Datasets often incorporate various functional patterns related to different aspects or regimes, which are typically not equally present throughout the dataset. We propose a novel, general-purpose partitioning algorithm that utilizes competition between models to detect and separate these functional patterns. This competition is induced by multiple models iteratively submitting their predictions for the dataset, with the best prediction for each data point being rewarded with training on that data point. This reward mechanism amplifies each model's strengths and encourages specialization in different patterns. The specializations can then be translated into a partitioning scheme. The amplification of each model's strengths inverts the active learning paradigm: while active learning typically focuses the training of models on their weaknesses to minimize the number of required training data points, our concept reinforces the strengths of each model, thus specializing them. We validate our concept -- called active partitioning -- with various datasets with clearly distinct functional patterns, such as mechanical stress and strain data in a porous structure. The active partitioning algorithm produces valuable insights into the datasets' structure, which can serve various further applications. As a demonstration of one exemplary usage, we set up modular models consisting of multiple expert models, each learning a single partition, and compare their performance on more than twenty popular regression problems with single models learning all partitions simultaneously. Our results show significant improvements, with up to 54% loss reduction, confirming our partitioning algorithm's utility.
Effective labeled data collection plays a critical role in developing and fine-tuning robust streaming analytics systems. However, continuously labeling documents to filter relevant information poses significant challenges like limited labeling budget or lack of high-quality labels. There is a need for efficient human-in-the-loop machine learning (HITL-ML) design to improve streaming analytics systems. One particular HITL- ML approach is online active learning, which involves iteratively selecting a small set of the most informative documents for labeling to enhance the ML model performance. The performance of such algorithms can get affected due to human errors in labeling. To address these challenges, we propose ORIS, a method to perform Online active learning using Reinforcement learning-based Inclusive Sampling of documents for labeling. ORIS aims to create a novel Deep Q-Network-based strategy to sample incoming documents that minimize human errors in labeling and enhance the ML model performance. We evaluate the ORIS method on emotion recognition tasks, and it outperforms traditional baselines in terms of both human labeling performance and the ML model performance.
The primary challenge of multi-label active learning, differing it from multi-class active learning, lies in assessing the informativeness of an indefinite number of labels while also accounting for the inherited label correlation. Existing studies either require substantial computational resources to leverage correlations or fail to fully explore label dependencies. Additionally, real-world scenarios often require addressing intrinsic biases stemming from imbalanced data distributions. In this paper, we propose a new multi-label active learning strategy to address both challenges. Our method incorporates progressively updated positive and negative correlation matrices to capture co-occurrence and disjoint relationships within the label space of annotated samples, enabling a holistic assessment of uncertainty rather than treating labels as isolated elements. Furthermore, alongside diversity, our model employs ensemble pseudo labeling and beta scoring rules to address data imbalances. Extensive experiments on four realistic datasets demonstrate that our strategy consistently achieves more reliable and superior performance, compared to several established methods.
The classification of hyperspectral images (HSI) is a challenging task due to the high spectral dimensionality and limited labeled data typically available for training. In this study, we propose a novel multi-stage active transfer learning (ATL) framework that integrates a Spatial-Spectral Transformer (SST) with an active learning process for efficient HSI classification. Our approach leverages a pre-trained (initially trained) SST model, fine-tuned iteratively on newly acquired labeled samples using an uncertainty-diversity (Spatial-Spectral Neighborhood Diversity) querying mechanism. This mechanism identifies the most informative and diverse samples, thereby optimizing the transfer learning process to reduce both labeling costs and model uncertainty. We further introduce a dynamic freezing strategy, selectively freezing layers of the SST model to minimize computational overhead while maintaining adaptability to spectral variations in new data. One of the key innovations in our work is the self-calibration of spectral and spatial attention weights, achieved through uncertainty-guided active learning. This not only enhances the model's robustness in handling dynamic and disjoint spectral profiles but also improves generalization across multiple HSI datasets. Additionally, we present a diversity-promoting sampling strategy that ensures the selected samples span distinct spectral regions, preventing overfitting to particular spectral classes. Experiments on benchmark HSI datasets demonstrate that the SST-ATL framework significantly outperforms existing CNN and SST-based methods, offering superior accuracy, efficiency, and computational performance. The source code can be accessed at \url{https://github.com/mahmad000/ATL-SST}.
Active Learning aims to optimize performance while minimizing annotation costs by selecting the most informative samples from an unlabelled pool. Traditional uncertainty sampling often leads to sampling bias by choosing similar uncertain samples. We propose an active learning method that utilizes fixed equiangular hyperspherical points as class prototypes, ensuring consistent inter-class separation and robust feature representations. Our approach introduces Maximally Separated Active Learning (MSAL) for uncertainty sampling and a combined strategy (MSAL-D) for incorporating diversity. This method eliminates the need for costly clustering steps, while maintaining diversity through hyperspherical uniformity. We demonstrate strong performance over existing active learning techniques across five benchmark datasets, highlighting the method's effectiveness and integration ease. The code is available on GitHub.
Machine learning models are increasingly being utilized across various fields and tasks due to their outstanding performance and strong generalization capabilities. Nonetheless, their success hinges on the availability of large volumes of annotated data, the creation of which is often labor-intensive, time-consuming, and expensive. Many active learning (AL) approaches have been proposed to address these challenges, but they often fail to fully leverage the information from the core phases of AL, such as training on the labeled set and querying new unlabeled samples. To bridge this gap, we propose a novel AL approach, Loss Prediction Loss with Gradient Norm (LPLgrad), designed to quantify model uncertainty effectively and improve the accuracy of image classification tasks. LPLgrad operates in two distinct phases: (i) {\em Training Phase} aims to predict the loss for input features by jointly training a main model and an auxiliary model. Both models are trained on the labeled data to maximize the efficiency of the learning process, an aspect often overlooked in previous AL methods. This dual-model approach enhances the ability to extract complex input features and learn intrinsic patterns from the data effectively; (ii) {\em Querying Phase} that quantifies the uncertainty of the main model to guide sample selection. This is achieved by calculating the gradient norm of the entropy values for samples in the unlabeled dataset. Samples with the highest gradient norms are prioritized for labeling and subsequently added to the labeled set, improving the model's performance with minimal labeling effort. Extensive evaluations on real-world datasets demonstrate that the LPLgrad approach outperforms state-of-the-art methods by order of magnitude in terms of accuracy on a small number of labeled images, yet achieving comparable training and querying times in multiple image classification tasks.
Deep learning has seen remarkable advancements in machine learning, yet it often demands extensive annotated data. Tasks like 3D semantic segmentation impose a substantial annotation burden, especially in domains like medicine, where expert annotations drive up the cost. Active learning (AL) holds great potential to alleviate this annotation burden in 3D medical segmentation. The majority of existing AL methods, however, are not tailored to the medical domain. While weakly-supervised methods have been explored to reduce annotation burden, the fusion of AL with weak supervision remains unexplored, despite its potential to significantly reduce annotation costs. Additionally, there is little focus on slice-based AL for 3D segmentation, which can also significantly reduce costs in comparison to conventional volume-based AL. This paper introduces a novel metric learning method for Coreset to perform slice-based active learning in 3D medical segmentation. By merging contrastive learning with inherent data groupings in medical imaging, we learn a metric that emphasizes the relevant differences in samples for training 3D medical segmentation models. We perform comprehensive evaluations using both weak and full annotations across four datasets (medical and non-medical). Our findings demonstrate that our approach surpasses existing active learning techniques on both weak and full annotations and obtains superior performance with low-annotation budgets which is crucial in medical imaging. Source code for this project is available in the supplementary materials and on GitHub: https://github.com/arvindmvepa/al-seg.
In this paper we describe an efficient method for providing a regression model with a sense of curiosity about its data. In the field of machine learning, our framework for representing curiosity is called Active Learning, which concerns the problem of automatically choosing data points for which to query labels in the semi-supervised setting. The methods we propose are based on computing a "regularity tangent" vector that can be calculated (with only a constant slow-down) together with the model's parameter vector during training. We then take the inner product of this tangent vector with the gradient vector of the model's loss at a given data point to obtain a measure of the influence of that point on the complexity of the model. In the simplest instantiation, there is only a single regularity tangent vector, of the same dimension as the parameter vector. Thus, in the proposed technique, once training is complete, evaluating our "curiosity" about a potential query data point can be done as quickly as calculating the model's loss gradient at that point. The new vector only doubles the amount of storage required by the model. We show that the quantity computed by our technique is an example of an "influence function", and that it measures the expected squared change in model complexity incurred by up-weighting a given data point. We propose a number of ways for using this and other related quantities to choose new training data points for a regression model.
Non-intrusive load monitoring (NILM) focuses on disaggregating total household power consumption into appliance-specific usage. Many advanced NILM methods are based on neural networks that typically require substantial amounts of labeled appliance data, which can be challenging and costly to collect in real-world settings. We hypothesize that appliance data from all households does not uniformly contribute to NILM model improvements. Thus, we propose an active learning approach to selectively install appliance monitors in a limited number of houses. This work is the first to benchmark the use of active learning for strategically selecting appliance-level data to optimize NILM performance. We first develop uncertainty-aware neural networks for NILM and then install sensors in homes where disaggregation uncertainty is highest. Benchmarking our method on the publicly available Pecan Street Dataport dataset, we demonstrate that our approach significantly outperforms a standard random baseline and achieves performance comparable to models trained on the entire dataset. Using this approach, we achieve comparable NILM accuracy with approximately 30% of the data, and for a fixed number of sensors, we observe up to a 2x reduction in disaggregation errors compared to random sampling.
Advancements in image segmentation play an integral role within the broad scope of Deep Learning-based Computer Vision. Furthermore, their widespread applicability in critical real-world tasks has resulted in challenges related to the reliability of such algorithms. Hence, uncertainty quantification has been extensively studied within this context, enabling the expression of model ignorance (epistemic uncertainty) or data ambiguity (aleatoric uncertainty) to prevent uninformed decision-making. Due to the rapid adoption of Convolutional Neural Network (CNN)-based segmentation models in high-stake applications, a substantial body of research has been published on this very topic, causing its swift expansion into a distinct field. This work provides a comprehensive overview of probabilistic segmentation, by discussing fundamental concepts of uncertainty quantification, governing advancements in the field as well as the application to various tasks. Moreover, literature on both types of uncertainties trace back to four key applications: (1) to quantify statistical inconsistencies in the annotation process due ambiguous images, (2) correlating prediction error with uncertainty, (3) expanding the model hypothesis space for better generalization, and (4) Active Learning. An extensive discussion follows that includes an overview of utilized datasets for each of the applications and evaluation of the available methods. We also highlight challenges related to architectures, uncertainty quantification methods, standardization and benchmarking, and finally end with recommendations for future work such as methods based on single forward passes and models that appropriately leverage volumetric data.
Hydro-generating units (HGUs) play a crucial role in integrating intermittent renewable energy sources into the power grid due to their flexible operational capabilities. This evolving role has led to an increase in transient events, such as startups, which impose significant stresses on turbines, leading to increased turbine fatigue and a reduced operational lifespan. Consequently, optimizing startup sequences to minimize stresses is vital for hydropower utilities. However, this task is challenging, as stress measurements on prototypes can be expensive and time-consuming. To tackle this challenge, we propose an innovative automated approach to optimize the startup parameters of HGUs with a limited budget of measured startup sequences. Our method combines active learning and black-box optimization techniques, utilizing virtual strain sensors and dynamic simulations of HGUs. This approach was tested in real-time during an on-site measurement campaign on an instrumented Francis turbine prototype. The results demonstrate that our algorithm successfully identified an optimal startup sequence using only seven measured sequences. It achieves a remarkable 42% reduction in the maximum strain cycle amplitude compared to the standard startup sequence. This study paves the way for more efficient HGU startup optimization, potentially extending their operational lifespans.
Recent advancements in Markov chain Monte Carlo (MCMC) sampling and surrogate modelling have significantly enhanced the feasibility of Bayesian analysis across engineering fields. However, the selection and integration of surrogate models and cutting-edge MCMC algorithms, often depend on ad-hoc decisions. A systematic assessment of their combined influence on analytical accuracy and efficiency is notably lacking. The present work offers a comprehensive comparative study, employing a scalable case study in computational mechanics focused on the inference of spatially varying material parameters, that sheds light on the impact of methodological choices for surrogate modelling and sampling. We show that a priori training of the surrogate model introduces large errors in the posterior estimation even in low to moderate dimensions. We introduce a simple active learning strategy based on the path of the MCMC algorithm that is superior to all a priori trained models, and determine its training data requirements. We demonstrate that the choice of the MCMC algorithm has only a small influence on the amount of training data but no significant influence on the accuracy of the resulting surrogate model. Further, we show that the accuracy of the posterior estimation largely depends on the surrogate model, but not even a tailored surrogate guarantees convergence of the MCMC.Finally, we identify the forward model as the bottleneck in the inference process, not the MCMC algorithm. While related works focus on employing advanced MCMC algorithms, we demonstrate that the training data requirements render the surrogate modelling approach infeasible before the benefits of these gradient-based MCMC algorithms on cheap models can be reaped.
The advancement of novel combinatorial CRISPR screening technologies enables the identification of synergistic gene combinations on a large scale. This is crucial for developing novel and effective combination therapies, but the combinatorial space makes exhaustive experimentation infeasible. We introduce NAIAD, an active learning framework that efficiently discovers optimal gene pairs capable of driving cells toward desired cellular phenotypes. NAIAD leverages single-gene perturbation effects and adaptive gene embeddings that scale with the training data size, mitigating overfitting in small-sample learning while capturing complex gene interactions as more data is collected. Evaluated on four CRISPR combinatorial perturbation datasets totaling over 350,000 genetic interactions, NAIAD, trained on small datasets, outperforms existing models by up to 40\% relative to the second-best. NAIAD's recommendation system prioritizes gene pairs with the maximum predicted effects, resulting in the highest marginal gain in each AI-experiment round and accelerating discovery with fewer CRISPR experimental iterations. Our NAIAD framework (https://github.com/NeptuneBio/NAIAD) improves the identification of novel, effective gene combinations, enabling more efficient CRISPR library design and offering promising applications in genomics research and therapeutic development.
Statistical process monitoring (SPM) methods are essential tools in quality management to check the stability of industrial processes, i.e., to dynamically classify the process state as in control (IC), under normal operating conditions, or out of control (OC), otherwise. Traditional SPM methods are based on unsupervised approaches, which are popular because in most industrial applications the true OC states of the process are not explicitly known. This hampered the development of supervised methods that could instead take advantage of process data containing labels on the true process state, although they still need improvement in dealing with class imbalance, as OC states are rare in high-quality processes, and the dynamic recognition of unseen classes, e.g., the number of possible OC states. This article presents a novel stream-based active learning strategy for SPM that enhances partially hidden Markov models to deal with data streams. The ultimate goal is to optimize labeling resources constrained by a limited budget and dynamically update the possible OC states. The proposed method performance in classifying the true state of the process is assessed through a simulation and a case study on the SPM of a resistance spot welding process in the automotive industry, which motivated this research.
Quantitative automata are useful representations for numerous applications, including modeling probability distributions over sequences to Markov chains and reward machines. Actively learning such automata typically occurs using explicitly gathered input-output examples under adaptations of the L-star algorithm. However, obtaining explicit input-output pairs can be expensive, and there exist scenarios, including preference-based learning or learning from rankings, where providing constraints is a less exerting and a more natural way to concisely describe desired properties. Consequently, we propose the problem of learning deterministic quantitative automata from sets of constraints over the valuations of input sequences. We present QUINTIC, an active learning algorithm, wherein the learner infers a valid automaton through deductive reasoning, by applying a theory to a set of currently available constraints and an assumed preference model and quantitative automaton class. QUINTIC performs a complete search over the space of automata, and is guaranteed to be minimal and correctly terminate. Our evaluations utilize theory of rationals in order to learn summation, discounted summation, product, and classification quantitative automata, and indicate QUINTIC is effective at learning these types of automata.
Causal effect estimation (CEE) provides a crucial tool for predicting the unobserved counterfactual outcome for an entity. As CEE relaxes the requirement for ``perfect'' counterfactual samples (e.g., patients with identical attributes and only differ in treatments received) that are impractical to obtain and can instead operate on observational data, it is usually used in high-stake domains like medical treatment effect prediction. Nevertheless, in those high-stake domains, gathering a decently sized, fully labelled observational dataset remains challenging due to hurdles associated with costs, ethics, expertise and time needed, etc., of which medical treatment surveys are a typical example. Consequently, if the training dataset is small in scale, low generalization risks can hardly be achieved on any CEE algorithms. Unlike existing CEE methods that assume the constant availability of a dataset with abundant samples, in this paper, we study a more realistic CEE setting where the labelled data samples are scarce at the beginning, while more can be gradually acquired over the course of training -- assuredly under a limited budget considering their expensive nature. Then, the problem naturally comes down to actively selecting the best possible samples to be labelled, e.g., identifying the next subset of patients to conduct the treatment survey. However, acquiring quality data for reducing the CEE risk under limited labelling budgets remains under-explored until now. To fill the gap, we theoretically analyse the generalization risk from an intriguing perspective of progressively shrinking its upper bound, and develop a principled label acquisition pipeline exclusively for CEE tasks. With our analysis, we propose the Model Agnostic Causal Active Learning (MACAL) algorithm for batch-wise label acquisition, which aims to reduce both the CEE model's uncertainty and the post-acquisition ...
In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.
The performance of active learning algorithms can be improved in two ways. The often used and intuitive way is by reducing the overall error rate within the test set. The second way is to ensure that correct predictions are not forgotten when the training set is increased in between rounds. The former is measured by the accuracy of the model and the latter is captured in negative flips between rounds. Negative flips are samples that are correctly predicted when trained with the previous/smaller dataset and incorrectly predicted after additional samples are labeled. In this paper, we discuss improving the performance of active learning algorithms both in terms of prediction accuracy and negative flips. The first observation we make in this paper is that negative flips and overall error rates are decoupled and reducing one does not necessarily imply that the other is reduced. Our observation is important as current active learning algorithms do not consider negative flips directly and implicitly assume the opposite. The second observation is that performing targeted active learning on subsets of the unlabeled pool has a significant impact on the behavior of the active learning algorithm and influences both negative flips and prediction accuracy. We then develop ROSE - a plug-in algorithm that utilizes a small labeled validation set to restrict arbitrary active learning acquisition functions to negative flips within the unlabeled pool. We show that integrating a validation set results in a significant performance boost in terms of accuracy, negative flip rate reduction, or both.
Machine learning models deployed in open-world scenarios often encounter unfamiliar conditions and perform poorly in unanticipated situations. As AI systems advance and find application in safety-critical domains, effectively handling out-of-distribution (OOD) data is crucial to building open-world learning systems. In this work, we introduce ALOE, a novel active learning algorithm for open-world environments designed to enhance model adaptation by incorporating new OOD classes via a two-stage approach. First, diversity sampling selects a representative set of examples, followed by energy-based OOD detection to prioritize likely unknown classes for annotation. This strategy accelerates class discovery and learning, even under constrained annotation budgets. Evaluations on three long-tailed image classification benchmarks demonstrate that ALOE outperforms traditional active learning baselines, effectively expanding known categories while balancing annotation cost. Our findings reveal a crucial tradeoff between enhancing known-class performance and discovering new classes, setting the stage for future advancements in open-world machine learning.
Active learning aims to train accurate classifiers while minimizing labeling costs by strategically selecting informative samples for annotation. This study focuses on image classification tasks, comparing AL methods on CIFAR10, CIFAR100, Food101, and the Chest X-ray datasets under varying label noise rates. We investigate the impact of model architecture by comparing Convolutional Neural Networks (CNNs) and Vision Transformer (ViT)-based models. Additionally, we propose a novel deep active learning algorithm, GCI-ViTAL, designed to be robust to label noise. GCI-ViTAL utilizes prediction entropy and the Frobenius norm of last-layer attention vectors compared to class-centric clean set attention vectors. Our method identifies samples that are both uncertain and semantically divergent from typical images in their assigned class. This allows GCI-ViTAL to select informative data points even in the presence of label noise while flagging potentially mislabeled candidates. Label smoothing is applied to train a model that is not overly confident about potentially noisy labels. We evaluate GCI-ViTAL under varying levels of symmetric label noise and compare it to five other AL strategies. Our results demonstrate that using ViTs leads to significant performance improvements over CNNs across all AL strategies, particularly in noisy label settings. We also find that using the semantic information of images as label grounding helps in training a more robust model under label noise. Notably, we do not perform extensive hyperparameter tuning, providing an out-of-the-box comparison that addresses the common challenge practitioners face in selecting models and active learning strategies without an exhaustive literature review on training and fine-tuning vision models on real-world application data.