A fundamental task in science is to design experiments that yield valuable insights about the system under study. Mathematically, these insights can be represented as a utility or risk function that shapes the value of conducting each experiment. We present PDBAL, a targeted active learning method that adaptively designs experiments to maximize scientific utility. PDBAL takes a user-specified risk function and combines it with a probabilistic model of the experimental outcomes to choose designs that rapidly converge on a high-utility model. We prove theoretical bounds on the label complexity of PDBAL and provide fast closed-form solutions for designing experiments with common exponential family likelihoods. In simulation studies, PDBAL consistently outperforms standard untargeted approaches that focus on maximizing expected information gain over the design space. Finally, we demonstrate the scientific potential of PDBAL through a study on a large cancer drug screen dataset where PDBAL quickly recovers the most efficacious drugs with a small fraction of the total number of experiments.
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After being trained on a fully-labeled training set, where the observations are grouped into a certain number of known classes, novelty detection methods aim to classify the instances of an unlabeled test set while allowing for the presence of previously unseen classes. These models are valuable in many areas, ranging from social network and food adulteration analyses to biology, where an evolving population may be present. In this paper, we focus on a two-stage Bayesian semiparametric novelty detector, also known as Brand, recently introduced in the literature. Leveraging on a model-based mixture representation, Brand allows clustering the test observations into known training terms or a single novelty term. Furthermore, the novelty term is modeled with a Dirichlet Process mixture model to flexibly capture any departure from the known patterns. Brand was originally estimated using MCMC schemes, which are prohibitively costly when applied to high-dimensional data. To scale up Brand applicability to large datasets, we propose to resort to a variational Bayes approach, providing an efficient algorithm for posterior approximation. We demonstrate a significant gain in efficiency and excellent classification performance with thorough simulation studies. Finally, to showcase its applicability, we perform a novelty detection analysis using the openly-available Statlog dataset, a large collection of satellite imaging spectra, to search for novel soil types.
Multifidelity methods are widely used for estimating quantities of interest (QoI) in computational science by employing numerical simulations of differing costs and accuracies. Many methods approximate numerical-valued statistics that represent only limited information, e.g., scalar statistics, about the QoI. Further quantification of uncertainty, e.g., for risk assessment, failure probabilities, or confidence intervals, requires estimation of the full distributions. In this paper, we generalize the ideas in [Xu et al., SIAM J. Sci. Comput. 44.1 (2022), A150-A175] to develop a multifidelity method that approximates the full distribution of scalar-valued QoI. The main advantage of our approach compared to alternative methods is that we require no particular relationships among the high and lower-fidelity models (e.g. model hierarchy), and we do not assume any knowledge of model statistics including correlations and other cross-model statistics before the procedure starts. Under suitable assumptions in the framework above, we achieve provable 1-Wasserstein metric convergence of an algorithmically constructed distributional emulator via an exploration-exploitation strategy. We also prove that crucial policy actions taken by our algorithm are budget-asymptotically optimal. Numerical experiments are provided to support our theoretical analysis.
This paper proposes Distributed Model Predictive Covariance Steering (DMPCS), a novel method for safe multi-robot control under uncertainty. The scope of our approach is to blend covariance steering theory, distributed optimization and model predictive control (MPC) into a single methodology that is safe, scalable and decentralized. Initially, we pose a problem formulation that uses the Wasserstein distance to steer the state distributions of a multi-robot team to desired targets, and probabilistic constraints to ensure safety. We then transform this problem into a finite-dimensional optimization one by utilizing a disturbance feedback policy parametrization for covariance steering and a tractable approximation of the safety constraints. To solve the latter problem, we derive a decentralized consensus-based algorithm using the Alternating Direction Method of Multipliers (ADMM). This method is then extended to a receding horizon form, which yields the proposed DMPCS algorithm. Simulation experiments on large-scale problems with up to hundreds of robots successfully demonstrate the effectiveness and scalability of DMPCS. Its superior capability in achieving safety is also highlighted through a comparison against a standard stochastic MPC approach. A video with all simulation experiments is available in //youtu.be/Hks-0BRozxA.
Variational Bayes methods are a scalable estimation approach for many complex state space models. However, existing methods exhibit a trade-off between accurate estimation and computational efficiency. This paper proposes a variational approximation that mitigates this trade-off. This approximation is based on importance densities that have been proposed in the context of efficient importance sampling. By directly conditioning on the observed data, the proposed method produces an accurate approximation to the exact posterior distribution. Because the steps required for its calibration are computationally efficient, the approach is faster than existing variational Bayes methods. The proposed method can be applied to any state space model that has a closed-form measurement density function and a state transition distribution that belongs to the exponential family of distributions. We illustrate the method in numerical experiments with stochastic volatility models and a macroeconomic empirical application using a high-dimensional state space model.
Causal discovery and causal reasoning are classically treated as separate and consecutive tasks: one first infers the causal graph, and then uses it to estimate causal effects of interventions. However, such a two-stage approach is uneconomical, especially in terms of actively collected interventional data, since the causal query of interest may not require a fully-specified causal model. From a Bayesian perspective, it is also unnatural, since a causal query (e.g., the causal graph or some causal effect) can be viewed as a latent quantity subject to posterior inference -- other unobserved quantities that are not of direct interest (e.g., the full causal model) ought to be marginalized out in this process and contribute to our epistemic uncertainty. In this work, we propose Active Bayesian Causal Inference (ABCI), a fully-Bayesian active learning framework for integrated causal discovery and reasoning, which jointly infers a posterior over causal models and queries of interest. In our approach to ABCI, we focus on the class of causally-sufficient, nonlinear additive noise models, which we model using Gaussian processes. We sequentially design experiments that are maximally informative about our target causal query, collect the corresponding interventional data, and update our beliefs to choose the next experiment. Through simulations, we demonstrate that our approach is more data-efficient than several baselines that only focus on learning the full causal graph. This allows us to accurately learn downstream causal queries from fewer samples while providing well-calibrated uncertainty estimates for the quantities of interest.
Learning on big data brings success for artificial intelligence (AI), but the annotation and training costs are expensive. In future, learning on small data is one of the ultimate purposes of AI, which requires machines to recognize objectives and scenarios relying on small data as humans. A series of machine learning models is going on this way such as active learning, few-shot learning, deep clustering. However, there are few theoretical guarantees for their generalization performance. Moreover, most of their settings are passive, that is, the label distribution is explicitly controlled by one specified sampling scenario. This survey follows the agnostic active sampling under a PAC (Probably Approximately Correct) framework to analyze the generalization error and label complexity of learning on small data using a supervised and unsupervised fashion. With these theoretical analyses, we categorize the small data learning models from two geometric perspectives: the Euclidean and non-Euclidean (hyperbolic) mean representation, where their optimization solutions are also presented and discussed. Later, some potential learning scenarios that may benefit from small data learning are then summarized, and their potential learning scenarios are also analyzed. Finally, some challenging applications such as computer vision, natural language processing that may benefit from learning on small data are also surveyed.
Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.
The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.
Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.
The key issue of few-shot learning is learning to generalize. In this paper, we propose a large margin principle to improve the generalization capacity of metric based methods for few-shot learning. To realize it, we develop a unified framework to learn a more discriminative metric space by augmenting the softmax classification loss function with a large margin distance loss function for training. Extensive experiments on two state-of-the-art few-shot learning models, graph neural networks and prototypical networks, show that our method can improve the performance of existing models substantially with very little computational overhead, demonstrating the effectiveness of the large margin principle and the potential of our method.
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