Most computational approaches to Bayesian experimental design require making posterior calculations repeatedly for a large number of potential designs and/or simulated datasets. This can be expensive and prohibit scaling up these methods to models with many parameters, or designs with many unknowns to select. We introduce an efficient alternative approach without posterior calculations, based on optimising the expected trace of the Fisher information, as discussed by Walker (2016). We illustrate drawbacks of this approach, including lack of invariance to reparameterisation and encouraging designs in which one parameter combination is inferred accurately but not any others. We show these can be avoided by using an adversarial approach: the experimenter must select their design while a critic attempts to select the least favourable parameterisation. We present theoretical properties of this approach and show it can be used with gradient based optimisation methods to find designs efficiently in practice.
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For the approximation and simulation of twofold iterated stochastic integrals and the corresponding L\'{e}vy areas w.r.t. a multi-dimensional Wiener process, we review four algorithms based on a Fourier series approach. Especially, the very efficient algorithm due to Wiktorsson and a newly proposed algorithm due to Mrongowius and R\"ossler are considered. To put recent advances into context, we analyse the four Fourier-based algorithms in a unified framework to highlight differences and similarities in their derivation. A comparison of theoretical properties is complemented by a numerical simulation that reveals the order of convergence for each algorithm. Further, concrete instructions for the choice of the optimal algorithm and parameters for the simulation of solutions for stochastic (partial) differential equations are given. Additionally, we provide advice for an efficient implementation of the considered algorithms and incorporated these insights into an open source toolbox that is freely available for both Julia and MATLAB programming languages. The performance of this toolbox is analysed by comparing it to some existing implementations, where we observe a significant speed-up.
We address the solution of large-scale Bayesian optimal experimental design (OED) problems governed by partial differential equations (PDEs) with infinite-dimensional parameter fields. The OED problem seeks to find sensor locations that maximize the expected information gain (EIG) in the solution of the underlying Bayesian inverse problem. Computation of the EIG is usually prohibitive for PDE-based OED problems. To make the evaluation of the EIG tractable, we approximate the (PDE-based) parameter-to-observable map with a derivative-informed projected neural network (DIPNet) surrogate, which exploits the geometry, smoothness, and intrinsic low-dimensionality of the map using a small and dimension-independent number of PDE solves. The surrogate is then deployed within a greedy algorithm-based solution of the OED problem such that no further PDE solves are required. We analyze the EIG approximation error in terms of the generalization error of the DIPNet, and demonstrate the efficiency and accuracy of the method via numerical experiments involving inverse scattering and inverse reactive transport.
We present a framework for a controlled Markov chain where the state of the chain is only given at chosen observation times and of a cost. Optimal strategies therefore involve the choice of observation times as well as the subsequent control values. We show that the corresponding value function satisfies a dynamic programming principle, which leads to a system of quasi-variational inequalities (QVIs). Next, we give an extension where the model parameters are not known a priori but are inferred from the costly observations by Bayesian updates. We then prove a comparison principle for a larger class of QVIs, which implies uniqueness of solutions to our proposed problem. We utilise penalty methods to obtain arbitrarily accurate solutions. Finally, we perform numerical experiments on three applications which illustrate our framework.
Bayesian approaches are appealing for constrained inference problems by allowing a probabilistic characterization of uncertainty, while providing a computational machinery for incorporating complex constraints in hierarchical models. However, the usual Bayesian strategy of placing a prior on the constrained space and conducting posterior computation with Markov chain Monte Carlo algorithms is often intractable. An alternative is to conduct inference for a less constrained posterior and project samples to the constrained space through a minimal distance mapping. We formalize and provide a unifying framework for such posterior projections. For theoretical tractability, we initially focus on constrained parameter spaces corresponding to closed and convex subsets of the original space. We then consider non-convex Stiefel manifolds. We provide a general formulation of projected posteriors in a Bayesian decision-theoretic framework. We show that asymptotic properties of the unconstrained posterior are transferred to the projected posterior, leading to asymptotically correct credible intervals. We demonstrate numerically that projected posteriors can have better performance that competitor approaches in real data examples.
Computational design problems arise in a number of settings, from synthetic biology to computer architectures. In this paper, we aim to solve data-driven model-based optimization (MBO) problems, where the goal is to find a design input that maximizes an unknown objective function provided access to only a static dataset of prior experiments. Such data-driven optimization procedures are the only practical methods in many real-world domains where active data collection is expensive (e.g., when optimizing over proteins) or dangerous (e.g., when optimizing over aircraft designs). Typical methods for MBO that optimize the design against a learned model suffer from distributional shift: it is easy to find a design that "fools" the model into predicting a high value. To overcome this, we propose conservative objective models (COMs), a method that learns a model of the objective function that lower bounds the actual value of the ground-truth objective on out-of-distribution inputs, and uses it for optimization. Structurally, COMs resemble adversarial training methods used to overcome adversarial examples. COMs are simple to implement and outperform a number of existing methods on a wide range of MBO problems, including optimizing protein sequences, robot morphologies, neural network weights, and superconducting materials.
A core capability of intelligent systems is the ability to quickly learn new tasks by drawing on prior experience. Gradient (or optimization) based meta-learning has recently emerged as an effective approach for few-shot learning. In this formulation, meta-parameters are learned in the outer loop, while task-specific models are learned in the inner-loop, by using only a small amount of data from the current task. A key challenge in scaling these approaches is the need to differentiate through the inner loop learning process, which can impose considerable computational and memory burdens. By drawing upon implicit differentiation, we develop the implicit MAML algorithm, which depends only on the solution to the inner level optimization and not the path taken by the inner loop optimizer. This effectively decouples the meta-gradient computation from the choice of inner loop optimizer. As a result, our approach is agnostic to the choice of inner loop optimizer and can gracefully handle many gradient steps without vanishing gradients or memory constraints. Theoretically, we prove that implicit MAML can compute accurate meta-gradients with a memory footprint that is, up to small constant factors, no more than that which is required to compute a single inner loop gradient and at no overall increase in the total computational cost. Experimentally, we show that these benefits of implicit MAML translate into empirical gains on few-shot image recognition benchmarks.
This paper addresses the problem of formally verifying desirable properties of neural networks, i.e., obtaining provable guarantees that neural networks satisfy specifications relating their inputs and outputs (robustness to bounded norm adversarial perturbations, for example). Most previous work on this topic was limited in its applicability by the size of the network, network architecture and the complexity of properties to be verified. In contrast, our framework applies to a general class of activation functions and specifications on neural network inputs and outputs. We formulate verification as an optimization problem (seeking to find the largest violation of the specification) and solve a Lagrangian relaxation of the optimization problem to obtain an upper bound on the worst case violation of the specification being verified. Our approach is anytime i.e. it can be stopped at any time and a valid bound on the maximum violation can be obtained. We develop specialized verification algorithms with provable tightness guarantees under special assumptions and demonstrate the practical significance of our general verification approach on a variety of verification tasks.
Network embedding has attracted considerable research attention recently. However, the existing methods are incapable of handling billion-scale networks, because they are computationally expensive and, at the same time, difficult to be accelerated by distributed computing schemes. To address these problems, we propose RandNE, a novel and simple billion-scale network embedding method. Specifically, we propose a Gaussian random projection approach to map the network into a low-dimensional embedding space while preserving the high-order proximities between nodes. To reduce the time complexity, we design an iterative projection procedure to avoid the explicit calculation of the high-order proximities. Theoretical analysis shows that our method is extremely efficient, and friendly to distributed computing schemes without any communication cost in the calculation. We demonstrate the efficacy of RandNE over state-of-the-art methods in network reconstruction and link prediction tasks on multiple datasets with different scales, ranging from thousands to billions of nodes and edges.
In this paper, we propose an improved quantitative evaluation framework for Generative Adversarial Networks (GANs) on generating domain-specific images, where we improve conventional evaluation methods on two levels: the feature representation and the evaluation metric. Unlike most existing evaluation frameworks which transfer the representation of ImageNet inception model to map images onto the feature space, our framework uses a specialized encoder to acquire fine-grained domain-specific representation. Moreover, for datasets with multiple classes, we propose Class-Aware Frechet Distance (CAFD), which employs a Gaussian mixture model on the feature space to better fit the multi-manifold feature distribution. Experiments and analysis on both the feature level and the image level were conducted to demonstrate improvements of our proposed framework over the recently proposed state-of-the-art FID method. To our best knowledge, we are the first to provide counter examples where FID gives inconsistent results with human judgments. It is shown in the experiments that our framework is able to overcome the shortness of FID and improves robustness. Code will be made available.
Robust estimation is much more challenging in high dimensions than it is in one dimension: Most techniques either lead to intractable optimization problems or estimators that can tolerate only a tiny fraction of errors. Recent work in theoretical computer science has shown that, in appropriate distributional models, it is possible to robustly estimate the mean and covariance with polynomial time algorithms that can tolerate a constant fraction of corruptions, independent of the dimension. However, the sample and time complexity of these algorithms is prohibitively large for high-dimensional applications. In this work, we address both of these issues by establishing sample complexity bounds that are optimal, up to logarithmic factors, as well as giving various refinements that allow the algorithms to tolerate a much larger fraction of corruptions. Finally, we show on both synthetic and real data that our algorithms have state-of-the-art performance and suddenly make high-dimensional robust estimation a realistic possibility.
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