Few-Shot Class-Incremental Learning has shown remarkable efficacy in efficient learning new concepts with limited annotations. Nevertheless, the heuristic few-shot annotations may not always cover the most informative samples, which largely restricts the capability of incremental learner. We aim to start from a pool of large-scale unlabeled data and then annotate the most informative samples for incremental learning. Based on this premise, this paper introduces the Active Class-Incremental Learning (ACIL). The objective of ACIL is to select the most informative samples from the unlabeled pool to effectively train an incremental learner, aiming to maximize the performance of the resulting model. Note that vanilla active learning algorithms suffer from class-imbalanced distribution among annotated samples, which restricts the ability of incremental learning. To achieve both class balance and informativeness in chosen samples, we propose Class-Balanced Selection (CBS) strategy. Specifically, we first cluster the features of all unlabeled images into multiple groups. Then for each cluster, we employ greedy selection strategy to ensure that the Gaussian distribution of the sampled features closely matches the Gaussian distribution of all unlabeled features within the cluster. Our CBS can be plugged and played into those CIL methods which are based on pretrained models with prompts tunning technique. Extensive experiments under ACIL protocol across five diverse datasets demonstrate that CBS outperforms both random selection and other SOTA active learning approaches. Code is publicly available at https://github.com/1170300714/CBS.
The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high intricacy of many atomistic processes. Here, we develop an AL workflow based on the sure-independence screening and sparsifying operator (SISSO) symbolic-regression approach. SISSO identifies the few, key parameters correlated with a given materials property via analytical expressions, out of many offered primary features. Crucially, we train ensembles of SISSO models in order to quantify mean predictions and their uncertainty, enabling the use of SISSO in AL. By combining bootstrap sampling to obtain training datasets with Monte-Carlo feature dropout, the high prediction errors observed by a single SISSO model are improved. Besides, the feature dropout procedure alleviates the overconfidence issues observed in the widely used bagging approach. We demonstrate the SISSO-guided AL workflow by identifying acid-stable oxides for water splitting using high-quality DFT-HSE06 calculations. From a pool of 1470 materials, 12 acid-stable materials are identified in only 30 AL iterations. The materials property maps provided by SISSO along with the uncertainty estimates reduce the risk of missing promising portions of the materials space that were overlooked in the initial, possibly biased dataset.
Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while minimizing data acquisition costs. However, current AL workflows often require human intervention and lack parallelism, leading to inefficiencies and underutilization of modern computational resources. In this work, we introduce PAL, an automated, modular, and parallel active learning library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI). PAL provides users with the flexibility to design and customize all components of their active learning scenarios, including machine learning models with uncertainty estimation, oracles for ground truth labeling, and strategies for exploring the target space. We demonstrate that PAL significantly reduces computational overhead and improves scalability, achieving substantial speed-ups through asynchronous parallelization on CPU and GPU hardware. Applications of PAL to several real-world scenarios - including ground-state reactions in biomolecular systems, excited-state dynamics of molecules, simulations of inorganic clusters, and thermo-fluid dynamics - illustrate its effectiveness in accelerating the development of machine learning models. Our results show that PAL enables efficient utilization of high-performance computing resources in active learning workflows, fostering advancements in scientific research and engineering applications.
Active Learning (AL) is a user-interactive approach aimed at reducing annotation costs by selecting the most crucial examples to label. Although AL has been extensively studied for image classification tasks, the specific scenario of interactive image retrieval has received relatively little attention. This scenario presents unique characteristics, including an open-set and class-imbalanced binary classification, starting with very few labeled samples. We introduce a novel batch-mode Active Learning framework named GAL (Greedy Active Learning) that better copes with this application. It incorporates a new acquisition function for sample selection that measures the impact of each unlabeled sample on the classifier. We further embed this strategy in a greedy selection approach, better exploiting the samples within each batch. We evaluate our framework with both linear (SVM) and non-linear MLP/Gaussian Process classifiers. For the Gaussian Process case, we show a theoretical guarantee on the greedy approximation. Finally, we assess our performance for the interactive content-based image retrieval task on several benchmarks and demonstrate its superiority over existing approaches and common baselines. Code is available at https://github.com/barleah/GreedyAL.
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}.
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.
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.
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 ...
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.
Deep learning (DL) models are popular across various domains due to their remarkable performance and efficiency. However, their effectiveness relies heavily on large amounts of labeled data, which are often time-consuming and labor-intensive to generate manually. To overcome this challenge, it is essential to develop strategies that reduce reliance on extensive labeled data while preserving model performance. In this paper, we propose FisherMask, a Fisher information-based active learning (AL) approach that identifies key network parameters by masking them based on their Fisher information values. FisherMask enhances batch AL by using Fisher information to select the most critical parameters, allowing the identification of the most impactful samples during AL training. Moreover, Fisher information possesses favorable statistical properties, offering valuable insights into model behavior and providing a better understanding of the performance characteristics within the AL pipeline. Our extensive experiments demonstrate that FisherMask significantly outperforms state-of-the-art methods on diverse datasets, including CIFAR-10 and FashionMNIST, especially under imbalanced settings. These improvements lead to substantial gains in labeling efficiency. Hence serving as an effective tool to measure the sensitivity of model parameters to data samples. Our code is available on \url{https://github.com/sgchr273/FisherMask}.
Multi-objective Bayesian optimization has been widely adopted in scientific experiment design, including drug discovery and hyperparameter optimization. In practice, regulatory or safety concerns often impose additional thresholds on certain attributes of the experimental outcomes. Previous work has primarily focused on constrained single-objective optimization tasks or active search under constraints. The existing constrained multi-objective algorithms address the issue with heuristics and approximations, posing challenges to the analysis of the sample efficiency. We propose a novel constrained multi-objective Bayesian optimization algorithm COMBOO that balances active learning of the level-set defined on multiple unknowns with multi-objective optimization within the feasible region. We provide both theoretical analysis and empirical evidence, demonstrating the efficacy of our approach on various synthetic benchmarks and real-world applications.
Multi-objective optimization has burgeoned as a potent methodology for informed decision-making in enhanced geothermal systems, aiming to concurrently maximize economic yield, ensure enduring geothermal energy provision, and curtail carbon emissions. However, addressing a multitude of design parameters inherent in computationally intensive physics-driven simulations constitutes a formidable impediment for geothermal design optimization, as well as across a broad range of scientific and engineering domains. Here we report an Active Learning enhanced Evolutionary Multi-objective Optimization algorithm, integrated with hydrothermal simulations in fractured media, to enable efficient optimization of fractured geothermal systems using few model evaluations. We introduce probabilistic neural network as classifier to learns to predict the Pareto dominance relationship between candidate samples and reference samples, thereby facilitating the identification of promising but uncertain offspring solutions. We then use active learning strategy to conduct hypervolume based attention subspace search with surrogate model by iteratively infilling informative samples within local promising parameter subspace. We demonstrate its effectiveness by conducting extensive experimental tests of the integrated framework, including multi-objective benchmark functions, a fractured geothermal model and a large-scale enhanced geothermal system. Results demonstrate that the ALEMO approach achieves a remarkable reduction in required simulations, with a speed-up of 1-2 orders of magnitude (10-100 times faster) than traditional evolutionary methods, thereby enabling accelerated decision-making. Our method is poised to advance the state-of-the-art of renewable geothermal energy system and enable widespread application to accelerate the discovery of optimal designs for complex systems.
Despite their high predictive accuracies, current machine learning systems often exhibit systematic biases stemming from annotation artifacts or insufficient support for certain classes in the dataset. Recent work proposes automatic methods for identifying and explaining systematic biases using keywords. We introduce DISCERN, a framework for interpreting systematic biases in text classifiers using language explanations. DISCERN iteratively generates precise natural language descriptions of systematic errors by employing an interactive loop between two large language models. Finally, we use the descriptions to improve classifiers by augmenting classifier training sets with synthetically generated instances or annotated examples via active learning. On three text-classification datasets, we demonstrate that language explanations from our framework induce consistent performance improvements that go beyond what is achievable with exemplars of systematic bias. Finally, in human evaluations, we show that users can interpret systematic biases more effectively (by over 25% relative) and efficiently when described through language explanations as opposed to cluster exemplars.
As deep learning continues to evolve, the need for data efficiency becomes increasingly important. Considering labeling large datasets is both time-consuming and expensive, active learning (AL) provides a promising solution to this challenge by iteratively selecting the most informative subsets of examples to train deep neural networks, thereby reducing the labeling cost. However, the effectiveness of different AL algorithms can vary significantly across data scenarios, and determining which AL algorithm best fits a given task remains a challenging problem. This work presents the first differentiable AL strategy search method, named AutoAL, which is designed on top of existing AL sampling strategies. AutoAL consists of two neural nets, named SearchNet and FitNet, which are optimized concurrently under a differentiable bi-level optimization framework. For any given task, SearchNet and FitNet are iteratively co-optimized using the labeled data, learning how well a set of candidate AL algorithms perform on that task. With the optimal AL strategies identified, SearchNet selects a small subset from the unlabeled pool for querying their annotations, enabling efficient training of the task model. Experimental results demonstrate that AutoAL consistently achieves superior accuracy compared to all candidate AL algorithms and other selective AL approaches, showcasing its potential for adapting and integrating multiple existing AL methods across diverse tasks and domains. Code is available at: https://github.com/haizailache999/AutoAL.
Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. To address this challenge, we propose Multi-Fidelity Latent space Active Learning (MF-LAL), a generative modeling framework that integrates a set of oracles with varying cost-accuracy tradeoffs. Using active learning, we train a surrogate model for each oracle and use these surrogates to guide generation of compounds with high predicted activity. Unlike previous approaches that separately learn the surrogate model and generative model, MF-LAL combines the generative and multi-fidelity surrogate models into a single framework, allowing for more accurate activity prediction and higher quality samples. Our experiments on two disease-relevant proteins show that MF-LAL produces compounds with significantly better binding free energy scores than other single and multi-fidelity approaches (~50% improvement in mean binding free energy score). The code is available at https://github.com/Rose-STL-Lab/MF-LAL.
Recent efforts in fine-tuning language models often rely on automatic data selection, commonly using Nearest Neighbors retrieval from large datasets. However, we theoretically show that this approach tends to select redundant data, limiting its effectiveness or even hurting performance. To address this, we introduce SIFT, a data selection algorithm designed to reduce uncertainty about the model's response given a prompt, which unifies ideas from retrieval and active learning. Whereas Nearest Neighbor retrieval typically fails in the presence of information duplication, SIFT accounts for information duplication and optimizes the overall information gain of the selected examples. We focus our evaluations on fine-tuning at test-time for prompt-specific language modeling on the Pile dataset, and show that SIFT consistently outperforms Nearest Neighbor retrieval, with minimal computational overhead. Moreover, we show that our uncertainty estimates can predict the performance gain of test-time fine-tuning, and use this to develop an adaptive algorithm that invests test-time compute proportional to realized performance gains. We provide the $\texttt{activeft}$ (Active Fine-Tuning) library which can be used as a drop-in replacement for Nearest Neighbor retrieval.
3D object detection is fundamentally important for various emerging applications, including autonomous driving and robotics. A key requirement for training an accurate 3D object detector is the availability of a large amount of LiDAR-based point cloud data. Unfortunately, labeling point cloud data is extremely challenging, as accurate 3D bounding boxes and semantic labels are required for each potential object. This paper proposes a unified active 3D object detection framework, for greatly reducing the labeling cost of training 3D object detectors. Our framework is based on a novel formulation of submodular optimization, specifically tailored to the problem of active 3D object detection. In particular, we address two fundamental challenges associated with active 3D object detection: data imbalance and the need to cover the distribution of the data, including LiDAR-based point cloud data of varying difficulty levels. Extensive experiments demonstrate that our method achieves state-of-the-art performance with high computational efficiency compared to existing active learning methods. The code is available at https://github.com/RuiyuM/STONE.
In recent years, powerful data-driven deep-learning techniques have been developed and applied for automated catch registration. However, these methods are dependent on the labelled data, which is time-consuming, labour-intensive, expensive to collect and need expert knowledge. In this study, we present an active learning technique, named BoxAL, which includes estimation of epistemic certainty of the Faster R-CNN object-detection model. The method allows selecting the most uncertain training images from an unlabeled pool, which are then used to train the object-detection model. To evaluate the method, we used an open-source image dataset obtained with a dedicated image-acquisition system developed for commercial trawlers targeting demersal species. We demonstrated, that our approach allows reaching the same object-detection performance as with the random sampling using 400 fewer labelled images. Besides, mean AP score was significantly higher at the last training iteration with 1100 training images, specifically, 39.0±1.6 and 34.8±1.8 for certainty-based sampling and random sampling, respectively. Additionally, we showed that epistemic certainty is a suitable method to sample images that the current iteration of the model cannot deal with yet. Our study additionally showed that the sampled new data is more valuable for training than the remaining unlabeled data. Our software is available on https://github.com/pieterblok/boxal.
Active learning (AL) is a widely used technique for optimizing data labeling in machine learning by iteratively selecting, labeling, and training on the most informative data. However, its integration with formal privacy-preserving methods, particularly differential privacy (DP), remains largely underexplored. While some works have explored differentially private AL for specialized scenarios like online learning, the fundamental challenge of combining AL with DP in standard learning settings has remained unaddressed, severely limiting AL's applicability in privacy-sensitive domains. This work addresses this gap by introducing differentially private active learning (DP-AL) for standard learning settings. We demonstrate that naively integrating DP-SGD training into AL presents substantial challenges in privacy budget allocation and data utilization. To overcome these challenges, we propose step amplification, which leverages individual sampling probabilities in batch creation to maximize data point participation in training steps, thus optimizing data utilization. Additionally, we investigate the effectiveness of various acquisition functions for data selection under privacy constraints, revealing that many commonly used functions become impractical. Our experiments on vision and natural language processing tasks show that DP-AL can improve performance for specific datasets and model architectures. However, our findings also highlight the limitations of AL in privacy-constrained environments, emphasizing the trade-offs between privacy, model accuracy, and data selection accuracy.