Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure of material surfaces as a function of thermodynamic variables. However, accurate energy simulations are prohibitive when coupled to the vast phase space that must be statistically sampled. Here, we present a bi-faceted computational loop to predict surface phase diagrams of multi-component materials that accelerates both the energy scoring and statistical sampling methods. Fast, scalable, and data-efficient machine learning interatomic potentials are trained on high-throughput density-functional theory calculations through closed-loop active learning. Markov-chain Monte Carlo sampling in the semi-grand canonical ensemble is enabled by using virtual surface sites. The predicted surfaces for GaN(0001), Si(111), and SrTiO3(001) are in agreement with past work and suggest that the proposed strategy can model complex material surfaces and discover previously unreported surface terminations.
We develop the first active learning method for contextual linear optimization. Specifically, we introduce a label acquisition algorithm that sequentially decides whether to request the ``labels'' of feature samples from an unlabeled data stream, where the labels correspond to the coefficients of the objective in the linear optimization. Our method is the first to be directly informed by the decision loss induced by the predicted coefficients, referred to as the Smart Predict-then-Optimize (SPO) loss. Motivated by the structure of the SPO loss, our algorithm adopts a margin-based criterion utilizing the concept of distance to degeneracy. In particular, we design an efficient active learning algorithm with theoretical excess risk (i.e., generalization) guarantees. We derive upper bounds on the label complexity, defined as the number of samples whose labels are acquired to achieve a desired small level of SPO risk. These bounds show that our algorithm has a much smaller label complexity than the naive supervised learning approach that labels all samples, particularly when the SPO loss is minimized directly on the collected data. To address the discontinuity and nonconvexity of the SPO loss, we derive label complexity bounds under tractable surrogate loss functions. Under natural margin conditions, these bounds also outperform naive supervised learning. Using the SPO+ loss, a specialized surrogate of the SPO loss, we establish even tighter bounds under separability conditions. Finally, we present numerical evidence showing the practical value of our algorithms in settings such as personalized pricing and the shortest path problem.
A major problem with Active Learning (AL) is high training costs since models are typically retrained from scratch after every query round. We start by demonstrating that standard AL on neural networks with warm starting fails, both to accelerate training and to avoid catastrophic forgetting when using fine-tuning over AL query rounds. We then develop a new class of techniques, circumventing this problem, by biasing further training towards previously labeled sets. We accomplish this by employing existing, and developing novel, replay-based Continual Learning (CL) algorithms that are effective at quickly learning the new without forgetting the old, especially when data comes from an evolving distribution. We call this paradigm Continual Active Learning (CAL). We show CAL achieves significant speedups using a plethora of replay schemes that use model distillation and that select diverse, uncertain points from the history. We conduct experiments across many data domains, including natural language, vision, medical imaging, and computational biology, each with different neural architectures and dataset sizes. CAL consistently provides a 3x reduction in training time, while retaining performance.
Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties of existing ones. However, current GM methods have limitations, such as low affinity towards the target, unknown ADME/PK properties, or the lack of synthetic tractability. To improve the applicability domain of GM methods, we have developed a workflow based on a variational autoencoder coupled with active learning steps. The designed GM workflow iteratively learns from molecular metrics, including drug likeliness, synthesizability, similarity, and docking scores. In addition, we also included a hierarchical set of criteria based on advanced molecular modeling simulations during a final selection step. We tested our GM workflow on two model systems, CDK2 and KRAS. In both cases, our model generated chemically viable molecules with a high predicted affinity toward the targets. Particularly, the proportion of high-affinity molecules inferred by our GM workflow was significantly greater than that in the training data. Notably, we also uncovered novel scaffolds significantly dissimilar to those known for each target. These results highlight the potential of our GM workflow to explore novel chemical space for specific targets, thereby opening up new possibilities for drug discovery endeavors.
To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.
Existing task-oriented conversational search systems heavily rely on domain ontologies with pre-defined slots and candidate value sets. In practical applications, these prerequisites are hard to meet, due to the emerging new user requirements and ever-changing scenarios. To mitigate these issues for better interaction performance, there are efforts working towards detecting out-of-vocabulary values or discovering new slots under unsupervised or semi-supervised learning paradigm. However, overemphasizing on the conversation data patterns alone induces these methods to yield noisy and arbitrary slot results. To facilitate the pragmatic utility, real-world systems tend to provide a stringent amount of human labelling quota, which offers an authoritative way to obtain accurate and meaningful slot assignments. Nonetheless, it also brings forward the high requirement of utilizing such quota efficiently. Hence, we formulate a general new slot discovery task in an information extraction fashion and incorporate it into an active learning framework to realize human-in-the-loop learning. Specifically, we leverage existing language tools to extract value candidates where the corresponding labels are further leveraged as weak supervision signals. Based on these, we propose a bi-criteria selection scheme which incorporates two major strategies, namely, uncertainty-based sampling and diversity-based sampling to efficiently identify terms of interest. We conduct extensive experiments on several public datasets and compare with a bunch of competitive baselines to demonstrate the effectiveness of our method. We have made the code and data used in this paper publicly available.
Acquiring new knowledge without forgetting what has been learned in a sequence of tasks is the central focus of continual learning (CL). While tasks arrive sequentially, the training data are often prepared and annotated independently, leading to the CL of incoming supervised learning tasks. This paper considers the under-explored problem of active continual learning (ACL) for a sequence of active learning (AL) tasks, where each incoming task includes a pool of unlabelled data and an annotation budget. We investigate the effectiveness and interplay between several AL and CL algorithms in the domain, class and task-incremental scenarios. Our experiments reveal the trade-off between two contrasting goals of not forgetting the old knowledge and the ability to quickly learn new knowledge in CL and AL, respectively. While conditioning the AL query strategy on the annotations collected for the previous tasks leads to improved task performance on the domain and task incremental learning, our proposed forgetting-learning profile suggests a gap in balancing the effect of AL and CL for the class-incremental scenario.
While transformer-based systems have enabled greater accuracies with fewer training examples, data acquisition obstacles still persist for rare-class tasks -- when the class label is very infrequent (e.g. < 5% of samples). Active learning has in general been proposed to alleviate such challenges, but choice of selection strategy, the criteria by which rare-class examples are chosen, has not been systematically evaluated. Further, transformers enable iterative transfer-learning approaches. We propose and investigate transfer- and active learning solutions to the rare class problem of dissonance detection through utilizing models trained on closely related tasks and the evaluation of acquisition strategies, including a proposed probability-of-rare-class (PRC) approach. We perform these experiments for a specific rare class problem: collecting language samples of cognitive dissonance from social media. We find that PRC is a simple and effective strategy to guide annotations and ultimately improve model accuracy while transfer-learning in a specific order can improve the cold-start performance of the learner but does not benefit iterations of active learning.
Multi-domain learning (MDL) refers to simultaneously constructing a model or a set of models on datasets collected from different domains. Conventional approaches emphasize domain-shared information extraction and domain-private information preservation, following the shared-private framework (SP models), which offers significant advantages over single-domain learning. However, the limited availability of annotated data in each domain considerably hinders the effectiveness of conventional supervised MDL approaches in real-world applications. In this paper, we introduce a novel method called multi-domain contrastive learning (MDCL) to alleviate the impact of insufficient annotations by capturing both semantic and structural information from both labeled and unlabeled data.Specifically, MDCL comprises two modules: inter-domain semantic alignment and intra-domain contrast. The former aims to align annotated instances of the same semantic category from distinct domains within a shared hidden space, while the latter focuses on learning a cluster structure of unlabeled instances in a private hidden space for each domain. MDCL is readily compatible with many SP models, requiring no additional model parameters and allowing for end-to-end training. Experimental results across five textual and image multi-domain datasets demonstrate that MDCL brings noticeable improvement over various SP models.Furthermore, MDCL can further be employed in multi-domain active learning (MDAL) to achieve a superior initialization, eventually leading to better overall performance.
Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials systems, this problem leads to unphysical structures that disrupt simulations, or to biased statistics and dynamics that do not reflect the true physics. Differentiable UQ techniques can find new informative data and drive active learning loops for robust potentials. However, a variety of UQ techniques, including newly developed ones, exist for atomistic simulations and there are no clear guidelines for which are most effective or suitable for a given case. In this work, we examine multiple UQ schemes for improving the robustness of NN interatomic potentials (NNIPs) through active learning. In particular, we compare incumbent ensemble-based methods against strategies that use single, deterministic NNs: mean-variance estimation, deep evidential regression, and Gaussian mixture models. We explore three datasets ranging from in-domain interpolative learning to more extrapolative out-of-domain generalization challenges: rMD17, ammonia inversion, and bulk silica glass. Performance is measured across multiple metrics relating model error to uncertainty. Our experiments show that none of the methods consistently outperformed each other across the various metrics. Ensembling remained better at generalization and for NNIP robustness; MVE only proved effective for in-domain interpolation, while GMM was better out-of-domain; and evidential regression, despite its promise, was not the preferable alternative in any of the cases. More broadly, cost-effective, single deterministic models cannot yet consistently match or outperform ensembling for uncertainty quantification in NNIPs.
Non-governmental organizations for environmental conservation have a significant interest in monitoring conservation-related media and getting timely updates about infrastructure construction projects as they may cause massive impact to key conservation areas. Such monitoring, however, is difficult and time-consuming. We introduce NewsPanda, a toolkit which automatically detects and analyzes online articles related to environmental conservation and infrastructure construction. We fine-tune a BERT-based model using active learning methods and noise correction algorithms to identify articles that are relevant to conservation and infrastructure construction. For the identified articles, we perform further analysis, extracting keywords and finding potentially related sources. NewsPanda has been successfully deployed by the World Wide Fund for Nature teams in the UK, India, and Nepal since February 2022. It currently monitors over 80,000 websites and 1,074 conservation sites across India and Nepal, saving more than 30 hours of human efforts weekly. We have now scaled it up to cover 60,000 conservation sites globally.
When designing evidence-based policies and programs, decision-makers must distill key information from a vast and rapidly growing literature base. Identifying relevant literature from raw search results is time and resource intensive, and is often done by manual screening. In this study, we develop an AI agent based on a bidirectional encoder representations from transformers (BERT) model and incorporate it into a human team designing an evidence synthesis product for global development. We explore the effectiveness of the human-AI hybrid team in accelerating the evidence synthesis process. To further improve team efficiency, we enhance the human-AI hybrid team through active learning (AL). Specifically, we explore different sampling strategies, including random sampling, least confidence (LC) sampling, and highest priority (HP) sampling, to study their influence on the collaborative screening process. Results show that incorporating the BERT-based AI agent into the human team can reduce the human screening effort by 68.5% compared to the case of no AI assistance and by 16.8% compared to the case of using a support vector machine (SVM)-based AI agent for identifying 80% of all relevant documents. When we apply the HP sampling strategy for AL, the human screening effort can be reduced even more: by 78.3% for identifying 80% of all relevant documents compared to no AI assistance. We apply the AL-enhanced human-AI hybrid teaming workflow in the design process of three evidence gap maps (EGMs) for USAID and find it to be highly effective. These findings demonstrate how AI can accelerate the development of evidence synthesis products and promote timely evidence-based decision making in global development in a human-AI hybrid teaming context.
Most existing sensor-based monitoring frameworks presume that a large available labeled dataset is processed to train accurate detection models. However, in settings where personalization is necessary at deployment time to fine-tune the model, a person-specific dataset needs to be collected online by interacting with the users. Optimizing the collection of labels in such phase is instrumental to impose a tolerable burden on the users while maximizing personal improvement. In this paper, we consider a fine-grain stress detection problem based on wearable sensors targeting everyday settings, and propose a novel context-aware active learning strategy capable of jointly maximizing the meaningfulness of the signal samples we request the user to label and the response rate. We develop a multilayered sensor-edge-cloud platform to periodically capture physiological signals and process them in real-time, as well as to collect labels and retrain the detection model. We collect a large dataset and show that the context-aware active learning technique we propose achieves a desirable detection performance using 88\% and 32\% fewer queries from users compared to a randomized strategy and a traditional active learning strategy, respectively.
Most machine learning and data analytics applications, including performance engineering in software systems, require a large number of annotations and labelled data, which might not be available in advance. Acquiring annotations often requires significant time, effort, and computational resources, making it challenging. We develop a unified active learning framework specializing in software performance prediction to address this task. We begin by parsing the source code to an Abstract Syntax Tree (AST) and augmenting it with data and control flow edges. Then, we convert the tree representation of the source code to a Flow Augmented-AST graph (FA-AST) representation. Based on the graph representation, we construct various graph embeddings (unsupervised and supervised) into a latent space. Given such an embedding, the framework becomes task agnostic since active learning can be performed using any regression method and query strategy suited for regression. Within this framework, we investigate the impact of using different levels of information for active and passive learning, e.g., partially available labels and unlabeled test data. Our approach aims to improve the investment in AI models for different software performance predictions (execution time) based on the structure of the source code. Our real-world experiments reveal that respectable performance can be achieved by querying labels for only a small subset of all the data.
Real-time safety assessment (RTSA) of dynamic systems is a critical task that has significant implications for various fields such as industrial and transportation applications, especially in non-stationary environments. However, the absence of a comprehensive review of real-time safety assessment methods in non-stationary environments impedes the progress and refinement of related methods. In this paper, a review of methods and techniques for RTSA tasks in non-stationary environments is provided. Specifically, the background and significance of RTSA approaches in non-stationary environments are firstly highlighted. We then present a problem description that covers the definition, classification, and main challenges. We review recent developments in related technologies such as online active learning, online semi-supervised learning, online transfer learning, and online anomaly detection. Finally, we discuss future outlooks and potential directions for further research. Our review aims to provide a comprehensive and up-to-date overview of real-time safety assessment methods in non-stationary environments, which can serve as a valuable resource for researchers and practitioners in this field.
Many score-based active learning methods have been successfully applied to graph-structured data, aiming to reduce the number of labels and achieve better performance of graph neural networks based on predefined score functions. However, these algorithms struggle to learn policy distributions that are proportional to rewards and have limited exploration capabilities. In this paper, we innovatively formulate the graph active learning problem as a generative process, named GFlowGNN, which generates various samples through sequential actions with probabilities precisely proportional to a predefined reward function. Furthermore, we propose the concept of flow nodes and flow features to efficiently model graphs as flows based on generative flow networks, where the policy network is trained with specially designed rewards. Extensive experiments on real datasets show that the proposed approach has good exploration capability and transferability, outperforming various state-of-the-art methods.
We propose SeedAL, a method to seed active learning for efficient annotation of 3D point clouds for semantic segmentation. Active Learning (AL) iteratively selects relevant data fractions to annotate within a given budget, but requires a first fraction of the dataset (a 'seed') to be already annotated to estimate the benefit of annotating other data fractions. We first show that the choice of the seed can significantly affect the performance of many AL methods. We then propose a method for automatically constructing a seed that will ensure good performance for AL. Assuming that images of the point clouds are available, which is common, our method relies on powerful unsupervised image features to measure the diversity of the point clouds. It selects the point clouds for the seed by optimizing the diversity under an annotation budget, which can be done by solving a linear optimization problem. Our experiments demonstrate the effectiveness of our approach compared to random seeding and existing methods on both the S3DIS and SemanticKitti datasets. Code is available at https://github.com/nerminsamet/seedal.
Gaussian processes are the model of choice in Bayesian optimization and active learning. Yet, they are highly dependent on cleverly chosen hyperparameters to reach their full potential, and little effort is devoted to finding good hyperparameters in the literature. We demonstrate the impact of selecting good hyperparameters for GPs and present two acquisition functions that explicitly prioritize hyperparameter learning. Statistical distance-based Active Learning (SAL) considers the average disagreement between samples from the posterior, as measured by a statistical distance. SAL outperforms the state-of-the-art in Bayesian active learning on several test functions. We then introduce Self-Correcting Bayesian Optimization (SCoreBO), which extends SAL to perform Bayesian optimization and active learning simultaneously. SCoreBO learns the model hyperparameters at improved rates compared to vanilla BO, while outperforming the latest Bayesian optimization methods on traditional benchmarks. Moreover, we demonstrate the importance of self-correction on atypical Bayesian optimization tasks.
Supervised Deep Learning (DL) models are currently the leading approach for sensor-based Human Activity Recognition (HAR) on wearable and mobile devices. However, training them requires large amounts of labeled data whose collection is often time-consuming, expensive, and error-prone. At the same time, due to the intra- and inter-variability of activity execution, activity models should be personalized for each user. In this work, we propose SelfAct: a novel framework for HAR combining self-supervised and active learning to mitigate these problems. SelfAct leverages a large pool of unlabeled data collected from many users to pre-train through self-supervision a DL model, with the goal of learning a meaningful and efficient latent representation of sensor data. The resulting pre-trained model can be locally used by new users, which will fine-tune it thanks to a novel unsupervised active learning strategy. Our experiments on two publicly available HAR datasets demonstrate that SelfAct achieves results that are close to or even better than the ones of fully supervised approaches with a small number of active learning queries.
An appropriate reward function is of paramount importance in specifying a task in reinforcement learning (RL). Yet, it is known to be extremely challenging in practice to design a correct reward function for even simple tasks. Human-in-the-loop (HiL) RL allows humans to communicate complex goals to the RL agent by providing various types of feedback. However, despite achieving great empirical successes, HiL RL usually requires too much feedback from a human teacher and also suffers from insufficient theoretical understanding. In this paper, we focus on addressing this issue from a theoretical perspective, aiming to provide provably feedback-efficient algorithmic frameworks that take human-in-the-loop to specify rewards of given tasks. We provide an active-learning-based RL algorithm that first explores the environment without specifying a reward function and then asks a human teacher for only a few queries about the rewards of a task at some state-action pairs. After that, the algorithm guarantees to provide a nearly optimal policy for the task with high probability. We show that, even with the presence of random noise in the feedback, the algorithm only takes $\widetilde{O}(H{{\dim_{R}^2}})$ queries on the reward function to provide an $\epsilon$-optimal policy for any $\epsilon > 0$. Here $H$ is the horizon of the RL environment, and $\dim_{R}$ specifies the complexity of the function class representing the reward function. In contrast, standard RL algorithms require to query the reward function for at least $\Omega(\operatorname{poly}(d, 1/\epsilon))$ state-action pairs where $d$ depends on the complexity of the environmental transition.