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 acquisition strategy




WaveFuse-AL: Cyclical and Performance-Adaptive Multi-Strategy Active Learning for Medical Images

Thakur, Nishchala, Kochhar, Swati, Bathula, Deepti R., Gupta, Sukrit

arXiv.org Artificial Intelligence

Active learning reduces annotation costs in medical imaging by strategically selecting the most informative samples for labeling. However, individual acquisition strategies often exhibit inconsistent behavior across different stages of the active learning cycle. We propose Cyclical and Performance-Adaptive Multi-Strategy Active Learning (WaveFuse-AL), a novel framework that adaptively fuses multiple established acquisition strategies-BALD, BADGE, Entropy, and CoreSet throughout the learning process. WaveFuse-AL integrates cyclical (sinusoidal) temporal priors with performance-driven adaptation to dynamically adjust strategy importance over time. We evaluate WaveFuse-AL on three medical imaging benchmarks: APTOS-2019 (multi-class classification), RSNA Pneumonia Detection (binary classification), and ISIC-2018 (skin lesion segmentation). Experimental results demonstrate that WaveFuse-AL consistently outperforms both single-strategy and alternating-strategy baselines, achieving statistically significant performance improvements (on ten out of twelve metric measurements) while maximizing the utility of limited annotation budgets.


Active Learning with Task-Driven Representations for Messy Pools

Ashouritaklimi, Kianoosh, Rainforth, Tom

arXiv.org Artificial Intelligence

Active learning has the potential to be especially useful for messy, uncurated pools where datapoints vary in relevance to the target task. However, state-of-the-art approaches to this problem currently rely on using fixed, unsupervised representations of the pool, focusing on modifying the acquisition function instead. We show that this model setup can undermine their effectiveness at dealing with messy pools, as such representations can fail to capture important information relevant to the task. To address this, we propose using task-driven representations that are periodically updated during the active learning process using the previously collected labels. We introduce two specific strategies for learning these representations, one based on directly learning semi-supervised representations and the other based on supervised fine-tuning of an initial unsupervised representation. We find that both significantly improve empirical performance over using unsupervised or pretrained representations.


Appendix Active Surrogate Estimators: An Active Learning Approach to Label-Efficient Model Evaluation A Code

Neural Information Processing Systems

In Figure 2, we examine the probability of acquiring a '7' as a function of the number of acquired We see that XWED initially focuses on 7s but then diversifies. The XWED behavior is preferable: we are initially unsure about the loss of these points, but once the loss is well characterized for the 7s we should explore other areas as well. B.2 Constant π Fails for Distribution Shift. Figure B.1 (a) shows that, for LURE suffered high variance in Figure 3. In Figure B.1 (b), we observe that ASE continues to Figure B.2 demonstrates that ASEs continue to outperform all other baselines for the task of This result highlights the importance of the adaptive nature of both ASE-and LUREbased active testing. Figure B.2: V ariant of the experiments of 7.3 where we estimate the accuracy of the main model. We here investigate a variation of the experiments in 7.3: reducing the size of the training set to Despite this, Figure B.3 demonstrates that ASEs continue to outperform all baselines.




Interpretable Reward Modeling with Active Concept Bottlenecks

Laguna, Sonia, Kobalczyk, Katarzyna, Vogt, Julia E., Van der Schaar, Mihaela

arXiv.org Artificial Intelligence

We introduce Concept Bottleneck Reward Models (CB-RM), a reward modeling framework that enables interpretable preference learning through selective concept annotation. Unlike standard RLHF methods that rely on opaque reward functions, CB-RM decomposes reward prediction into human-interpretable concepts. To make this framework efficient in low-supervision settings, we formalize an active learning strategy that dynamically acquires the most informative concept labels. We propose an acquisition function based on Expected Information Gain and show that it significantly accelerates concept learning without compromising preference accuracy. Evaluated on the UltraFeedback dataset, our method outperforms baselines in interpretability and sample efficiency, marking a step towards more transparent, auditable, and human-aligned reward models.


Bayesian Optimization for Molecules Should Be Pareto-Aware

Yong, Anabel, Tripp, Austin, Hosseini-Gerami, Layla, Paige, Brooks

arXiv.org Machine Learning

Multi-objective Bayesian optimization (MOBO) provides a principled framework for navigating trade-offs in molecular design. However, its empirical advantages over scalarized alternatives remain underexplored. We benchmark a simple Pareto-based MOBO strategy -- Expected Hypervolume Improvement (EHVI) -- against a simple fixed-weight scalarized baseline using Expected Improvement (EI), under a tightly controlled setup with identical Gaussian Process surrogates and molecular representations. Across three molecular optimization tasks, EHVI consistently outperforms scalarized EI in terms of Pareto front coverage, convergence speed, and chemical diversity. While scalarization encompasses flexible variants -- including random or adaptive schemes -- our results show that even strong deterministic instantiations can underperform in low-data regimes. These findings offer concrete evidence for the practical advantages of Pareto-aware acquisition in de novo molecular optimization, especially when evaluation budgets are limited and trade-offs are nontrivial.


One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions

Schmid, Stefan P., Rajaonson, Ella Miray, Ser, Cher Tian, Haddadnia, Mohammad, Leong, Shi Xuan, Aspuru-Guzik, Alán, Kristiadi, Agustinus, Jorner, Kjell, Strieth-Kalthoff, Felix

arXiv.org Artificial Intelligence

General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical impact since those general parameters can be transferred to related tasks without the need for laborious and time-intensive re-optimization. While Bayesian optimization (BO) is widely applied to find optimal parameter sets for specific tasks, it has remained underused in experiment planning towards such general optima. In this work, we consider the real-world problem of condition optimization for chemical reactions to study how performing generality-oriented BO can accelerate the identification of general optima, and whether these optima also translate to unseen examples. This is achieved through a careful formulation of the problem as an optimization over curried functions, as well as systematic evaluations of generality-oriented strategies for optimization tasks on real-world experimental data. We find that for generality-oriented optimization, simple myopic optimization strategies that decouple parameter and task selection perform comparably to more complex ones, and that effective optimization is merely determined by an effective exploration of both parameter and task space.