Exploring molecular spaces is crucial for advancing our understanding of chemical properties and reactions, leading to groundbreaking innovations in materials science, medicine, and energy. This paper explores an approach for active learning in molecular discovery using Deep Kernel Learning (DKL), a novel approach surpassing the limits of classical Variational Autoencoders (VAEs). Employing the QM9 dataset, we contrast DKL with traditional VAEs, which analyze molecular structures based on similarity, revealing limitations due to sparse regularities in latent spaces. DKL, however, offers a more holistic perspective by correlating structure with properties, creating latent spaces that prioritize molecular functionality. This is achieved by recalculating embedding vectors iteratively, aligning with the experimental availability of target properties. The resulting latent spaces are not only better organized but also exhibit unique characteristics such as concentrated maxima representing molecular functionalities and a correlation between predictive uncertainty and error. Additionally, the formation of exclusion regions around certain compounds indicates unexplored areas with potential for groundbreaking functionalities. This study underscores DKL's potential in molecular research, offering new avenues for understanding and discovering molecular functionalities beyond classical VAE limitations.
Though Large Language Models (LLMs) have demonstrated the powerful capabilities of few-shot learning through prompting methods, supervised training is still necessary for complex reasoning tasks. Because of their extensive parameters and memory consumption, both Parameter-Efficient Fine-Tuning (PEFT) methods and Memory-Efficient Fine-Tuning methods have been proposed for LLMs. Nevertheless, the issue of large annotated data consumption, the aim of Data-Efficient Fine-Tuning, remains unexplored. One obvious way is to combine the PEFT method with active learning. However, the experimental results show that such a combination is not trivial and yields inferior results. Through probe experiments, such observation might be explained by two main reasons: uncertainty gap and poor model calibration. Therefore, in this paper, we propose a novel approach to effectively integrate uncertainty-based active learning and LoRA. Specifically, for the uncertainty gap, we introduce a dynamic uncertainty measurement that combines the uncertainty of the base model and the uncertainty of the full model during the iteration of active learning. For poor model calibration, we incorporate the regularization method during LoRA training to keep the model from being over-confident, and the Monte-Carlo dropout mechanism is employed to enhance the uncertainty estimation. Experimental results show that the proposed approach outperforms existing baseline models on three complex reasoning tasks.
Fine-tuning the pre-trained model with active learning holds promise for reducing annotation costs. However, this combination introduces significant computational costs, particularly with the growing scale of pre-trained models. Recent research has proposed proxy-based active learning, which pre-computes features to reduce computational costs. Yet, this approach often incurs a significant loss in active learning performance, sometimes outweighing the computational cost savings. This paper demonstrates that not all sample selection differences result in performance degradation. Furthermore, we show that suitable training methods can mitigate the decline of active learning performance caused by certain selection discrepancies. Building upon detailed analysis, we propose a novel method, aligned selection via proxy, which improves proxy-based active learning performance by updating pre-computed features and selecting a proper training method. Extensive experiments validate that our method improves the total cost of efficient active learning while maintaining computational efficiency. The code is available at \url{https://github.com/ZiTingW/asvp}.
We present a simulation of various active learning strategies for the discovery of polymer solar cell donor/acceptor pairs using data extracted from the literature spanning $\sim$20 years by a natural language processing pipeline. While data-driven methods have been well established to discover novel materials faster than Edisonian trial-and-error approaches, their benefits have not been quantified for material discovery problems that can take decades. Our approach demonstrates a potential reduction in discovery time by approximately 75 %, equivalent to a 15 year acceleration in material innovation. Our pipeline enables us to extract data from greater than 3300 papers which is $\sim$5 times larger and therefore more diverse than similar data sets reported by others. We also trained machine learning models to predict the power conversion efficiency and used our model to identify promising donor-acceptor combinations that are as yet unreported. We thus demonstrate a pipeline that goes from published literature to extracted material property data which in turn is used to obtain data-driven insights. Our insights include active learning strategies that can be used to train strong predictive models of material properties or be robust to the initial material system used. This work provides a valuable framework for data-driven research in materials science.
The lack of object-level annotations poses a significant challenge for object detection in remote sensing images (RSIs). To address this issue, active learning (AL) and semi-supervised learning (SSL) techniques have been proposed to enhance the quality and quantity of annotations. AL focuses on selecting the most informative samples for annotation, while SSL leverages the knowledge from unlabeled samples. In this letter, we propose a novel AL method to boost semi-supervised object detection (SSOD) for remote sensing images with a teacher student network, called SSOD-AT. The proposed method incorporates an RoI comparison module (RoICM) to generate high-confidence pseudo-labels for regions of interest (RoIs). Meanwhile, the RoICM is utilized to identify the top-K uncertain images. To reduce redundancy in the top-K uncertain images for human labeling, a diversity criterion is introduced based on object-level prototypes of different categories using both labeled and pseudo-labeled images. Extensive experiments on DOTA and DIOR, two popular datasets, demonstrate that our proposed method outperforms state-of-the-art methods for object detection in RSIs. Compared with the best performance in the SOTA methods, the proposed method achieves 1 percent improvement in most cases in the whole AL.
The efficient collection of samples is an important factor in outdoor information gathering applications on account of high sampling costs such as time, energy, and potential destruction to the environment. Utilization of available a-priori data can be a powerful tool for increasing efficiency. However, the relationships of this data with the quantity of interest are often not known ahead of time, limiting the ability to leverage this knowledge for improved planning efficiency. To this end, this work combines transfer learning and active learning through a Multi-Task Gaussian Process and an information-based objective function. Through this combination it can explore the space of hypothetical inter-quantity relationships and evaluate these hypotheses in real-time, allowing this new knowledge to be immediately exploited for future plans. The performance of the proposed method is evaluated against synthetic data and is shown to evaluate multiple hypotheses correctly. Its effectiveness is also demonstrated on real datasets. The technique is able to identify and leverage hypotheses which show a medium or strong correlation to reduce prediction error by a factor of 1.4--3.4 within the first 7 samples, and poor hypotheses are quickly identified and rejected eventually having no adverse effect.
Active learning of physical systems must commonly respect practical safety constraints, which restricts the exploration of the design space. Gaussian Processes (GPs) and their calibrated uncertainty estimations are widely used for this purpose. In many technical applications the design space is explored via continuous trajectories, along which the safety needs to be assessed. This is particularly challenging for strict safety requirements in GP methods, as it employs computationally expensive Monte-Carlo sampling of high quantiles. We address these challenges by providing provable safety bounds based on the adaptively sampled median of the supremum of the posterior GP. Our method significantly reduces the number of samples required for estimating high safety probabilities, resulting in faster evaluation without sacrificing accuracy and exploration speed. The effectiveness of our safe active learning approach is demonstrated through extensive simulations and validated using a real-world engine example.
The dynamic competition between radar and jammer systems presents a significant challenge for modern Electronic Warfare (EW), as current active learning approaches still lack sample efficiency and fail to exploit jammer's characteristics. In this paper, the competition between a frequency agile radar and a Digital Radio Frequency Memory (DRFM)-based intelligent jammer is considered. We introduce an Online Convex Optimization (OCO) framework designed to illustrate this adversarial interaction. Notably, traditional OCO algorithms exhibit suboptimal sample efficiency due to the limited information obtained per round. To address the limitations, two refined algorithms are proposed, utilizing unbiased gradient estimators that leverage the unique attributes of the jammer system. Sub-linear theoretical results on both static regret and universal regret are provided, marking a significant improvement in OCO performance. Furthermore, simulation results reveal that the proposed algorithms outperform common OCO baselines, suggesting the potential for effective deployment in real-world scenarios.
Understanding citizens' values in participatory systems is crucial for citizen-centric policy-making. We envision a hybrid participatory system where participants make choices and provide motivations for those choices, and AI agents estimate their value preferences by interacting with them. We focus on situations where a conflict is detected between participants' choices and motivations, and propose methods for estimating value preferences while addressing detected inconsistencies by interacting with the participants. We operationalize the philosophical stance that ``valuing is deliberatively consequential." That is, if a participant's choice is based on a deliberation of value preferences, the value preferences can be observed in the motivation the participant provides for the choice. Thus, we propose and compare value preferences estimation methods that prioritize the values estimated from motivations over the values estimated from choices alone. Then, we introduce a disambiguation strategy that combines Natural Language Processing and Active Learning to address the detected inconsistencies between choices and motivations. We evaluate the proposed methods on a dataset of a large-scale survey on energy transition. The results show that explicitly addressing inconsistencies between choices and motivations improves the estimation of an individual's value preferences. The disambiguation strategy does not show substantial improvements when compared to similar baselines -- however, we discuss how the novelty of the approach can open new research avenues and propose improvements to address the current limitations.
With the AI revolution in place, the trend for building automated systems to support professionals in different domains such as the open source software systems, healthcare systems, banking systems, transportation systems and many others have become increasingly prominent. A crucial requirement in the automation of support tools for such systems is the early identification of named entities, which serves as a foundation for developing specialized functionalities. However, due to the specific nature of each domain, different technical terminologies and specialized languages, expert annotation of available data becomes expensive and challenging. In light of these challenges, this paper proposes a novel named entity recognition (NER) technique specifically tailored for the open-source software systems. Our approach aims to address the scarcity of annotated software data by employing a comprehensive two-step distantly supervised annotation process. This process strategically leverages language heuristics, unique lookup tables, external knowledge sources, and an active learning approach. By harnessing these powerful techniques, we not only enhance model performance but also effectively mitigate the limitations associated with cost and the scarcity of expert annotators. It is noteworthy that our model significantly outperforms the state-of-the-art LLMs by a substantial margin. We also show the effectiveness of NER in the downstream task of relation extraction.
Fine-tuning Large Language Models (LLMs) is now a common approach for text classification in a wide range of applications. When labeled documents are scarce, active learning helps save annotation efforts but requires retraining of massive models on each acquisition iteration. We drastically expedite this process by using pretrained representations of LLMs within the active learning loop and, once the desired amount of labeled data is acquired, fine-tuning that or even a different pretrained LLM on this labeled data to achieve the best performance. As verified on common text classification benchmarks with pretrained BERT and RoBERTa as the backbone, our strategy yields similar performance to fine-tuning all the way through the active learning loop but is orders of magnitude less computationally expensive. The data acquired with our procedure generalizes across pretrained networks, allowing flexibility in choosing the final model or updating it as newer versions get released.
Data generation and labeling are often expensive in robot learning. Preference-based learning is a concept that enables reliable labeling by querying users with preference questions. Active querying methods are commonly employed in preference-based learning to generate more informative data at the expense of parallelization and computation time. In this paper, we develop a set of novel algorithms, batch active preference-based learning methods, that enable efficient learning of reward functions using as few data samples as possible while still having short query generation times and also retaining parallelizability. We introduce a method based on determinantal point processes (DPP) for active batch generation and several heuristic-based alternatives. Finally, we present our experimental results for a variety of robotics tasks in simulation. Our results suggest that our batch active learning algorithm requires only a few queries that are computed in a short amount of time. We showcase one of our algorithms in a study to learn human users' preferences.
We study the question: How can we select the right data for fine-tuning to a specific task? We call this data selection problem active fine-tuning and show that it is an instance of transductive active learning, a novel generalization of classical active learning. We propose ITL, short for information-based transductive learning, an approach which samples adaptively to maximize information gained about the specified task. We are the first to show, under general regularity assumptions, that such decision rules converge uniformly to the smallest possible uncertainty obtainable from the accessible data. We apply ITL to the few-shot fine-tuning of large neural networks and show that fine-tuning with ITL learns the task with significantly fewer examples than the state-of-the-art.
We propose a fast probabilistic framework for identifying differential equations governing the dynamics of observed data. We recast the SINDy method within a Bayesian framework and use Gaussian approximations for the prior and likelihood to speed up computation. The resulting method, Bayesian-SINDy, not only quantifies uncertainty in the parameters estimated but also is more robust when learning the correct model from limited and noisy data. Using both synthetic and real-life examples such as Lynx-Hare population dynamics, we demonstrate the effectiveness of the new framework in learning correct model equations and compare its computational and data efficiency with existing methods. Because Bayesian-SINDy can quickly assimilate data and is robust against noise, it is particularly suitable for biological data and real-time system identification in control. Its probabilistic framework also enables the calculation of information entropy, laying the foundation for an active learning strategy.
One promising approach towards effective robot decision making in complex, long-horizon tasks is to sequence together parameterized skills. We consider a setting where a robot is initially equipped with (1) a library of parameterized skills, (2) an AI planner for sequencing together the skills given a goal, and (3) a very general prior distribution for selecting skill parameters. Once deployed, the robot should rapidly and autonomously learn to improve its performance by specializing its skill parameter selection policy to the particular objects, goals, and constraints in its environment. In this work, we focus on the active learning problem of choosing which skills to practice to maximize expected future task success. We propose that the robot should estimate the competence of each skill, extrapolate the competence (asking: "how much would the competence improve through practice?"), and situate the skill in the task distribution through competence-aware planning. This approach is implemented within a fully autonomous system where the robot repeatedly plans, practices, and learns without any environment resets. Through experiments in simulation, we find that our approach learns effective parameter policies more sample-efficiently than several baselines. Experiments in the real-world demonstrate our approach's ability to handle noise from perception and control and improve the robot's ability to solve two long-horizon mobile-manipulation tasks after a few hours of autonomous practice. Project website: http://ees.csail.mit.edu
Active learning (AL) in open set scenarios presents a novel challenge of identifying the most valuable examples in an unlabeled data pool that comprises data from both known and unknown classes. Traditional methods prioritize selecting informative examples with low confidence, with the risk of mistakenly selecting unknown-class examples with similarly low confidence. Recent methods favor the most probable known-class examples, with the risk of picking simple already mastered examples. In this paper, we attempt to query examples that are both likely from known classes and highly informative, and propose a Bidirectional Uncertainty-based Active Learning (BUAL) framework. Specifically, we achieve this by first pushing the unknown class examples toward regions with high-confidence predictions, i.e., the proposed Random Label Negative Learning method. Then, we propose a Bidirectional Uncertainty sampling strategy by jointly estimating uncertainty posed by both positive and negative learning to perform consistent and stable sampling. BUAL successfully extends existing uncertainty-based AL methods to complex open-set scenarios. Extensive experiments on multiple datasets with varying openness demonstrate that BUAL achieves state-of-the-art performance. The code is available at https://github.com/chenchenzong/BUAL.
Sequential learning methods, such as active learning and Bayesian optimization, aim to select the most informative data for task learning. In many applications, however, data selection is constrained by unknown safety conditions, motivating the development of safe learning approaches. A promising line of safe learning methods uses Gaussian processes to model safety conditions, restricting data selection to areas with high safety confidence. However, these methods are limited to local exploration around an initial seed dataset, as safety confidence centers around observed data points. As a consequence, task exploration is slowed down and safe regions disconnected from the initial seed dataset remain unexplored. In this paper, we propose safe transfer sequential learning to accelerate task learning and to expand the explorable safe region. By leveraging abundant offline data from a related source task, our approach guides exploration in the target task more effectively. We also provide a theoretical analysis to explain why single-task method cannot cope with disconnected regions. Finally, we introduce a computationally efficient approximation of our method that reduces runtime through pre-computations. Our experiments demonstrate that this approach, compared to state-of-the-art methods, learns tasks with lower data consumption and enhances global exploration across multiple disjoint safe regions, while maintaining comparable computational efficiency.
Physics informed neural networks (PINNs) have recently been proposed as surrogate models for solving process optimization problems. However, in an active learning setting collecting enough data for reliably training PINNs poses a challenge. This study proposes a broadly applicable method for incorporating physics information into existing machine learning (ML) models of any type. The proposed method - referred to as PI-CoF for Physics-Informed Correction Factors - introduces additive or multiplicative correction factors for pointwise inference, which are identified by solving a regularized unconstrained optimization problem for reconciliation of physics information and ML model predictions. When ML models are used in an optimization context, using the proposed approach translates into a bilevel optimization problem, where the reconciliation problem is solved as an inner problem each time before evaluating the objective and constraint functions of the outer problem. The utility of the proposed approach is demonstrated through a numerical example, emphasizing constraint satisfaction in a safe Bayesian optimization (BO) setting. Furthermore, a simulation study is carried out by using PI-CoF for the real-time optimization of a fuel cell system. The results show reduced fuel consumption and better reference tracking performance when using the proposed PI-CoF approach in comparison to a constrained BO algorithm not using physics information.
Retrieval-Augmented Generation (RAG) enables Large Language Models (LLMs) to leverage external knowledge, enhancing their performance on knowledge-intensive tasks. However, existing RAG models often treat LLMs as passive recipients of information, which can lead to interference from noisy retrieved content. In this paper, we introduce ActiveRAG, a multi-agent framework that mimics human learning behavior to help LLMs actively engage with and learn from retrieved evidence. ActiveRAG designs a knowledge assimilation agent to form the knowledge understanding by associating external knowledge with the parametric memory of LLMs. Then our model employs the thought accommodation agent to calibrate the internal thought of LLMs for response refinement. Our experiments show that ActiveRAG achieves a 10\% improvement over vanilla RAG on various question-answering benchmarks. Further analysis reveals that ActiveRAG mitigates the impact of noisy retrievals, alleviates conflicts between external knowledge and parametric memory and improves the self-consistency of LLMs in answering the question. All data and codes are available at https://github.com/OpenMatch/ActiveRAG.
As supervised fine-tuning of pre-trained models within NLP applications increases in popularity, larger corpora of annotated data are required, especially with increasing parameter counts in large language models. Active learning, which attempts to mine and annotate unlabeled instances to improve model performance maximally fast, is a common choice for reducing the annotation cost; however, most methods typically ignore class imbalance and either assume access to initial annotated data or require multiple rounds of active learning selection before improving rare classes. We present STENCIL, which utilizes a set of text exemplars and the recently proposed submodular mutual information to select a set of weakly labeled rare-class instances that are then strongly labeled by an annotator. We show that STENCIL improves overall accuracy by $10\%-18\%$ and rare-class F-1 score by $17\%-40\%$ on multiple text classification datasets over common active learning methods within the class-imbalanced cold-start setting.