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.
Direct preference optimization (DPO) is a form of reinforcement learning from human feedback (RLHF) where the policy is learned directly from preferential feedback. Although many models of human preferences exist, the critical task of selecting the most informative feedback for training them is under-explored. We propose an active learning framework for DPO, which can be applied to collect human feedback online or to choose the most informative subset of already collected feedback offline. We propose efficient algorithms for both settings. The key idea is to linearize the DPO objective at the last layer of the neural network representation of the optimized policy and then compute the D-optimal design to collect preferential feedback. We prove that the errors in our DPO logit estimates diminish with more feedback. We show the effectiveness of our algorithms empirically in the setting that matches our theory and also on large language models.
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.
Building generalist models has recently demonstrated remarkable capabilities in diverse scientific domains. Within the realm of molecular learning, several studies have explored unifying diverse tasks across diverse domains. However, negative conflicts and interference between molecules and knowledge from different domain may have a worse impact in threefold. First, conflicting molecular representations can lead to optimization difficulties for the models. Second, mixing and scaling up training data across diverse tasks is inherently challenging. Third, the computational cost of refined pretraining is prohibitively high. To address these limitations, this paper presents Omni-Mol, a scalable and unified LLM-based framework for direct instruction tuning. Omni-Mol builds on three key components to tackles conflicts: (1) a unified encoding mechanism for any task input; (2) an active-learning-driven data selection strategy that significantly reduces dataset size; (3) a novel design of the adaptive gradient stabilization module and anchor-and-reconcile MoE framework that ensures stable convergence. Experimentally, Omni-Mol achieves state-of-the-art performance across 15 molecular tasks, demonstrates the presence of scaling laws in the molecular domain, and is supported by extensive ablation studies and analyses validating the effectiveness of its design. The dataset, code and weights of the powerful AI-driven chemistry generalist are open-sourced.
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.
Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted properties, and foundation atomic models (FAMs), which capture interatomic interactions across the periodic table, has significantly improved inverse materials design. However, an efficient integration of these two approaches remains an open challenge. Here, we present an active learning framework that combines crystal generation models and foundation atomic models to enhance the accuracy and efficiency of inverse design. As a case study, we employ Con-CDVAE to generate candidate crystal structures and MACE-MP-0 FAM as one of the high-throughput screeners for bulk modulus evaluation. Through iterative active learning, we demonstrate that Con-CDVAE progressively improves its accuracy in generating crystals with target properties, highlighting the effectiveness of a property-driven fine-tuning process. Our framework is general to accommodate different crystal generation and foundation atomic models, and establishes a scalable approach for AI-driven materials discovery. By bridging generative modeling with atomic-scale simulations, this work paves the way for more accurate and efficient inverse materials design.
In machine learning, classification is usually seen as a function approximation problem, where the goal is to learn a function that maps input features to class labels. In this paper, we propose a novel clustering and classification framework inspired by the principles of signal separation. This approach enables efficient identification of class supports, even in the presence of overlapping distributions. We validate our method on real-world hyperspectral datasets Salinas and Indian Pines. The experimental results demonstrate that our method is competitive with the state of the art active learning algorithms by using a very small subset of data set as training points.
Machine learning-based classifiers have been used for text classification, such as sentiment analysis, news classification, and toxic comment classification. However, supervised machine learning models often require large amounts of labeled data for training, and manual annotation is both labor-intensive and requires domain-specific knowledge, leading to relatively high annotation costs. To address this issue, we propose an approach that integrates large language models (LLMs) into an active learning framework, achieving high cross-task text classification performance without the need for any manually labeled data. Furthermore, compared to directly applying GPT for classification tasks, our approach retains over 93% of its classification performance while requiring only approximately 6% of the computational time and monetary cost, effectively balancing performance and resource efficiency. These findings provide new insights into the efficient utilization of LLMs and active learning algorithms in text classification tasks, paving the way for their broader application.
Gaussian process regression (GPR) or kernel ridge regression is a widely used and powerful tool for nonlinear prediction. Therefore, active learning (AL) for GPR, which actively collects data labels to achieve an accurate prediction with fewer data labels, is an important problem. However, existing AL methods do not theoretically guarantee prediction accuracy for target distribution. Furthermore, as discussed in the distributionally robust learning literature, specifying the target distribution is often difficult. Thus, this paper proposes two AL methods that effectively reduce the worst-case expected error for GPR, which is the worst-case expectation in target distribution candidates. We show an upper bound of the worst-case expected squared error, which suggests that the error will be arbitrarily small by a finite number of data labels under mild conditions. Finally, we demonstrate the effectiveness of the proposed methods through synthetic and real-world datasets.
Large language models (LLMs) provide a promising way for accurate session-based recommendation (SBR), but they demand substantial computational time and memory. Knowledge distillation (KD)-based methods can alleviate these issues by transferring the knowledge to a small student, which trains a student based on the predictions of a cumbersome teacher. However, these methods encounter difficulties for \textit{LLM-based KD in SBR}. 1) It is expensive to make LLMs predict for all instances in KD. 2) LLMs may make ineffective predictions for some instances in KD, e.g., incorrect predictions for hard instances or similar predictions as existing recommenders for easy instances. In this paper, we propose an active LLM-based KD method in SBR, contributing to sustainable AI. To efficiently distill knowledge from LLMs with limited cost, we propose to extract a small proportion of instances predicted by LLMs. Meanwhile, for a more effective distillation, we propose an active learning strategy to extract instances that are as effective as possible for KD from a theoretical view. Specifically, we first formulate gains based on potential effects (e.g., effective, similar, and incorrect predictions by LLMs) and difficulties (e.g., easy or hard to fit) of instances for KD. Then, we propose to maximize the minimal gains of distillation to find the optimal selection policy for active learning, which can largely avoid extracting ineffective instances in KD. Experiments on real-world datasets show that our method significantly outperforms state-of-the-art methods for SBR.
Inverse design in science and engineering involves determining optimal design parameters that achieve desired performance outcomes, a process often hindered by the complexity and high dimensionality of design spaces, leading to significant computational costs. To tackle this challenge, we propose a novel hybrid approach that combines active learning with Tandem Neural Networks to enhance the efficiency and effectiveness of solving inverse design problems. Active learning allows to selectively sample the most informative data points, reducing the required dataset size without compromising accuracy. We investigate this approach using three benchmark problems: airfoil inverse design, photonic surface inverse design, and scalar boundary condition reconstruction in diffusion partial differential equations. We demonstrate that integrating active learning with Tandem Neural Networks outperforms standard approaches across the benchmark suite, achieving better accuracy with fewer training samples.
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).
Active Learning (AL) has been a powerful paradigm for improving model efficiency and performance by selecting the most informative data points for labeling and training. In recent active learning frameworks, Large Language Models (LLMs) have been employed not only for selection but also for generating entirely new data instances and providing more cost-effective annotations. Motivated by the increasing importance of high-quality data and efficient model training in the era of LLMs, we present a comprehensive survey on LLM-based Active Learning. We introduce an intuitive taxonomy that categorizes these techniques and discuss the transformative roles LLMs can play in the active learning loop. We further examine the impact of AL on LLM learning paradigms and its applications across various domains. Finally, we identify open challenges and propose future research directions. This survey aims to serve as an up-to-date resource for researchers and practitioners seeking to gain an intuitive understanding of LLM-based AL techniques and deploy them to new applications.
Alloy design can be framed as a constraint-satisfaction problem. Building on previous methodologies, we propose equipping Gaussian Process Classifiers (GPCs) with physics-informed prior mean functions to model the boundaries of feasible design spaces. Through three case studies, we highlight the utility of informative priors for handling constraints on continuous and categorical properties. (1) Phase Stability: By incorporating CALPHAD predictions as priors for solid-solution phase stability, we enhance model validation using a publicly available XRD dataset. (2) Phase Stability Prediction Refinement: We demonstrate an in silico active learning approach to efficiently correct phase diagrams. (3) Continuous Property Thresholds: By embedding priors into continuous property models, we accelerate the discovery of alloys meeting specific property thresholds via active learning. In each case, integrating physics-based insights into the classification framework substantially improved model performance, demonstrating an efficient strategy for constraint-aware alloy design.
The emergence of generative AI, particularly large language models (LLMs), has opened the door for student-centered and active learning methods like project-based learning (PBL). However, PBL poses practical implementation challenges for educators around project design and management, assessment, and balancing student guidance with student autonomy. The following research documents a co-design process with interdisciplinary K-12 teachers to explore and address the current PBL challenges they face. Through teacher-driven interviews, collaborative workshops, and iterative design of wireframes, we gathered evidence for ways LLMs can support teachers in implementing high-quality PBL pedagogy by automating routine tasks and enhancing personalized learning. Teachers in the study advocated for supporting their professional growth and augmenting their current roles without replacing them. They also identified affordances and challenges around classroom integration, including resource requirements and constraints, ethical concerns, and potential immediate and long-term impacts. Drawing on these, we propose design guidelines for future deployment of LLM tools in PBL.
Across many domains of science, stochastic models are an essential tool to understand the mechanisms underlying empirically observed data. Models can be of different levels of detail and accuracy, with models of high-fidelity (i.e., high accuracy) to the phenomena under study being often preferable. However, inferring parameters of high-fidelity models via simulation-based inference is challenging, especially when the simulator is computationally expensive. We introduce MF-NPE, a multifidelity approach to neural posterior estimation that leverages inexpensive low-fidelity simulations to infer parameters of high-fidelity simulators within a limited simulation budget. MF-NPE performs neural posterior estimation with limited high-fidelity resources by virtue of transfer learning, with the ability to prioritize individual observations using active learning. On one statistical task with analytical ground-truth and two real-world tasks, MF-NPE shows comparable performance to current approaches while requiring up to two orders of magnitude fewer high-fidelity simulations. Overall, MF-NPE opens new opportunities to perform efficient Bayesian inference on computationally expensive simulators.
Retrieval-augmented generation (RAG) is a key technique for leveraging external knowledge and reducing hallucinations in large language models (LLMs). However, RAG still struggles to fully prevent hallucinated responses. To address this, it is essential to identify samples prone to hallucination or guide LLMs toward correct responses, which experts then annotate to develop high-quality datasets for refining LLMs. However, the growing scarcity of such datasets makes their creation challenging. This paper proposes using the vast amount of conversations from widespread LLM usage to build these datasets, training LLMs to avoid hallucination-prone questions while accurately responding to manageable ones. Given the impracticality of expert-annotating all conversation records, the paper introduces AL4RAG, which uses active learning to select the most suitable conversation samples for annotation, optimizing performance within an annotation budget. Additionally, recognizing that traditional active learning methods are not fully compatible with RAG due to unsuitable distance metrics, we develop a novel sample distance measurement for RAG active learning. Extensive experiments show that our method consistently outperforms baselines across multiple metrics.
As artificial intelligence (AI) technologies begin to permeate diverse fields-from healthcare to education-consumers, researchers and policymakers are increasingly raising concerns about whether and how AI is regulated. It is therefore reasonable to anticipate that alignment with principles of 'ethical' or 'responsible' AI, as well as compliance with law and policy, will form an increasingly important part of AI development. Yet, for the most part, the conventional computer science curriculum is ill-equipped to prepare students for these challenges. To this end, we seek to explore how new educational content related to AI ethics and AI policy can be integrated into both ethics- and technical-focused courses. This paper describes a two-lecture 'AI policy module' that was piloted in a graduate-level introductory machine learning course in 2024. The module, which includes an in-class active learning game, is evaluated using data from student surveys before and after the lectures, and pedagogical motivations and considerations are discussed. We find that the module is successful in engaging otherwise technically-oriented students on the topic of AI policy, increasing student awareness of the social impacts of a variety of AI technologies and developing student interest in the field of AI regulation.
Physics-Informed Neural Networks (PINNs) have emerged as a powerful framework for solving partial differential equations (PDEs) by embedding physical laws into neural network training. However, traditional PINN models are typically designed for single PDEs, limiting their generalizability across different physical systems. In this work, we explore the potential of a foundation PINN model capable of solving multiple PDEs within a unified architecture. We investigate the efficacy of a single PINN framework trained on four distinct PDEs-the Simple Harmonic Oscillator (SHO), the 1D Heat Equation, the 1D Wave Equation, and the 2D Laplace Equation, demonstrating its ability to learn diverse physical dynamics. To enhance sample efficiency, we incorporate Active Learning (AL) using Monte Carlo (MC) Dropout-based uncertainty estimation, selecting the most informative training samples iteratively. We evaluate different active learning strategies, comparing models trained on 10%, 20%, 30%, 40%, and 50% of the full dataset, and analyze their impact on solution accuracy. Our results indicate that targeted uncertainty sampling significantly improves performance with fewer training samples, leading to efficient learning across multiple PDEs. This work highlights the feasibility of a generalizable PINN-based foundation model, capable of adapting to different physics-based problems without redesigning network architectures. Our findings suggest that multi-PDE PINNs with active learning can serve as an effective approach for reducing computational costs while maintaining high accuracy in physics-based deep learning applications.