnium dioxide (HfO 2 ) dataset generated from a "melt-quench" ab initio molecular dynamics (AIMD) protocol. Our results show that the active learning scheme, with no prior knowledge of the dataset, is able to extract a configuration that reaches the required energy fit tolerance. Further, molecular dynamics (MD) simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO 2 with near ab initio precision and quench rates (i.e., 1.0 K/ps) not accessible via AIMD. The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment. In addition, the calculated diffusion constants are in good agreement with previous ab initio studies.
36 MATERIALS SCIENCE↗
Boundary-Aware Adversarial Learning Domain Adaption and Active Learning for Cross-Sensor Building Extraction
The use of convolutional neural networks (CNNs) for building extraction from remote sensing images has been widely studied and many public datasets have been made available for accelerating development of these CNN models. Yet adapting pretrained models at scale in real-world scenarios remains a challenging task. The main barrier is that certain new labels are still needed to compensate for domain shifting between the labeled data and new images that potentially cover new geographic locations or that are from a different sensor. In this article, we propose to add informatively labeled samples from a new image pool under the paradigm of active learning. To select the most useful samples based on model uncertainty, we first tackle the problem of uncalibrated uncertainty estimation due to distribution shifting by adapting feature extractors with boundary-based adversarial learning. Calibrated uncertainty is used as the query criterion in the active learning process, where the most uncertain samples are selected for annotation and included for model retraining. The proposed workflow was tested with three data pairs in which each workflow represents a scenario often encountered in real-world applications, including adapting pretrained models to new images collected with different sensors or to new geographic areas where appearances and types of buildings are very different. Compared to several baselines, including random sampling, temperature scaling (a well-known uncertainty calibration technique), different query strategies, and active domain adaptation methods, the proposed workflow shows that strategically querying a smaller set of samples for labeling achieves comparable or better building extraction performance. The proposed method reduces the number of labeled samples required to achieve sufficient model accuracy, thus significantly reducing hundreds of person-hours for labeled data creation. In addition, we include a few considerations when deploying this workflow in a GPU cluster that can be easily adapted to achieve operational building extraction model retraining.
97 MATHEMATICS AND COMPUTING↗
Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene
Abstract We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and constant cost of evaluation that is comparable to classical analytical models, capable of simulating millions of atoms. Using this approach, we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer. We discover an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature. The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials.
Chemistry↗
AN AUTOMATED MACHINE LEARNING-GENETIC ALGORITHM FRAMEWORK WITH ACTIVE LEARNING FOR DESIGN OPTIMIZATION
The use of machine learning (ML)-based surrogate models is a promising technique to significantly accelerate simulation-driven design optimization of internal combustion (IC) engines, due to the high computational cost of running computational fluid dynamics (CFD) simulations. However, training the ML models requires hyperparameter selection, which is often done using trial-and-error and domain expertise. Another challenge is that the data required to train these models are often unknown a priori. In this work, we present an automated hyperparameter selection technique coupled with an active learning approach to address these challenges. The technique presented in this study involves the use of a Bayesian approach to optimize the hyperparameters of the base learners that make up a super learner model. In addition to performing hyperparameter optimization (HPO), an active learning approach is employed, where the process of data generation using simulations, ML training, and surrogate optimization is performed repeatedly to refine the solution in the vicinity of the predicted optimum. The proposed approach is applied to the optimization of a compression ignition engine with control parameters relating to fuel injection, in-cylinder flow, and thermodynamic conditions. It is demonstrated that by automatically selecting the best values of the hyperparameters, a 1.6% improvement in merit value is obtained, compared to an improvement of 1.0% with default hyperparameters. Overall, the framework introduced in this study reduces the need for technical expertise in training ML models for optimization while also reducing the number of simulations needed for performing surrogate-based design optimization.
Owoyele, Opeoluwa↗
Active Learning with Irrelevant Examples
Active learning algorithms attempt to accelerate the learning process by requesting labels for the most informative items first. In real-world problems, however, there may exist unlabeled items that are irrelevant to the user's classification goals. Queries about these points slow down learning because they provide no information about the problem of interest. We have observed that when irrelevant items are present, active learning can perform worse than random selection, requiring more time (queries) to achieve the same level of accuracy. Therefore, we propose a novel approach, Relevance Bias, in which the active learner combines its default selection heuristic with the output of a simultaneously trained relevance classifier to favor items that are likely to be both informative and relevant. In our experiments on a real-world problem and two benchmark datasets, the Relevance Bias approach significantly improved the learning rate of three different active learning approaches.
machine learning↗
Efficient Active Learning for New Domains
The promise of active learning is to reduce the number of labeled examples required by supervised machine learning algorithms. The largest potential benefits lie in entirely new domains, for which no labeled examples yet exist. Yet to date, most active learning studies are retroactive and demonstrate the benefits that could have been gained if active learning had been used. What are the barriers to true adoption and utilization of active learning? We focus on two: (1) the cold start or class discovery problem, in which active learning methods may struggle to make progress with zero labeled examples, and (2) the cost of having the classifier in the loop to select the next example to be labeled. We assess different active learning approaches in the context of these two barriers and conclude with recommendations for how to employ active learning in new domains. As an example, we report on the use of active learning on a large, novel data set of Mars surface images.
Lu, Steven↗
Ask-The-Expert: Minimizing Human Review for Big Data Analytics Through Active Learning
In this CIF project, we worked toward semi-automating knowledge discovery from anomaly detection algorithms through the use of active learning. Active learning is an area of research within machine learning that uses an "expert in the loop" to learn from large data sets that have very few annotations or labels available, and where providing such labels is expensive. In our case, the task can be defined as the identification of safety events from flight operational data. Since traditional anomaly detection algorithms cannot differentiate between operationally relevant and irrelevant statistical anomalies, Subject Matter Experts (SMEs) have a lengthy and expensive burden of investigating every example identified by the detection algorithm, classifying and labeling them as relevant or irrelevant. Active learningidentifies the unlabeled example for which a label would most improve the classifier, asks the domain expert for a label, and repeats this process until there are no more resources (time, budget) available for labeling or a minimum required performance is reached. A positive label indicates an operationally significant safety event whereas a negative label indicates otherwise. Based on these few labels we propose to build an active learning system that utilizes the SME's time in the most effective manner by iteratively asking for labels for as few informative instances as possible. Our work was proposed to be a stepping stone toward implementation and deployment of the system with user interface to be pursued by the Aviation Operations and Safety Program (AOSP) given its interest in safety monitoring and discovery of safety incidents.
aviation safety↗
Deep active learning for classifying cancer pathology reports
Abstract Background Automated text classification has many important applications in the clinical setting; however, obtaining labelled data for training machine learning and deep learning models is often difficult and expensive. Active learning techniques may mitigate this challenge by reducing the amount of labelled data required to effectively train a model. In this study, we analyze the effectiveness of 11 active learning algorithms on classifying subsite and histology from cancer pathology reports using a Convolutional Neural Network as the text classification model. Results We compare the performance of each active learning strategy using two differently sized datasets and two different classification tasks. Our results show that on all tasks and dataset sizes, all active learning strategies except diversity-sampling strategies outperformed random sampling, i.e., no active learning. On our large dataset (15K initial labelled samples, adding 15K additional labelled samples each iteration of active learning), there was no clear winner between the different active learning strategies. On our small dataset (1K initial labelled samples, adding 1K additional labelled samples each iteration of active learning), marginal and ratio uncertainty sampling performed better than all other active learning techniques. We found that compared to random sampling, active learning strongly helps performance on rare classes by focusing on underrepresented classes. Conclusions Active learning can save annotation cost by helping human annotators efficiently and intelligently select which samples to label. Our results show that a dataset constructed using effective active learning techniques requires less than half the amount of labelled data to achieve the same performance as a dataset constructed using random sampling.
59 BASIC BIOLOGICAL SCIENCES↗
Active Learning with Irrelevant Examples
An improved active learning method has been devised for training data classifiers. One example of a data classifier is the algorithm used by the United States Postal Service since the 1960s to recognize scans of handwritten digits for processing zip codes. Active learning algorithms enable rapid training with minimal investment of time on the part of human experts to provide training examples consisting of correctly classified (labeled) input data. They function by identifying which examples would be most profitable for a human expert to label. The goal is to maximize classifier accuracy while minimizing the number of examples the expert must label. Although there are several well-established methods for active learning, they may not operate well when irrelevant examples are present in the data set. That is, they may select an item for labeling that the expert simply cannot assign to any of the valid classes. In the context of classifying handwritten digits, the irrelevant items may include stray marks, smudges, and mis-scans. Querying the expert about these items results in wasted time or erroneous labels, if the expert is forced to assign the item to one of the valid classes. In contrast, the new algorithm provides a specific mechanism for avoiding querying the irrelevant items. This algorithm has two components: an active learner (which could be a conventional active learning algorithm) and a relevance classifier. The combination of these components yields a method, denoted Relevance Bias, that enables the active learner to avoid querying irrelevant data so as to increase its learning rate and efficiency when irrelevant items are present. The algorithm collects irrelevant data in a set of rejected examples, then trains the relevance classifier to distinguish between labeled (relevant) training examples and the rejected ones. The active learner combines its ranking of the items with the probability that they are relevant to yield a final decision about which item to present to the expert for labeling. Experiments on several data sets have demonstrated that the Relevance Bias approach significantly decreases the number of irrelevant items queried and also accelerates learning speed.
Wagstaff, Kiri↗
Efficient Active Learning for Gaussian Process Classification by Error Reduction
Active learning sequentially selects the best instance for labeling by optimizing an acquisition function to enhance data/label efficiency. The selection can be either from a discrete instance set (pool-based scenario) or a continuous instance space (query synthesis scenario). In this work, we study both active learning scenarios for Gaussian Process Classification (GPC). The existing active learning strategies that maximize the Estimated Error Reduction (EER) aim at reducing the classification error after training with the new acquired instance in a onestep-look-ahead manner. The computation of EER-based acquisition functions is typically prohibitive as it requires retraining the GPC with every new query. Moreover, as the EER is not smooth, it can not be combined with gradient-based optimization techniques to efficiently explore the continuous instance space for query synthesis. To overcome these critical limitations, we develop computationally efficient algorithms for EER-based active learning with GPC. Further, we derive the joint predictive distribution of label pairs as a one-dimensional integral, as a result of which the computation of the acquisition function avoids retraining the GPC for each query, remarkably reducing the computational overhead. We also derive the gradient chain rule to efficiently calculate the gradient of the acquisition function, which leads to the first query synthesis active learning algorithm implementing EER-based strategies. Our experiments clearly demonstrate the computational efficiency of the proposed algorithms. We also benchmark our algorithms on both synthetic and real-world datasets, which show superior performance in terms of sampling efficiency compared to the existing state-of-the-art algorithms.
97 MATHEMATICS AND COMPUTING↗
Developing an Active Learning algorithm for learning Bayesian classifiers under the Multiple Instance Learning scenario
In the Multiple Instance Learning scenario, the training data consists of instances grouped into bags, and each bag is labelled with whether it is positive, i.e. contains at least one positive instance. First, Active Learning, in which additional labels can be iteratively requested, has the potential to allow more accurate classifiers to be learned with less labels. Active Learning has been applied to the Multiple Instance Learning under two settings: when bag labels of unlabelled bags can be requested, and when instance labels within bags known to be positive can be requested. Second, Bayesian Active learning methods have the potential to learn accurate classifiers with few labels, because they explicitly track the classifier uncertainty and can thus address its knowledge gaps. Yet, there does not exist any Bayesian Active Learning method for the Multiple Instance Learning Scenario. In this work, we develop the first such method. We develop a Bayesian classifier for the Multiple Instance Learning scenario, show how it can be efficiently used for Bayesian Active Learning, and perform experiments assessing its performance. While its performance exceeds that when no Active Learning is used, it is sometimes better, sometimes worse than the naive baseline of uncertainty sampling, depending on the situation. This suggests future work: building more customizable Bayesian Active Learning methods for the Multiple Instance Scenario, customizable to whether bag or instance label accuracy is targeted, and the labeling budget.
97 MATHEMATICS AND COMPUTING↗
Optimal Development of Transferable Machine Learning Interatomic Potentials using Active Learning
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Montes de Oca Zapiain, David↗
Active learning in the presence of unlabelable examples
We propose a new active learning framework where the expert labeler is allowed to decline to label any example. This may be necessary because the true label is unknown or because the example belongs to a class that is not part of the real training problem. We show that within this framework, popular active learning algorithms (such as Simple) may perform worse than random selection because they make so many queries to the unlabelable class. We present a method by which any active learning algorithm can be modified to avoid unlabelable examples by training a second classifier to distinguish between the labelable and unlabelable classes. We also demonstrate the effectiveness of the method on two benchmark data sets and a real-world problem.
active learning↗
Batch Active Learning for Multispectral and Hyperspectral Image Segmentation Using Similarity Graphs
Abstract Graph learning, when used as a semi-supervised learning (SSL) method, performs well for classification tasks with a low label rate. We provide a graph-based batch active learning pipeline for pixel/patch neighborhood multi- or hyperspectral image segmentation. Our batch active learning approach selects a collection of unlabeled pixels that satisfy a graph local maximum constraint for the active learning acquisition function that determines the relative importance of each pixel to the classification. This work builds on recent advances in the design of novel active learning acquisition functions (e.g., the Model Change approach in arXiv:2110.07739) while adding important further developments including patch-neighborhood image analysis and batch active learning methods to further increase the accuracy and greatly increase the computational efficiency of these methods. In addition to improvements in the accuracy, our approach can greatly reduce the number of labeled pixels needed to achieve the same level of the accuracy based on randomly selected labeled pixels.
97 MATHEMATICS AND COMPUTING↗
Active Learning for Metamaterial Optimization on HPC and QC Integrated Systems
Active learning algorithms, integrating machine learning, quantum computing and optics simulation in an iterative loop, offer a promising approach to optimizing metamaterials. However, these algorithms can face difficulties in optimizing highly complex structures due to computational limitations. High-performance computing (HPC) and quantum computing (QC) integrated systems can address these issues by enabling parallel computing. In this study, we develop an active learning algorithm working on HPC-QC integrated systems. We evaluate the performance of optimization processes within active learning (i.e., training a machine learning model, problem-solving with quantum computing, and evaluating optical properties through wave-optics simulation) for highly complex metamaterial cases. Our results showcase that utilizing multiple cores on the integrated system can significantly reduce computational time, thereby enhancing the efficiency of optimization processes. Therefore, we expect that leveraging HPC-QC integrated systems helps effectively tackle large-scale optimization challenges in general.
Kim, Seongmin↗