Shape optimization is at the heart of many industrial applications, such as aerodynamics, heat transfer, and structural analysis. It has recently been shown that Graph Neural Networks (GNNs) can predict the performance of a shape quickly and accurately and be used to optimize more effectively than traditional techniques that rely on response-surfaces obtained by Kriging. However, GNNs suffer from the fact that they do not evaluate their own accuracy, which is something Bayesian Optimization methods require. Therefore, estimating confidence in generated predictions is necessary to go beyond straight deterministic optimization, which is less effective. In this paper, we demonstrate that we can use Ensembles-based technique to overcome this limitation and outperform the state-of-the-art. Our experiments on diverse aerodynamics and structural analysis tasks prove that adding uncertainty to shape optimization significantly improves the quality of resulting shapes and reduces the time required for the optimization.
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Identifying cause-effect relations among variables is a key step in the decision-making process. While causal inference requires randomized experiments, researchers and policymakers are increasingly using observational studies to test causal hypotheses due to the wide availability of observational data and the infeasibility of experiments. The matching method is the most used technique to make causal inference from observational data. However, the pair assignment process in one-to-one matching creates uncertainty in the inference because of different choices made by the experimenter. Recently, discrete optimization models are proposed to tackle such uncertainty. Although a robust inference is possible with discrete optimization models, they produce nonlinear problems and lack scalability. In this work, we propose greedy algorithms to solve the robust causal inference test instances from observational data with continuous outcomes. We propose a unique framework to reformulate the nonlinear binary optimization problems as feasibility problems. By leveraging the structure of the feasibility formulation, we develop greedy schemes that are efficient in solving robust test problems. In many cases, the proposed algorithms achieve global optimal solutions. We perform experiments on three real-world datasets to demonstrate the effectiveness of the proposed algorithms and compare our result with the state-of-the-art solver. Our experiments show that the proposed algorithms significantly outperform the exact method in terms of computation time while achieving the same conclusion for causal tests. Both numerical experiments and complexity analysis demonstrate that the proposed algorithms ensure the scalability required for harnessing the power of big data in the decision-making process.
The difficulty in specifying rewards for many real-world problems has led to an increased focus on learning rewards from human feedback, such as demonstrations. However, there are often many different reward functions that explain the human feedback, leaving agents with uncertainty over what the true reward function is. While most policy optimization approaches handle this uncertainty by optimizing for expected performance, many applications demand risk-averse behavior. We derive a novel policy gradient-style robust optimization approach, PG-BROIL, that optimizes a soft-robust objective that balances expected performance and risk. To the best of our knowledge, PG-BROIL is the first policy optimization algorithm robust to a distribution of reward hypotheses which can scale to continuous MDPs. Results suggest that PG-BROIL can produce a family of behaviors ranging from risk-neutral to risk-averse and outperforms state-of-the-art imitation learning algorithms when learning from ambiguous demonstrations by hedging against uncertainty, rather than seeking to uniquely identify the demonstrator's reward function.
Attention-based neural networks have achieved state-of-the-art results on a wide range of tasks. Most such models use deterministic attention while stochastic attention is less explored due to the optimization difficulties or complicated model design. This paper introduces Bayesian attention belief networks, which construct a decoder network by modeling unnormalized attention weights with a hierarchy of gamma distributions, and an encoder network by stacking Weibull distributions with a deterministic-upward-stochastic-downward structure to approximate the posterior. The resulting auto-encoding networks can be optimized in a differentiable way with a variational lower bound. It is simple to convert any models with deterministic attention, including pretrained ones, to the proposed Bayesian attention belief networks. On a variety of language understanding tasks, we show that our method outperforms deterministic attention and state-of-the-art stochastic attention in accuracy, uncertainty estimation, generalization across domains, and robustness to adversarial attacks. We further demonstrate the general applicability of our method on neural machine translation and visual question answering, showing great potential of incorporating our method into various attention-related tasks.
The posterior over Bayesian neural network (BNN) parameters is extremely high-dimensional and non-convex. For computational reasons, researchers approximate this posterior using inexpensive mini-batch methods such as mean-field variational inference or stochastic-gradient Markov chain Monte Carlo (SGMCMC). To investigate foundational questions in Bayesian deep learning, we instead use full-batch Hamiltonian Monte Carlo (HMC) on modern architectures. We show that (1) BNNs can achieve significant performance gains over standard training and deep ensembles; (2) a single long HMC chain can provide a comparable representation of the posterior to multiple shorter chains; (3) in contrast to recent studies, we find posterior tempering is not needed for near-optimal performance, with little evidence for a "cold posterior" effect, which we show is largely an artifact of data augmentation; (4) BMA performance is robust to the choice of prior scale, and relatively similar for diagonal Gaussian, mixture of Gaussian, and logistic priors; (5) Bayesian neural networks show surprisingly poor generalization under domain shift; (6) while cheaper alternatives such as deep ensembles and SGMCMC methods can provide good generalization, they provide distinct predictive distributions from HMC. Notably, deep ensemble predictive distributions are similarly close to HMC as standard SGLD, and closer than standard variational inference.
The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach is effective compared to ensembles and less expressive posterior approximations over full networks.
When and why can a neural network be successfully trained? This article provides an overview of optimization algorithms and theory for training neural networks. First, we discuss the issue of gradient explosion/vanishing and the more general issue of undesirable spectrum, and then discuss practical solutions including careful initialization and normalization methods. Second, we review generic optimization methods used in training neural networks, such as SGD, adaptive gradient methods and distributed methods, and theoretical results for these algorithms. Third, we review existing research on the global issues of neural network training, including results on bad local minima, mode connectivity, lottery ticket hypothesis and infinite-width analysis.
Sufficient supervised information is crucial for any machine learning models to boost performance. However, labeling data is expensive and sometimes difficult to obtain. Active learning is an approach to acquire annotations for data from a human oracle by selecting informative samples with a high probability to enhance performance. In recent emerging studies, a generative adversarial network (GAN) has been integrated with active learning to generate good candidates to be presented to the oracle. In this paper, we propose a novel model that is able to obtain labels for data in a cheaper manner without the need to query an oracle. In the model, a novel reward for each sample is devised to measure the degree of uncertainty, which is obtained from a classifier trained with existing labeled data. This reward is used to guide a conditional GAN to generate informative samples with a higher probability for a certain label. With extensive evaluations, we have confirmed the effectiveness of the model, showing that the generated samples are capable of improving the classification performance in popular image classification tasks.
Medical image segmentation is a primary task in many applications, and the accuracy of the segmentation is a necessity. Recently, many deep learning networks derived from U-Net have been extensively used and have achieved notable results. To further improve and refine the performance of U-Net, parallel decoders along with mask prediction decoder have been carried out and have shown significant improvement with additional advantages. In our work, we utilize the advantages of using a combination of contour and distance map as regularizers. In turn, we propose a novel architecture Psi-Net with a single encoder and three parallel decoders, one decoder to learn the mask and other two to learn the auxiliary tasks of contour detection and distance map estimation. The learning of these auxiliary tasks helps in capturing the shape and boundary. We also propose a new joint loss function for the proposed architecture. The loss function consists of a weighted combination of Negative likelihood and Mean Square Error loss. We have used two publicly available datasets: 1) Origa dataset for the task of optic cup and disc segmentation and 2) Endovis segment dataset for the task of polyp segmentation to evaluate our model. We have conducted extensive experiments using our network to show our model gives better results in terms of segmentation, boundary and shape metrics.
Active learning has long been a topic of study in machine learning. However, as increasingly complex and opaque models have become standard practice, the process of active learning, too, has become more opaque. There has been little investigation into interpreting what specific trends and patterns an active learning strategy may be exploring. This work expands on the Local Interpretable Model-agnostic Explanations framework (LIME) to provide explanations for active learning recommendations. We demonstrate how LIME can be used to generate locally faithful explanations for an active learning strategy, and how these explanations can be used to understand how different models and datasets explore a problem space over time. In order to quantify the per-subgroup differences in how an active learning strategy queries spatial regions, we introduce a notion of uncertainty bias (based on disparate impact) to measure the discrepancy in the confidence for a model's predictions between one subgroup and another. Using the uncertainty bias measure, we show that our query explanations accurately reflect the subgroup focus of the active learning queries, allowing for an interpretable explanation of what is being learned as points with similar sources of uncertainty have their uncertainty bias resolved. We demonstrate that this technique can be applied to track uncertainty bias over user-defined clusters or automatically generated clusters based on the source of uncertainty.
Owing to the recent advances in "Big Data" modeling and prediction tasks, variational Bayesian estimation has gained popularity due to their ability to provide exact solutions to approximate posteriors. One key technique for approximate inference is stochastic variational inference (SVI). SVI poses variational inference as a stochastic optimization problem and solves it iteratively using noisy gradient estimates. It aims to handle massive data for predictive and classification tasks by applying complex Bayesian models that have observed as well as latent variables. This paper aims to decentralize it allowing parallel computation, secure learning and robustness benefits. We use Alternating Direction Method of Multipliers in a top-down setting to develop a distributed SVI algorithm such that independent learners running inference algorithms only require sharing the estimated model parameters instead of their private datasets. Our work extends the distributed SVI-ADMM algorithm that we first propose, to an ADMM-based networked SVI algorithm in which not only are the learners working distributively but they share information according to rules of a graph by which they form a network. This kind of work lies under the umbrella of `deep learning over networks' and we verify our algorithm for a topic-modeling problem for corpus of Wikipedia articles. We illustrate the results on latent Dirichlet allocation (LDA) topic model in large document classification, compare performance with the centralized algorithm, and use numerical experiments to corroborate the analytical results.
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