We address the problem of active logistic regression in the realizable setting. It is well known that active learning can require exponentially fewer label queries compared to passive learning, in some cases using $\log \frac{1}{\eps}$ rather than $\poly(1/\eps)$ labels to get error $\eps$ larger than the optimum. We present the first algorithm that is polynomially competitive with the optimal algorithm on every input instance, up to a factor $d^2$ and factors polylogarithmic in the error and domain size. In particular, on a simple family of logistic threshold instances with a uniform distribution, our algorithm uses $\polylog(1/\eps)$ labels, whereas every passive learner requires $\Omega(1/\eps^2)$ labels. Our algorithm is based on sampling and can be extended to learn more general class of functions. We further support our theoretical results with experiments demonstrating performance gains for logistic regression compared to existing active learning algorithms.
In rapidly evolving e-commerce industry, the capability of selecting high-quality data for model training is essential. This study introduces the High-Utility Sequential Pattern Mining using SHAP values (HUSPM-SHAP) model, a utility mining-based active learning strategy to tackle this challenge. We found that the parameter settings for positive and negative SHAP values impact the model's mining outcomes, introducing a key consideration into the active learning framework. Through extensive experiments aimed at predicting behaviors that do lead to purchases or not, the designed HUSPM-SHAP model demonstrates its superiority across diverse scenarios. The model's ability to mitigate labeling needs while maintaining high predictive performance is highlighted. Our findings demonstrate the model's capability to refine e-commerce data processing, steering towards more streamlined, cost-effective prediction modeling.
For some hypothesis classes and input distributions, active agnostic learning needs exponentially fewer samples than passive learning; for other classes and distributions, it offers little to no improvement. The most popular algorithms for agnostic active learning express their performance in terms of a parameter called the disagreement coefficient, but it is known that these algorithms are inefficient on some inputs. We take a different approach to agnostic active learning, getting an algorithm that is competitive with the optimal algorithm for any binary hypothesis class $H$ and distribution $D_X$ over $X$. In particular, if any algorithm can use $m^*$ queries to get $O(\eta)$ error, then our algorithm uses $O(m^* \log |H|)$ queries to get $O(\eta)$ error. Our algorithm lies in the vein of the splitting-based approach of Dasgupta [2004], which gets a similar result for the realizable ($\eta = 0$) setting. We also show that it is NP-hard to do better than our algorithm's $O(\log |H|)$ overhead in general.
Solving chance-constrained optimal control problems for systems subject to non-stationary uncertainties is a significant challenge.Conventional robust model predictive control (MPC) often yields excessive conservatism by relying on static worst-case assumptions, while standard stochastic MPC methods struggle when underlying uncertainty distributions are unknown a priori.This article presents a Risk-Aware Adaptive Robust MPC (RAAR-MPC) framework,a hierarchical architecture that systematically orchestrates a novel synthesis of proactive, learning-based risk assessment and reactive risk regulation. The framework employs a medium-frequency risk assessment engine, which leverages Gaussian process regression and active learning, to construct a tight, data-driven characterization of the prediction error set from operational data.Concurrently, a low-timescale outer loop implements a self-correcting update law for an adaptive safety margin to precisely regulate the empirical risk and compensate for unmodeled dynamics.This dual-timescale adaptation enables the system to rigorously satisfy chance constraints with a user-defined probability, while minimizing the conservatism inherent in traditional approaches.We formally establish that the interplay between these adaptive components guarantees recursive feasibility and ensures the closed-loop system satisfies the chance constraints up to a user-defined risk level with high probability.Numerical experiments on a benchmark DC-DC converter under non-stationary parametric uncertainties demonstrate that our framework precisely achieves the target risk level, resulting in a significantly lower average cost compared to state-of-the-art robust and stochastic MPC strategies.
Tiny Machine Learning (TinyML) algorithms have seen extensive use in recent years, enabling wearable devices to be not only connected but also genuinely intelligent by running machine learning (ML) computations directly on-device. Among such devices, smart glasses have particularly benefited from TinyML advancements. TinyML facilitates the on-device execution of the inference phase of ML algorithms on embedded and wearable devices, and more recently, it has expanded into On-device Learning (ODL), which allows both inference and learning phases to occur directly on the device. The application of ODL techniques to wearable devices is particularly compelling, as it enables the development of more personalized models that adapt based on the data of the user. However, one of the major challenges of ODL algorithms is the scarcity of labeled data collected on-device. In smart wearable contexts, requiring users to manually label large amounts of data is often impractical and could lead to user disengagement with the technology. To address this issue, this paper explores the application of Active Learning (AL) techniques, i.e., techniques that aim at minimizing the labeling effort, by actively selecting from a large quantity of unlabeled data only a small subset to be labeled and added to the training set of the algorithm. In particular, we propose TActiLE, a novel AL algorithm that selects from the stream of on-device sensor data the ones that would help the ML algorithm improve the most once coupled with labels provided by the user. TActiLE is the first Active Learning technique specifically designed for the TinyML context. We evaluate its effectiveness and efficiency through experiments on multiple image classification datasets. The results demonstrate its suitability for tiny and wearable devices.
Screening is a time-consuming and labour-intensive yet required task for medical systematic reviews, as tens of thousands of studies often need to be screened. Prioritising relevant studies to be screened allows downstream systematic review creation tasks to start earlier and save time. In previous work, we developed a dense retrieval method to prioritise relevant studies with reviewer feedback during the title and abstract screening stage. Our method outperforms previous active learning methods in both effectiveness and efficiency. In this demo, we extend this prior work by creating (1) a web-based screening tool that enables end-users to screen studies exploiting state-of-the-art methods and (2) a Python library that integrates models and feedback mechanisms and allows researchers to develop and demonstrate new active learning methods. We describe the tool's design and showcase how it can aid screening. The tool is available at https://densereviewer.ielab.io. The source code is also open sourced at https://github.com/ielab/densereviewer.
We present MP-ALOE, a dataset of nearly 1 million DFT calculations using the accurate r2SCAN meta-generalized gradient approximation. Covering 89 elements, MP-ALOE was created using active learning and primarily consists of off-equilibrium structures. We benchmark a machine learning interatomic potential trained on MP-ALOE, and evaluate its performance on a series of benchmarks, including predicting the thermochemical properties of equilibrium structures; predicting forces of far-from-equilibrium structures; maintaining physical soundness under static extreme deformations; and molecular dynamic stability under extreme temperatures and pressures. MP-ALOE shows strong performance on all of these benchmarks, and is made public for the broader community to utilize.
Translating natural language mathematical statements into formal, executable code is a fundamental challenge in automated theorem proving. While prior work has focused on generation and compilation success, little attention has been paid to the critic phase-the evaluation of whether generated formalizations truly capture the semantic intent of the original problem. In this paper, we introduce CriticLean, a novel critic-guided reinforcement learning framework that elevates the role of the critic from a passive validator to an active learning component. Specifically, first, we propose the CriticLeanGPT, trained via supervised fine-tuning and reinforcement learning, to rigorously assess the semantic fidelity of Lean 4 formalizations. Then, we introduce CriticLeanBench, a benchmark designed to measure models' ability to distinguish semantically correct from incorrect formalizations, and demonstrate that our trained CriticLeanGPT models can significantly outperform strong open- and closed-source baselines. Building on the CriticLean framework, we construct FineLeanCorpus, a dataset comprising over 285K problems that exhibits rich domain diversity, broad difficulty coverage, and high correctness based on human evaluation. Overall, our findings highlight that optimizing the critic phase is essential for producing reliable formalizations, and we hope our CriticLean will provide valuable insights for future advances in formal mathematical reasoning.
This paper introduces an active learning framework for manifold Gaussian Process (GP) regression, combining manifold learning with strategic data selection to improve accuracy in high-dimensional spaces. Our method jointly optimizes a neural network for dimensionality reduction and a Gaussian process regressor in the latent space, supervised by an active learning criterion that minimizes global prediction error. Experiments on synthetic data demonstrate superior performance over randomly sequential learning. The framework efficiently handles complex, discontinuous functions while preserving computational tractability, offering practical value for scientific and engineering applications. Future work will focus on scalability and uncertainty-aware manifold learning.
Given a multivariate function taking deterministic and uncertain inputs, we consider the problem of estimating a quantile set: a set of deterministic inputs for which the probability that the output belongs to a specific region remains below a given threshold. To solve this problem in the context of expensive-to-evaluate black-box functions, we propose a Bayesian active learning strategy based on Gaussian process modeling. The strategy is driven by a novel sampling criterion, which belongs to a broader principle that we refer to as Expected Estimator Modification (EEM). More specifically, the strategy relies on a novel sampling criterion combined with a sequential Monte Carlo framework that enables the construction of batch-sequential designs for the efficient estimation of small quantile sets. The performance of the strategy is illustrated on several synthetic examples and an industrial application case involving the ROTOR37 compressor model.
Simultaneously optimizing molecules against multiple therapeutic targets remains a profound challenge in drug discovery, particularly due to sparse rewards and conflicting design constraints. We propose a structured active learning (AL) paradigm integrating a sequence-to-sequence (Seq2Seq) variational autoencoder (VAE) into iterative loops designed to balance chemical diversity, molecular quality, and multi-target affinity. Our method alternates between expanding chemically feasible regions of latent space and progressively constraining molecules based on increasingly stringent multi-target docking thresholds. In a proof-of-concept study targeting three related coronavirus main proteases (SARS-CoV-2, SARS-CoV, MERS-CoV), our approach efficiently generated a structurally diverse set of pan-inhibitor candidates. We demonstrate that careful timing and strategic placement of chemical filters within this active learning pipeline markedly enhance exploration of beneficial chemical space, transforming the sparse-reward, multi-objective drug design problem into an accessible computational task. Our framework thus provides a generalizable roadmap for efficiently navigating complex polypharmacological landscapes.
Photonic device development (PDD) has achieved remarkable success in designing and implementing new devices for controlling light across various wavelengths, scales, and applications, including telecommunications, imaging, sensing, and quantum information processing. PDD is an iterative, five-step process that consists of: i) deriving device behavior from design parameters, ii) simulating device performance, iii) finding the optimal candidate designs from simulations, iv) fabricating the optimal device, and v) measuring device performance. Classically, all these steps involve Bayesian optimization, material science, control theory, and direct physics-driven numerical methods. However, many of these techniques are computationally intractable, monetarily costly, or difficult to implement at scale. In addition, PDD suffers from large optimization landscapes, uncertainties in structural or optical characterization, and difficulties in implementing robust fabrication processes. However, the advent of machine learning over the past decade has provided novel, data-driven strategies for tackling these challenges, including surrogate estimators for speeding up computations, generative modeling for noisy measurement modeling and data augmentation, reinforcement learning for fabrication, and active learning for experimental physical discovery. In this review, we present a comprehensive perspective on these methods to enable machine-learning-assisted PDD (ML-PDD) for efficient design optimization with powerful generative models, fast simulation and characterization modeling under noisy measurements, and reinforcement learning for fabrication. This review will provide researchers from diverse backgrounds with valuable insights into this emerging topic, fostering interdisciplinary efforts to accelerate the development of complex photonic devices and systems.
Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for machine learning models trained on simulated neutron scattering patterns to significantly speed up these tasks have been reported recently. However, the amount of simulated data needed to train these models grows exponentially with the number of structural parameters to be predicted and poses a significant computational challenge. To overcome this challenge, we introduce a novel batch-mode active learning (AL) policy that uses uncertainty sampling to simulate training data drawn from a probability distribution that prefers labelled examples about which the model is least certain. We confirm its efficacy in training the same models with about 75% less training data while improving the accuracy. We then discuss the design of an efficient stream-based training workflow that uses this AL policy and present a performance study on two heterogeneous platforms to demonstrate that, compared with a conventional training workflow, the streaming workflow delivers about 20% shorter training time without any loss of accuracy.
Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning community as they tend to require cleaning, thorough understanding of the chemistry, or are simply not available. In this paper, we introduce a novel dataset for yield prediction, providing the first-ever transient flow dataset for machine learning benchmarking, covering over 1200 process conditions. While previous datasets focus on discrete parameters, our experimental set-up allow us to sample a large number of continuous process conditions, generating new challenges for machine learning models. We focus on solvent selection, a task that is particularly difficult to model theoretically and therefore ripe for machine learning applications. We showcase benchmarking for regression algorithms, transfer-learning approaches, feature engineering, and active learning, with important applications towards solvent replacement and sustainable manufacturing.
We present a new active learning framework for multiclass classification based on surrogate risk minimization that operates beyond the standard realizability assumption. Existing surrogate-based active learning algorithms crucially rely on realizability$\unicode{x2014}$the assumption that the optimal surrogate predictor lies within the model class$\unicode{x2014}$limiting their applicability in practical, misspecified settings. In this work we show that under conditions significantly weaker than realizability, as long as the class of models considered is convex, one can still obtain a label and sample complexity comparable to prior work. Despite achieving similar rates, the algorithmic approaches from prior works can be shown to fail in non-realizable settings where our assumption is satisfied. Our epoch-based active learning algorithm departs from prior methods by fitting a model from the full class to the queried data in each epoch and returning an improper classifier obtained by aggregating these models.
Self-driving labs (SDLs), employing automation and machine learning (ML) to accelerate experimental procedures, have enormous potential in the discovery of new materials. However, in thin film science, SDLs are mainly restricted to solution-based synthetic methods which are easier to automate but cannot access the broad chemical space of inorganic materials. This work presents an SDL based on magnetron co-sputtering. We are using combinatorial frameworks, obtaining accurate composition maps on multi-element, compositionally graded thin films. This normally requires time-consuming ex-situ analysis prone to systematic errors. We present a rapid and calibration-free in-situ, ML driven approach to produce composition maps for arbitrary source combinations and sputtering conditions. We develop a method to predict the composition distribution in a multi-element combinatorial thin film, using in-situ measurements from quartz-crystal microbalance sensors placed in a sputter chamber. For a given source, the sensor readings are learned as a function of the sputtering pressure and magnetron power, through active learning using Gaussian processes (GPs). The final GPs are combined with a geometric model of the deposition flux distribution in the chamber, which allows interpolation of the deposition rates from each source, at any position across the sample. We investigate several acquisition functions for the ML procedure. A fully Bayesian GP - BALM (Bayesian active learning MacKay) - achieved the best performance, learning the deposition rates for a single source in 10 experiments. Prediction accuracy for co-sputtering composition distributions was verified experimentally. Our framework dramatically increases throughput by avoiding the need for extensive characterisation or calibration, thus demonstrating the potential of ML-guided SDLs to accelerate materials exploration.
Vision-Language Navigation (VLN) policies trained on offline datasets often exhibit degraded task performance when deployed in unfamiliar navigation environments at test time, where agents are typically evaluated without access to external interaction or feedback. Entropy minimization has emerged as a practical solution for reducing prediction uncertainty at test time; however, it can suffer from accumulated errors, as agents may become overconfident in incorrect actions without sufficient contextual grounding. To tackle these challenges, we introduce ATENA (Active TEst-time Navigation Agent), a test-time active learning framework that enables a practical human-robot interaction via episodic feedback on uncertain navigation outcomes. In particular, ATENA learns to increase certainty in successful episodes and decrease it in failed ones, improving uncertainty calibration. Here, we propose mixture entropy optimization, where entropy is obtained from a combination of the action and pseudo-expert distributions-a hypothetical action distribution assuming the agent's selected action to be optimal-controlling both prediction confidence and action preference. In addition, we propose a self-active learning strategy that enables an agent to evaluate its navigation outcomes based on confident predictions. As a result, the agent stays actively engaged throughout all iterations, leading to well-grounded and adaptive decision-making. Extensive evaluations on challenging VLN benchmarks-REVERIE, R2R, and R2R-CE-demonstrate that ATENA successfully overcomes distributional shifts at test time, outperforming the compared baseline methods across various settings.
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges persist due to difficulties in experimentally characterizing buried interfaces and limits in simulation speed and accuracy. We conduct large-scale explicit reactive simulations with quantum accuracy for a symmetric battery cell, {\symcell}, enabled by active learning and deep equivariant neural network interatomic potentials. To automatically characterize the coupled reactions and interdiffusion at the interface, we formulate and use unsupervised classification techniques based on clustering in the space of local atomic environments. Our analysis reveals the formation of a previously unreported crystalline disordered phase, Li$_2$S$_{0.72}$P$_{0.14}$Cl$_{0.14}$, in the SEI, that evaded previous predictions based purely on thermodynamics, underscoring the importance of explicit modeling of full reaction and transport kinetics. Our simulations agree with and explain experimental observations of the SEI formations and elucidate the Li creep mechanisms, critical to dendrite initiation, characterized by significant Li motion along the interface. Our approach is to crease a digital twin from first principles, without adjustable parameters fitted to experiment. As such, it offers capabilities to gain insights into atomistic dynamics governing complex heterogeneous processes in solid-state synthesis and electrochemistry.
AALpy is a well-established open-source automata learning library written in Python with a focus on active learning of systems with IO behavior. It provides a wide range of state-of-the-art algorithms for different automaton types ranging from fully deterministic to probabilistic automata. In this work, we present the recent addition of a generalized implementation of an important method from the domain of passive automata learning: state-merging in the red-blue framework. Using a common internal representation for different automaton types allows for a general and highly configurable implementation of the red-blue framework. We describe how to define and execute state-merging algorithms using AALpy, which reduces the implementation effort for state-merging algorithms mainly to the definition of compatibility criteria and scoring. This aids the implementation of both existing and novel algorithms. In particular, defining some existing state-merging algorithms from the literature with AALpy only takes a few lines of code.
Graph-based Active Learning (AL) leverages the structure of graphs to efficiently prioritize label queries, reducing labeling costs and user burden in applications like health monitoring, human behavior analysis, and sensor networks. By identifying strategically positioned nodes, graph AL minimizes data collection demands while maintaining model performance, making it a valuable tool for dynamic environments. Despite its potential, existing graph AL methods are often evaluated on static graph datasets and primarily focus on prediction accuracy, neglecting user-centric considerations such as sampling diversity, query fairness, and adaptability to dynamic settings. To bridge this gap, we introduce GRAIL, a novel benchmarking framework designed to evaluate graph AL strategies in dynamic, real-world environments. GRAIL introduces novel metrics to assess sustained effectiveness, diversity, and user burden, enabling a comprehensive evaluation of AL methods under varying conditions. Extensive experiments on datasets featuring dynamic, real-life human sensor data reveal trade-offs between prediction performance and user burden, highlighting limitations in existing AL strategies. GRAIL demonstrates the importance of balancing node importance, query diversity, and network topology, providing an evaluation mechanism for graph AL solutions in dynamic environments.