This paper presents a Bayesian estimation framework for Wiener models, focusing on learning nonlinear output functions under known linear state dynamics. We derive a closed-form optimal affine estimator for the unknown parameters, characterized by the so-called "dynamic basis statistics" (DBS). Several features of the proposed estimator are studied, including Bayesian unbiasedness, closed-form posterior statistics, error monotonicity in trajectory length, and consistency condition (also known as persistent excitation). In the special case of Fourier basis functions, we demonstrate that the closed-form description is computationally available, as the Fourier DBS enjoys explicit expressions. Furthermore, we identify an inherent inconsistency in the Fourier bases for single-trajectory measurements, regardless of the input excitation. Leveraging the closed-form estimation error, we develop an active learning algorithm synthesizing input signals to minimize estimation error. Numerical experiments validate the efficacy of our approach, showing significant improvements over traditional regularized least-squares methods.
Recent deployments of learned query optimizers use expensive neural networks and ad-hoc search policies. To address these issues, we introduce \textsc{LimeQO}, a framework for offline query optimization leveraging low-rank learning to efficiently explore alternative query plans with minimal resource usage. By modeling the workload as a partially observed, low-rank matrix, we predict unobserved query plan latencies using purely linear methods, significantly reducing computational overhead compared to neural networks. We formalize offline exploration as an active learning problem, and present simple heuristics that reduces a 3-hour workload to 1.5 hours after just 1.5 hours of exploration. Additionally, we propose a transductive Tree Convolutional Neural Network (TCNN) that, despite higher computational costs, achieves the same workload reduction with only 0.5 hours of exploration. Unlike previous approaches that place expensive neural networks directly in the query processing ``hot'' path, our approach offers a low-overhead solution and a no-regressions guarantee, all without making assumptions about the underlying DBMS. The code is available in \href{https://github.com/zixy17/LimeQO}{https://github.com/zixy17/LimeQO}.
Soft pneumatic actuators (SPA) made from elastomeric materials can provide large strain and large force. The behavior of locally strain-restricted hyperelastic materials under inflation has been investigated thoroughly for shape reconfiguration, but requires further investigation for trajectories involving external force. In this work we model force-pressure-height relationships for a concentrically strain-limited class of soft pneumatic actuators and demonstrate the use of this model to design SPA response for object lifting. We predict relationships under different loadings by solving energy minimization equations and verify this theory by using an automated test rig to collect rich data for n=22 Ecoflex 00-30 membranes. We collect this data using an active learning pipeline to efficiently model the design space. We show that this learned material model outperforms the theory-based model and naive curve-fitting approaches. We use our model to optimize membrane design for different lift tasks and compare this performance to other designs. These contributions represent a step towards understanding the natural response for this class of actuator and embodying intelligent lifts in a single-pressure input actuator system.
Analyzing CT scans, MRIs and X-rays is pivotal in diagnosing and treating diseases. However, detecting and identifying abnormalities from such medical images is a time-intensive process that requires expert analysis and is prone to interobserver variability. To mitigate such issues, machine learning-based models have been introduced to automate and significantly reduce the cost of image segmentation. Despite significant advances in medical image analysis in recent years, many of the latest models are never applied in clinical settings because state-of-the-art models do not easily interface with existing medical image viewers. To address these limitations, we propose QuickDraw, an open-source framework for medical image visualization and analysis that allows users to upload DICOM images and run off-the-shelf models to generate 3D segmentation masks. In addition, our tool allows users to edit, export, and evaluate segmentation masks to iteratively improve state-of-the-art models through active learning. In this paper, we detail the design of our tool and present survey results that highlight the usability of our software. Notably, we find that QuickDraw reduces the time to manually segment a CT scan from four hours to six minutes and reduces machine learning-assisted segmentation time by 10\% compared to prior work. Our code and documentation are available at https://github.com/qd-seg/quickdraw
Randomized Controlled Trials (RCTs) are the gold standard for evaluating the effect of new medical treatments. Treatments must pass stringent regulatory conditions in order to be approved for widespread use, yet even after the regulatory barriers are crossed, real-world challenges might arise: Who should get the treatment? What is its true clinical utility? Are there discrepancies in the treatment effectiveness across diverse and under-served populations? We introduce two new objectives for future clinical trials that integrate regulatory constraints and treatment policy value for both the entire population and under-served populations, thus answering some of the questions above in advance. Designed to meet these objectives, we formulate Randomize First Augment Next (RFAN), a new framework for designing Phase III clinical trials. Our framework consists of a standard randomized component followed by an adaptive one, jointly meant to efficiently and safely acquire and assign patients into treatment arms during the trial. Then, we propose strategies for implementing RFAN based on causal, deep Bayesian active learning. Finally, we empirically evaluate the performance of our framework using synthetic and real-world semi-synthetic datasets.
Collecting labeled data for machine learning models is often expensive and time-consuming. Active learning addresses this challenge by selectively labeling the most informative observations, but when initial labeled data is limited, it becomes difficult to distinguish genuinely informative points from those appearing uncertain primarily due to noise. Ensemble methods like random forests are a powerful approach to quantifying this uncertainty but do so by aggregating all models indiscriminately. This includes poor performing models and redundant models, a problem that worsens in the presence of noisy data. We introduce UNique Rashomon Ensembled Active Learning (UNREAL), which selectively ensembles only distinct models from the Rashomon set, which is the set of nearly optimal models. Restricting ensemble membership to high-performing models with different explanations helps distinguish genuine uncertainty from noise-induced variation. We show that UNREAL achieves faster theoretical convergence rates than traditional active learning approaches and demonstrates empirical improvements of up to 20% in predictive accuracy across five benchmark datasets, while simultaneously enhancing model interpretability.
Active learning (AL) is a label-efficient machine learning paradigm that focuses on selectively annotating high-value instances to maximize learning efficiency. Its effectiveness can be further enhanced by incorporating weak supervision, which uses rough yet cost-effective annotations instead of exact (i.e., full) but expensive annotations. We introduce a novel AL framework, Instance-wise Supervision-Level Optimization (ISO), which not only selects the instances to annotate but also determines their optimal annotation level within a fixed annotation budget. Its optimization criterion leverages the value-to-cost ratio (VCR) of each instance while ensuring diversity among the selected instances. In classification experiments, ISO consistently outperforms traditional AL methods and surpasses a state-of-the-art AL approach that combines full and weak supervision, achieving higher accuracy at a lower overall cost. This code is available at https://github.com/matsuo-shinnosuke/ISOAL.
Autoregressive models have emerged as a powerful framework for modeling exchangeable sequences - i.i.d. observations when conditioned on some latent factor - enabling direct modeling of uncertainty from missing data (rather than a latent). Motivated by the critical role posterior inference plays as a subroutine in decision-making (e.g., active learning, bandits), we study the inferential and architectural inductive biases that are most effective for exchangeable sequence modeling. For the inference stage, we highlight a fundamental limitation of the prevalent single-step generation approach: inability to distinguish between epistemic and aleatoric uncertainty. Instead, a long line of works in Bayesian statistics advocates for multi-step autoregressive generation; we demonstrate this "correct approach" enables superior uncertainty quantification that translates into better performance on downstream decision-making tasks. This naturally leads to the next question: which architectures are best suited for multi-step inference? We identify a subtle yet important gap between recently proposed Transformer architectures for exchangeable sequences (Muller et al., 2022; Nguyen & Grover, 2022; Ye & Namkoong, 2024), and prove that they in fact cannot guarantee exchangeability despite introducing significant computational overhead. We illustrate our findings using controlled synthetic settings, demonstrating how custom architectures can significantly underperform standard causal masks, underscoring the need for new architectural innovations.
With the rise of large language models, neural text summarization has advanced significantly in recent years. However, even state-of-the-art models continue to rely heavily on high-quality human-annotated data for training and evaluation. Active learning is frequently used as an effective way to collect such datasets, especially when annotation resources are scarce. Active learning methods typically prioritize either uncertainty or diversity but have shown limited effectiveness in summarization, often being outperformed by random sampling. We present Diversity and Uncertainty Active Learning (DUAL), a novel algorithm that combines uncertainty and diversity to iteratively select and annotate samples that are both representative of the data distribution and challenging for the current model. DUAL addresses the selection of noisy samples in uncertainty-based methods and the limited exploration scope of diversity-based methods. Through extensive experiments with different summarization models and benchmark datasets, we demonstrate that DUAL consistently matches or outperforms the best performing strategies. Using visualizations and quantitative metrics, we provide valuable insights into the effectiveness and robustness of different active learning strategies, in an attempt to understand why these strategies haven't performed consistently in text summarization. Finally, we show that DUAL strikes a good balance between diversity and robustness.
Active learning (AL), which iteratively queries the most informative examples from a large pool of unlabeled candidates for model training, faces significant challenges in the presence of open-set classes. Existing methods either prioritize query examples likely to belong to known classes, indicating low epistemic uncertainty (EU), or focus on querying those with highly uncertain predictions, reflecting high aleatoric uncertainty (AU). However, they both yield suboptimal performance, as low EU corresponds to limited useful information, and closed-set AU metrics for unknown class examples are less meaningful. In this paper, we propose an Energy-based Active Open-set Annotation (EAOA) framework, which effectively integrates EU and AU to achieve superior performance. EAOA features a $(C+1)$-class detector and a target classifier, incorporating an energy-based EU measure and a margin-based energy loss designed for the detector, alongside an energy-based AU measure for the target classifier. Another crucial component is the target-driven adaptive sampling strategy. It first forms a smaller candidate set with low EU scores to ensure closed-set properties, making AU metrics meaningful. Subsequently, examples with high AU scores are queried to form the final query set, with the candidate set size adjusted adaptively. Extensive experiments show that EAOA achieves state-of-the-art performance while maintaining high query precision and low training overhead. The code is available at https://github.com/chenchenzong/EAOA.
Adversarial approaches, which intentionally challenge machine learning models by generating difficult examples, are increasingly being adopted to improve machine learning interatomic potentials (MLIPs). While already providing great practical value, little is known about the actual prediction errors of MLIPs on adversarial structures and whether these errors can be controlled. We propose the Calibrated Adversarial Geometry Optimization (CAGO) algorithm to discover adversarial structures with user-assigned errors. Through uncertainty calibration, the estimated uncertainty of MLIPs is unified with real errors. By performing geometry optimization for calibrated uncertainty, we reach adversarial structures with the user-assigned target MLIP prediction error. Integrating with active learning pipelines, we benchmark CAGO, demonstrating stable MLIPs that systematically converge structural, dynamical, and thermodynamical properties for liquid water and water adsorption in a metal-organic framework within only hundreds of training structures, where previously many thousands were typically required.
Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic $\pi$-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million $\pi$-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).
To generate accurate and reliable predictions, modern AI systems need to combine data from multiple modalities, such as text, images, audio, spreadsheets, and time series. Multi-modal data introduces new opportunities and challenges for disentangling uncertainty: it is commonly assumed in the machine learning community that epistemic uncertainty can be reduced by collecting more data, while aleatoric uncertainty is irreducible. However, this assumption is challenged in modern AI systems when information is obtained from different modalities. This paper introduces an innovative data acquisition framework where uncertainty disentanglement leads to actionable decisions, allowing sampling in two directions: sample size and data modality. The main hypothesis is that aleatoric uncertainty decreases as the number of modalities increases, while epistemic uncertainty decreases by collecting more observations. We provide proof-of-concept implementations on two multi-modal datasets to showcase our data acquisition framework, which combines ideas from active learning, active feature acquisition and uncertainty quantification.
Deep Learning for medical imaging faces challenges in adapting and generalizing to new contexts. Additionally, it often lacks sufficient labeled data for specific tasks requiring significant annotation effort. Continual Learning (CL) tackles adaptability and generalizability by enabling lifelong learning from a data stream while mitigating forgetting of previously learned knowledge. Active Learning (AL) reduces the number of required annotations for effective training. This work explores both approaches (CAL) to develop a novel framework for robust medical image analysis. Based on the automatic recognition of shifts in image characteristics, Replay-Base Architecture for Context Adaptation (RBACA) employs a CL rehearsal method to continually learn from diverse contexts, and an AL component to select the most informative instances for annotation. A novel approach to evaluate CAL methods is established using a defined metric denominated IL-Score, which allows for the simultaneous assessment of transfer learning, forgetting, and final model performance. We show that RBACA works in domain and class-incremental learning scenarios, by assessing its IL-Score on the segmentation and diagnosis of cardiac images. The results show that RBACA outperforms a baseline framework without CAL, and a state-of-the-art CAL method across various memory sizes and annotation budgets. Our code is available in https://github.com/RuiDaniel/RBACA .
Active Learning (AL) for regression has been systematically under-researched due to the increased difficulty of measuring uncertainty in regression models. Since normalizing flows offer a full predictive distribution instead of a point forecast, they facilitate direct usage of known heuristics for AL like Entropy or Least-Confident sampling. However, we show that most of these heuristics do not work well for normalizing flows in pool-based AL and we need more sophisticated algorithms to distinguish between aleatoric and epistemic uncertainty. In this work we propose BALSA, an adaptation of the BALD algorithm, tailored for regression with normalizing flows. With this work we extend current research on uncertainty quantification with normalizing flows \cite{berry2023normalizing, berry2023escaping} to real world data and pool-based AL with multiple acquisition functions and query sizes. We report SOTA results for BALSA across 4 different datasets and 2 different architectures.
Most autonomous driving (AD) datasets incur substantial costs for collection and labeling, inevitably yielding a plethora of low-quality and redundant data instances, thereby compromising performance and efficiency. Many applications in AD systems necessitate high-quality training datasets using both existing datasets and newly collected data. In this paper, we propose a traffic scene joint active learning (TSceneJAL) framework that can efficiently sample the balanced, diverse, and complex traffic scenes from both labeled and unlabeled data. The novelty of this framework is threefold: 1) a scene sampling scheme based on a category entropy, to identify scenes containing multiple object classes, thus mitigating class imbalance for the active learner; 2) a similarity sampling scheme, estimated through the directed graph representation and a marginalize kernel algorithm, to pick sparse and diverse scenes; 3) an uncertainty sampling scheme, predicted by a mixture density network, to select instances with the most unclear or complex regression outcomes for the learner. Finally, the integration of these three schemes in a joint selection strategy yields an optimal and valuable subdataset. Experiments on the KITTI, Lyft, nuScenes and SUScape datasets demonstrate that our approach outperforms existing state-of-the-art methods on 3D object detection tasks with up to 12% improvements.
In causal inference, randomized experiment is a de facto method to overcome various theoretical issues in observational study. However, the experimental design requires expensive costs, so an efficient experimental design is necessary. We propose ABC3, a Bayesian active learning policy for causal inference. We show a policy minimizing an estimation error on conditional average treatment effect is equivalent to minimizing an integrated posterior variance, similar to Cohn criteria \citep{cohn1994active}. We theoretically prove ABC3 also minimizes an imbalance between the treatment and control groups and the type 1 error probability. Imbalance-minimizing characteristic is especially notable as several works have emphasized the importance of achieving balance. Through extensive experiments on real-world data sets, ABC3 achieves the highest efficiency, while empirically showing the theoretical results hold.
Recently, single-frame infrared small target (SIRST) detection with single point supervision has drawn wide-spread attention. However, the latest label evolution with single point supervision (LESPS) framework suffers from instability, excessive label evolution, and difficulty in exerting embedded network performance. Therefore, we construct a Progressive Active Learning (PAL) framework. Specifically, inspired by organisms gradually adapting to their environment and continuously accumulating knowledge, we propose an innovative progressive active learning idea, which emphasizes that the network progressively and actively recognizes and learns more hard samples to achieve continuous performance enhancement. Based on this, on the one hand, we propose a model pre-start concept, which focuses on selecting a portion of easy samples and can help models have basic task-specific learning capabilities. On the other hand, we propose a refined dual-update strategy, which can promote reasonable learning of harder samples and continuous refinement of pseudo-labels. In addition, to alleviate the risk of excessive label evolution, a decay factor is reasonably introduced, which helps to achieve a dynamic balance between the expansion and contraction of target annotations. Extensive experiments show that convolutional neural networks (CNNs) equipped with our PAL framework have achieved state-of-the-art (SOTA) results on multiple public datasets. Furthermore, our PAL framework can build a efficient and stable bridge between full supervision and point supervision tasks. Our code are available at https://github.com/YuChuang1205/PAL.
Computer simulations have long presented the exciting possibility of scientific insight into complex real-world processes. Despite the power of modern computing, however, it remains challenging to systematically perform inference under simulation models. This has led to the rise of simulation-based inference (SBI), a class of machine learning-enabled techniques for approaching inverse problems with stochastic simulators. Many such methods, however, require large numbers of simulation samples and face difficulty scaling to high-dimensional settings, often making inference prohibitive under resource-intensive simulators. To mitigate these drawbacks, we introduce active sequential neural posterior estimation (ASNPE). ASNPE brings an active learning scheme into the inference loop to estimate the utility of simulation parameter candidates to the underlying probabilistic model. The proposed acquisition scheme is easily integrated into existing posterior estimation pipelines, allowing for improved sample efficiency with low computational overhead. We further demonstrate the effectiveness of the proposed method in the travel demand calibration setting, a high-dimensional inverse problem commonly requiring computationally expensive traffic simulators. Our method outperforms well-tuned benchmarks and state-of-the-art posterior estimation methods on a large-scale real-world traffic network, as well as demonstrates a performance advantage over non-active counterparts on a suite of SBI benchmark environments.
Vision-language models (VLMs), such as CLIP and SigLIP, have found remarkable success in classification, retrieval, and generative tasks. For this, VLMs deterministically map images and text descriptions to a joint latent space in which their similarity is assessed using the cosine similarity. However, a deterministic mapping of inputs fails to capture uncertainties over concepts arising from domain shifts when used in downstream tasks. In this work, we propose post-hoc uncertainty estimation in VLMs that does not require additional training. Our method leverages a Bayesian posterior approximation over the last layers in VLMs and analytically quantifies uncertainties over cosine similarities. We demonstrate its effectiveness for uncertainty quantification and support set selection in active learning. Compared to baselines, we obtain improved and well-calibrated predictive uncertainties, interpretable uncertainty estimates, and sample-efficient active learning. Our results show promise for safety-critical applications of large-scale models.