Sample selection improves the efficiency and effectiveness of machine learning models by providing informative and representative samples. Typically, samples can be modeled as a sample graph, where nodes are samples and edges represent their similarities. Most existing methods are based on local information, such as the training difficulty of samples, thereby overlooking global information, such as connectivity patterns. This oversight can result in suboptimal selection because global information is crucial for ensuring that the selected samples well represent the structural properties of the graph. To address this issue, we employ structural entropy to quantify global information and losslessly decompose it from the whole graph to individual nodes using the Shapley value. Based on the decomposition, we present $\textbf{S}$tructural-$\textbf{E}$ntropy-based sample $\textbf{S}$election ($\textbf{SES}$), a method that integrates both global and local information to select informative and representative samples. SES begins by constructing a $k$NN-graph among samples based on their similarities. It then measures sample importance by combining structural entropy (global metric) with training difficulty (local metric). Finally, SES applies importance-biased blue noise sampling to select a set of diverse and representative samples. Comprehensive experiments on three learning scenarios -- supervised learning, active learning, and continual learning -- clearly demonstrate the effectiveness of our method.
Originally introduced in game theory, Shapley values have emerged as a central tool in explainable machine learning, where they are used to attribute model predictions to specific input features. However, computing Shapley values exactly is expensive: for a general model with $n$ features, $O(2^n)$ model evaluations are necessary. To address this issue, approximation algorithms are widely used. One of the most popular is the Kernel SHAP algorithm, which is model agnostic and remarkably effective in practice. However, to the best of our knowledge, Kernel SHAP has no strong non-asymptotic complexity guarantees. We address this issue by introducing Leverage SHAP, a light-weight modification of Kernel SHAP that provides provably accurate Shapley value estimates with just $O(n\log n)$ model evaluations. Our approach takes advantage of a connection between Shapley value estimation and agnostic active learning by employing leverage score sampling, a powerful regression tool. Beyond theoretical guarantees, we show that Leverage SHAP consistently outperforms even the highly optimized implementation of Kernel SHAP available in the ubiquitous SHAP library [Lundberg & Lee, 2017].
An important question in data-driven control is how to obtain an informative dataset. In this work, we consider the problem of effective data acquisition of an unknown linear system with bounded disturbance for both open-loop and closed-loop stages. The learning objective is to minimize the volume of the set of admissible systems. First, a performance measure based on historical data and the input sequence is introduced to characterize the upper bound of the volume of the set of admissible systems. On the basis of this performance measure, an open-loop active learning strategy is proposed to minimize the volume by actively designing inputs during the open-loop stage. For the closed-loop stage, an closed-loop active learning strategy is designed to select and learn from informative closed-loop data. The efficiency of the proposed closed-loop active learning strategy is proved by showing that the unselected data cannot benefit the learning performance. Furthermore, an adaptive predictive controller is designed in accordance with the proposed data acquisition approach. The recursive feasibility and the stability of the controller are proved by analyzing the effect of the closed-loop active learning strategy. Finally, numerical examples and comparisons illustrate the effectiveness of the proposed data acquisition strategy.
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.
Histopathology whole slide images (WSIs) are being widely used to develop deep learning-based diagnostic solutions, especially for precision oncology. Most of these diagnostic softwares are vulnerable to biases and impurities in the training and test data which can lead to inaccurate diagnoses. For instance, WSIs contain multiple types of tissue regions, at least some of which might not be relevant to the diagnosis. We introduce HistoROI, a robust yet lightweight deep learning-based classifier to segregate WSI into six broad tissue regions -- epithelium, stroma, lymphocytes, adipose, artifacts, and miscellaneous. HistoROI is trained using a novel human-in-the-loop and active learning paradigm that ensures variations in training data for labeling-efficient generalization. HistoROI consistently performs well across multiple organs, despite being trained on only a single dataset, demonstrating strong generalization. Further, we have examined the utility of HistoROI in improving the performance of downstream deep learning-based tasks using the CAMELYON breast cancer lymph node and TCGA lung cancer datasets. For the former dataset, the area under the receiver operating characteristic curve (AUC) for metastasis versus normal tissue of a neural network trained using weakly supervised learning increased from 0.88 to 0.92 by filtering the data using HistoROI. Similarly, the AUC increased from 0.88 to 0.93 for the classification between adenocarcinoma and squamous cell carcinoma on the lung cancer dataset. We also found that the performance of the HistoROI improves upon HistoQC for artifact detection on a test dataset of 93 annotated WSIs. The limitations of the proposed model are analyzed, and potential extensions are also discussed.
Background: The COVID-19 pandemic has highlighted the need for robust diagnostic tools capable of detecting the disease from diverse and evolving data sources. Machine learning models, especially convolutional neural networks (CNNs), have shown promise. However, the dynamic nature of real-world data can lead to model drift, where performance degrades over time as the underlying data distribution changes. Addressing this challenge is crucial to maintaining accuracy and reliability in diagnostic applications. Objective: This study aims to develop a framework that monitors model drift and employs adaptation mechanisms to mitigate performance fluctuations in COVID-19 detection models trained on dynamic audio data. Methods: Two crowd-sourced COVID-19 audio datasets, COVID-19 Sounds and COSWARA, were used. Each was divided into development and post-development periods. A baseline CNN model was trained and evaluated using cough recordings from the development period. Maximum mean discrepancy (MMD) was used to detect changes in data distributions and model performance between periods. Upon detecting drift, retraining was triggered to update the baseline model. Two adaptation approaches were compared: unsupervised domain adaptation (UDA) and active learning (AL). Results: UDA improved balanced accuracy by up to 22% and 24% for the COVID-19 Sounds and COSWARA datasets, respectively. AL yielded even greater improvements, with increases of up to 30% and 60%, respectively. Conclusions: The proposed framework addresses model drift in COVID-19 detection, enabling continuous adaptation to evolving data. This approach ensures sustained model performance, contributing to robust diagnostic tools for COVID-19 and potentially other infectious diseases.
Damage prognosis is, arguably, one of the most difficult tasks of structural health monitoring (SHM). To address common problems of damage prognosis, a population-based SHM (PBSHM) approach is adopted in the current work. In this approach the prognosis problem is considered as an information-sharing problem where data from past structures are exploited to make more accurate inferences regarding currently-degrading structures. For a given population, there may exist restrictions on the resources available to conduct monitoring; thus, the current work studies the problem of allocating such resources within a population of degrading structures with a view to maximising the damage-prognosis accuracy. The challenges of the current framework are mainly associated with the inference of outliers on the level of damage evolution, given partial data from the damage-evolution phenomenon. The current approach considers an initial population of structures for which damage evolution is extensively observed. Subsequently, a second population of structures with evolving damage is considered for which two monitoring systems are available, a low-availability and high-fidelity (low-uncertainty) one, and a widely-available and low-fidelity (high-uncertainty) one. The task of the current work is to follow an active-learning approach to identify the structures to which the high-fidelity system should be assigned in order to enhance the predictive capabilities of the machine-learning model throughout the population.
Gaze target detection aims at determining the image location where a person is looking. While existing studies have made significant progress in this area by regressing accurate gaze heatmaps, these achievements have largely relied on access to extensive labeled datasets, which demands substantial human labor. In this paper, our goal is to reduce the reliance on the size of labeled training data for gaze target detection. To achieve this, we propose AL-GTD, an innovative approach that integrates supervised and self-supervised losses within a novel sample acquisition function to perform active learning (AL). Additionally, it utilizes pseudo-labeling to mitigate distribution shifts during the training phase. AL-GTD achieves the best of all AUC results by utilizing only 40-50% of the training data, in contrast to state-of-the-art (SOTA) gaze target detectors requiring the entire training dataset to achieve the same performance. Importantly, AL-GTD quickly reaches satisfactory performance with 10-20% of the training data, showing the effectiveness of our acquisition function, which is able to acquire the most informative samples. We provide a comprehensive experimental analysis by adapting several AL methods for the task. AL-GTD outperforms AL competitors, simultaneously exhibiting superior performance compared to SOTA gaze target detectors when all are trained within a low-data regime. Code is available at https://github.com/francescotonini/al-gtd.
Unsupervised domain adaptation (UDA) aims to transfer knowledge from a labeled source domain to an unlabeled target domain. Recent works have focused on source-free UDA, where only target data is available. This is challenging as models rely on noisy pseudo-labels and struggle with distribution shifts. We propose Active Adversarial Alignment (A3), a novel framework combining self-supervised learning, adversarial training, and active learning for robust source-free UDA. A3 actively samples informative and diverse data using an acquisition function for training. It adapts models via adversarial losses and consistency regularization, aligning distributions without source data access. A3 advances source-free UDA through its synergistic integration of active and adversarial learning for effective domain alignment and noise reduction.
Active learning (AL) has achieved great success by selecting the most valuable examples from unlabeled data. However, they usually deteriorate in real scenarios where open-set noise gets involved, which is studied as open-set annotation (OSA). In this paper, we owe the deterioration to the unreliable predictions arising from softmax-based translation invariance and propose a Dirichlet-based Coarse-to-Fine Example Selection (DCFS) strategy accordingly. Our method introduces simplex-based evidential deep learning (EDL) to break translation invariance and distinguish known and unknown classes by considering evidence-based data and distribution uncertainty simultaneously. Furthermore, hard known-class examples are identified by model discrepancy generated from two classifier heads, where we amplify and alleviate the model discrepancy respectively for unknown and known classes. Finally, we combine the discrepancy with uncertainties to form a two-stage strategy, selecting the most informative examples from known classes. Extensive experiments on various openness ratio datasets demonstrate that DCFS achieves state-of-art performance.
Much of Earth's charismatic megafauna is endangered by human activities, particularly the rhino, which is at risk of extinction due to the poaching crisis in Africa. Monitoring rhinos' movement is crucial to their protection but has unfortunately proven difficult because rhinos are elusive. Therefore, instead of tracking rhinos, we propose the novel approach of mapping communal defecation sites, called middens, which give information about rhinos' spatial behavior valuable to anti-poaching, management, and reintroduction efforts. This paper provides the first-ever mapping of rhino midden locations by building classifiers to detect them using remotely sensed thermal, RGB, and LiDAR imagery in passive and active learning settings. As existing active learning methods perform poorly due to the extreme class imbalance in our dataset, we design MultimodAL, an active learning system employing a ranking technique and multimodality to achieve competitive performance with passive learning models with 94% fewer labels. Our methods could therefore save over 76 hours in labeling time when used on a similarly-sized dataset. Unexpectedly, our midden map reveals that rhino middens are not randomly distributed throughout the landscape; rather, they are clustered. Consequently, rangers should be targeted at areas with high midden densities to strengthen anti-poaching efforts, in line with UN Target 15.7.
Compared with single robots, Multi-Robot Systems (MRS) can perform missions more efficiently due to the presence of multiple members with diverse capabilities. However, deploying an MRS in wide real-world environments is still challenging due to uncertain and various obstacles (e.g., building clusters and trees). With a limited understanding of environmental uncertainty on performance, an MRS cannot flexibly adjust its behaviors (e.g., teaming, load sharing, trajectory planning) to ensure both environment adaptation and task accomplishments. In this work, a novel joint preference landscape learning and behavior adjusting framework (PLBA) is designed. PLBA efficiently integrates real-time human guidance to MRS coordination and utilizes Sparse Variational Gaussian Processes with Varying Output Noise to quickly assess human preferences by leveraging spatial correlations between environment characteristics. An optimization-based behavior-adjusting method then safely adapts MRS behaviors to environments. To validate PLBA's effectiveness in MRS behavior adaption, a flood disaster search and rescue task was designed. 20 human users provided 1764 feedback based on human preferences obtained from MRS behaviors related to "task quality", "task progress", "robot safety". The prediction accuracy and adaptation speed results show the effectiveness of PLBA in preference learning and MRS behavior adaption.
Modern neural network classifiers achieve remarkable performance across a variety of tasks; however, they frequently exhibit overconfidence in their predictions due to the cross-entropy loss. Inspired by this problem, we propose the \textbf{Cr}i\textbf{t}ic Loss for Image \textbf{Cl}assification (CrtCl, pronounced Critical). CrtCl formulates image classification training in a generator-critic framework, with a base classifier acting as a generator, and a correctness critic imposing a loss on the classifier. The base classifier, acting as the generator, given images, generates the probability distribution over classes and intermediate embeddings. The critic model, given the image, intermediate embeddings, and output predictions of the base model, predicts the probability that the base model has produced the correct classification, which then can be back propagated as a self supervision signal. Notably, the critic does not use the label as input, meaning that the critic can train the base model on both labeled and unlabeled data in semi-supervised learning settings. CrtCl represents a learned loss method for accuracy, alleviating the negative side effects of using cross-entropy loss. Additionally, CrtCl provides a powerful way to select data to be labeled in an active learning setting, by estimating the classification ability of the base model on unlabeled data. We study the effectiveness of CrtCl in low-labeled data regimes, and in the context of active learning. In classification, we find that CrtCl, compared to recent baselines, increases classifier generalization and calibration with various amounts of labeled data. In active learning, we show our method outperforms baselines in accuracy and calibration. We observe consistent results across three image classification datasets.
In online education, innovative tools are crucial for enhancing learning outcomes. SAM (Study with AI Mentor) is an advanced platform that integrates educational videos with a context-aware chat interface powered by large language models. SAM encourages students to ask questions and explore unclear concepts in real-time, offering personalized, context-specific assistance, including explanations of formulas, slides, and images. In a crowdsourced user study involving 140 participants, SAM was evaluated through pre- and post-knowledge tests, comparing a group using SAM with a control group. The results demonstrated that SAM users achieved greater knowledge gains, with a 96.8% answer accuracy. Participants also provided positive feedback on SAM's usability and effectiveness. SAM's proactive approach to learning not only enhances learning outcomes but also empowers students to take full ownership of their educational experience, representing a promising future direction for online learning tools.
We use machine learning to optimize LSM-tree structure, aiming to reduce the cost of processing various read/write operations. We introduce a new approach Camal, which boasts the following features: (1) ML-Aided: Camal is the first attempt to apply active learning to tune LSM-tree based key-value stores. The learning process is coupled with traditional cost models to improve the training process; (2) Decoupled Active Learning: backed by rigorous analysis, Camal adopts active learning paradigm based on a decoupled tuning of each parameter, which further accelerates the learning process; (3) Easy Extrapolation: Camal adopts an effective mechanism to incrementally update the model with the growth of the data size; (4) Dynamic Mode: Camal is able to tune LSM-tree online under dynamically changing workloads; (5) Significant System Improvement: By integrating Camal into a full system RocksDB, the system performance improves by 28% on average and up to 8x compared to a state-of-the-art RocksDB design.
Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-box and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into a pre-acquired Piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and a piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiment, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.
Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio methods, their averaged predictions can exhibit comparable performance to ab initio methods at a fraction of the cost. However, insufficient training sets might lead to an improper description of the dynamics in strongly anharmonic materials, because critical effects might be overlooked in relevant cases, or only incorrectly captured, or hallucinated by the MLIP when they are not actually present. In this work, we show that an active learning scheme that combines MD with MLIPs (MLIP-MD) and uncertainty estimates can avoid such problematic predictions. In short, efficient MLIP-MD is used to explore configuration space quickly, whereby an acquisition function based on uncertainty estimates and on energetic viability is employed to maximize the value of the newly generated data and to focus on the most unfamiliar but reasonably accessible regions of phase space. To verify our methodology, we screen over 112 materials and identify 10 examples experiencing the aforementioned problems. Using CuI and AgGaSe$_2$ as archetypes for these problematic materials, we discuss the physical implications for strongly anharmonic effects and demonstrate how the developed active learning scheme can address these issues.
Semi-Supervised Learning (SSL) has become a preferred paradigm in many deep learning tasks, which reduces the need for human labor. Previous studies primarily focus on effectively utilising the labelled and unlabeled data to improve performance. However, we observe that how to select samples for labelling also significantly impacts performance, particularly under extremely low-budget settings. The sample selection task in SSL has been under-explored for a long time. To fill in this gap, we propose a Representative and Diverse Sample Selection approach (RDSS). By adopting a modified Frank-Wolfe algorithm to minimise a novel criterion $\alpha$-Maximum Mean Discrepancy ($\alpha$-MMD), RDSS samples a representative and diverse subset for annotation from the unlabeled data. We demonstrate that minimizing $\alpha$-MMD enhances the generalization ability of low-budget learning. Experimental results show that RDSS consistently improves the performance of several popular SSL frameworks and outperforms the state-of-the-art sample selection approaches used in Active Learning (AL) and Semi-Supervised Active Learning (SSAL), even with constrained annotation budgets.
Accurate prediction and optimization of protein-protein binding affinity is crucial for therapeutic antibody development. Although machine learning-based prediction methods $\Delta\Delta G$ are suitable for large-scale mutant screening, they struggle to predict the effects of multiple mutations for targets without existing binders. Energy function-based methods, though more accurate, are time consuming and not ideal for large-scale screening. To address this, we propose an active learning workflow that efficiently trains a deep learning model to learn energy functions for specific targets, combining the advantages of both approaches. Our method integrates the RDE-Network deep learning model with Rosetta's energy function-based Flex ddG to efficiently explore mutants. In a case study targeting HER2-binding Trastuzumab mutants, our approach significantly improved the screening performance over random selection and demonstrated the ability to identify mutants with better binding properties without experimental $\Delta\Delta G$ data. This workflow advances computational antibody design by combining machine learning, physics-based computations, and active learning to achieve more efficient antibody development.
Finetuning large language models on instruction data is crucial for enhancing pre-trained knowledge and improving instruction-following capabilities. As instruction datasets proliferate, selecting optimal data for effective training becomes increasingly important. This work addresses the question: How can we determine the optimal subset of data for effective training? While existing research often emphasizes local criteria like instance quality for subset selection, we argue that a global approach focused on data diversity is more critical. Our method employs k-means clustering to ensure the selected subset effectively represents the full dataset. We propose an iterative refinement method inspired by active learning techniques to resample instances from clusters, reassessing each cluster's importance and sampling weight in every training iteration. This approach reduces the effect of outliers and automatically filters out clusters containing low-quality data. Through extensive evaluation across natural language reasoning, general world knowledge, code and math reasoning tasks, and by fine-tuning models from various families, we observe consistent improvements, achieving a 7% increase over random selection and a 3.8% improvement over state-of-the-art sampling methods. Our work highlights the significance of diversity-first sampling when finetuning LLMs to enhance performance across a broad array of evaluation tasks. Our code is available at https://github.com/for-ai/iterative-data-selection.