arXiv subjects

Agustinus Kristiadi

Publications and source records attributed to Agustinus Kristiadi.

33 records · Page 2Linked to original sources

arXiv2024

Preventing Arbitrarily High Confidence on Far-Away Data in Point-Estimated Discriminative Neural Networks

Discriminatively trained, deterministic neural networks are the de facto choice for classification problems. However, even though they achieve state-of-the-art results on in-domain test sets, they tend to be overconfident on out-of-distribution (OOD) data. For instance, ReLU networks - a popular class of neural network architectures - have been shown to almost always yield high confidence predictions when the test data are far away from the training set, even when they are trained with OOD data. We overcome this problem by adding a term to the output of the neural network that corresponds to the logit of an extra class, that we design to dominate the logits of the original classes as we move away from the training data.This technique provably prevents arbitrarily high confidence on far-away test data while maintaining a simple discriminative point-estimate training. Evaluation on various benchmarks demonstrates strong performance against competitive baselines on both far-away and realistic OOD data.

cs.LG↗

arXiv2023

The Geometry of Neural Nets' Parameter Spaces Under Reparametrization

Model reparametrization, which follows the change-of-variable rule of calculus, is a popular way to improve the training of neural nets. But it can also be problematic since it can induce inconsistencies in, e.g., Hessian-based flatness measures, optimization trajectories, and modes of probability densities. This complicates downstream analyses: e.g. one cannot definitively relate flatness with generalization since arbitrary reparametrization changes their relationship. In this work, we study the invariance of neural nets under reparametrization from the perspective of Riemannian geometry. From this point of view, invariance is an inherent property of any neural net if one explicitly represents the metric and uses the correct associated transformation rules. This is important since although the metric is always present, it is often implicitly assumed as identity, and thus dropped from the notation, then lost under reparametrization. We discuss implications for measuring the flatness of minima, optimization, and for probability-density maximization. Finally, we explore some interesting directions where invariance is useful.

cs.LG↗

arXiv2023

Promises and Pitfalls of the Linearized Laplace in Bayesian Optimization

The linearized-Laplace approximation (LLA) has been shown to be effective and efficient in constructing Bayesian neural networks. It is theoretically compelling since it can be seen as a Gaussian process posterior with the mean function given by the neural network's maximum-a-posteriori predictive function and the covariance function induced by the empirical neural tangent kernel. However, while its efficacy has been studied in large-scale tasks like image classification, it has not been studied in sequential decision-making problems like Bayesian optimization where Gaussian processes -- with simple mean functions and kernels such as the radial basis function -- are the de-facto surrogate models. In this work, we study the usefulness of the LLA in Bayesian optimization and highlight its strong performance and flexibility. However, we also present some pitfalls that might arise and a potential problem with the LLA when the search space is unbounded.

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arXiv2022

Posterior Refinement Improves Sample Efficiency in Bayesian Neural Networks

Monte Carlo (MC) integration is the de facto method for approximating the predictive distribution of Bayesian neural networks (BNNs). But, even with many MC samples, Gaussian-based BNNs could still yield bad predictive performance due to the posterior approximation's error. Meanwhile, alternatives to MC integration tend to be more expensive or biased. In this work, we experimentally show that the key to good MC-approximated predictive distributions is the quality of the approximate posterior itself. However, previous methods for obtaining accurate posterior approximations are expensive and non-trivial to implement. We, therefore, propose to refine Gaussian approximate posteriors with normalizing flows. When applied to last-layer BNNs, it yields a simple \emph{post hoc} method for improving pre-existing parametric approximations. We show that the resulting posterior approximation is competitive with even the gold-standard full-batch Hamiltonian Monte Carlo.

cs.LG↗

arXiv2022

Fast Predictive Uncertainty for Classification with Bayesian Deep Networks

In Bayesian Deep Learning, distributions over the output of classification neural networks are often approximated by first constructing a Gaussian distribution over the weights, then sampling from it to receive a distribution over the softmax outputs. This is costly. We reconsider old work (Laplace Bridge) to construct a Dirichlet approximation of this softmax output distribution, which yields an analytic map between Gaussian distributions in logit space and Dirichlet distributions (the conjugate prior to the Categorical distribution) in the output space. Importantly, the vanilla Laplace Bridge comes with certain limitations. We analyze those and suggest a simple solution that compares favorably to other commonly used estimates of the softmax-Gaussian integral. We demonstrate that the resulting Dirichlet distribution has multiple advantages, in particular, more efficient computation of the uncertainty estimate and scaling to large datasets and networks like ImageNet and DenseNet. We further demonstrate the usefulness of this Dirichlet approximation by using it to construct a lightweight uncertainty-aware output ranking for ImageNet.

cs.LG↗

arXiv2022

Laplace Redux -- Effortless Bayesian Deep Learning

Bayesian formulations of deep learning have been shown to have compelling theoretical properties and offer practical functional benefits, such as improved predictive uncertainty quantification and model selection. The Laplace approximation (LA) is a classic, and arguably the simplest family of approximations for the intractable posteriors of deep neural networks. Yet, despite its simplicity, the LA is not as popular as alternatives like variational Bayes or deep ensembles. This may be due to assumptions that the LA is expensive due to the involved Hessian computation, that it is difficult to implement, or that it yields inferior results. In this work we show that these are misconceptions: we (i) review the range of variants of the LA including versions with minimal cost overhead; (ii) introduce "laplace", an easy-to-use software library for PyTorch offering user-friendly access to all major flavors of the LA; and (iii) demonstrate through extensive experiments that the LA is competitive with more popular alternatives in terms of performance, while excelling in terms of computational cost. We hope that this work will serve as a catalyst to a wider adoption of the LA in practical deep learning, including in domains where Bayesian approaches are not typically considered at the moment.

cs.LG↗

arXiv2022

Discovering Inductive Bias with Gibbs Priors: A Diagnostic Tool for Approximate Bayesian Inference

Full Bayesian posteriors are rarely analytically tractable, which is why real-world Bayesian inference heavily relies on approximate techniques. Approximations generally differ from the true posterior and require diagnostic tools to assess whether the inference can still be trusted. We investigate a new approach to diagnosing approximate inference: the approximation mismatch is attributed to a change in the inductive bias by treating the approximations as exact and reverse-engineering the corresponding prior. We show that the problem is more complicated than it appears to be at first glance, because the solution generally depends on the observation. By reframing the problem in terms of incompatible conditional distributions we arrive at a natural solution: the Gibbs prior. The resulting diagnostic is based on pseudo-Gibbs sampling, which is widely applicable and easy to implement. We illustrate how the Gibbs prior can be used to discover the inductive bias in a controlled Gaussian setting and for a variety of Bayesian models and approximations.

stat.ML↗

arXiv2022

Being a Bit Frequentist Improves Bayesian Neural Networks

Despite their compelling theoretical properties, Bayesian neural networks (BNNs) tend to perform worse than frequentist methods in classification-based uncertainty quantification (UQ) tasks such as out-of-distribution (OOD) detection. In this paper, based on empirical findings in prior works, we hypothesize that this issue is because even recent Bayesian methods have never considered OOD data in their training processes, even though this "OOD training" technique is an integral part of state-of-the-art frequentist UQ methods. To validate this, we treat OOD data as a first-class citizen in BNN training by exploring four different ways of incorporating OOD data into Bayesian inference. We show in extensive experiments that OOD-trained BNNs are competitive to recent frequentist baselines. This work thus provides strong baselines for future work in Bayesian UQ.

cs.LG↗

arXiv2022

An Infinite-Feature Extension for Bayesian ReLU Nets That Fixes Their Asymptotic Overconfidence

A Bayesian treatment can mitigate overconfidence in ReLU nets around the training data. But far away from them, ReLU Bayesian neural networks (BNNs) can still underestimate uncertainty and thus be asymptotically overconfident. This issue arises since the output variance of a BNN with finitely many features is quadratic in the distance from the data region. Meanwhile, Bayesian linear models with ReLU features converge, in the infinite-width limit, to a particular Gaussian process (GP) with a variance that grows cubically so that no asymptotic overconfidence can occur. While this may seem of mostly theoretical interest, in this work, we show that it can be used in practice to the benefit of BNNs. We extend finite ReLU BNNs with infinite ReLU features via the GP and show that the resulting model is asymptotically maximally uncertain far away from the data while the BNNs' predictive power is unaffected near the data. Although the resulting model approximates a full GP posterior, thanks to its structure, it can be applied \emph{post-hoc} to any pre-trained ReLU BNN at a low cost.

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arXiv2021

Mixtures of Laplace Approximations for Improved Post-Hoc Uncertainty in Deep Learning

Deep neural networks are prone to overconfident predictions on outliers. Bayesian neural networks and deep ensembles have both been shown to mitigate this problem to some extent. In this work, we aim to combine the benefits of the two approaches by proposing to predict with a Gaussian mixture model posterior that consists of a weighted sum of Laplace approximations of independently trained deep neural networks. The method can be used post hoc with any set of pre-trained networks and only requires a small computational and memory overhead compared to regular ensembles. We theoretically validate that our approach mitigates overconfidence "far away" from the training data and empirically compare against state-of-the-art baselines on standard uncertainty quantification benchmarks.

cs.LG↗

arXiv2021

Learnable Uncertainty under Laplace Approximations

Laplace approximations are classic, computationally lightweight means for constructing Bayesian neural networks (BNNs). As in other approximate BNNs, one cannot necessarily expect the induced predictive uncertainty to be calibrated. Here we develop a formalism to explicitly "train" the uncertainty in a decoupled way to the prediction itself. To this end, we introduce uncertainty units for Laplace-approximated networks: Hidden units associated with a particular weight structure that can be added to any pre-trained, point-estimated network. Due to their weights, these units are inactive -- they do not affect the predictions. But their presence changes the geometry (in particular the Hessian) of the loss landscape, thereby affecting the network's uncertainty estimates under a Laplace approximation. We show that such units can be trained via an uncertainty-aware objective, improving standard Laplace approximations' performance in various uncertainty quantification tasks.

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arXiv2020

Being Bayesian, Even Just a Bit, Fixes Overconfidence in ReLU Networks

The point estimates of ReLU classification networks---arguably the most widely used neural network architecture---have been shown to yield arbitrarily high confidence far away from the training data. This architecture, in conjunction with a maximum a posteriori estimation scheme, is thus not calibrated nor robust. Approximate Bayesian inference has been empirically demonstrated to improve predictive uncertainty in neural networks, although the theoretical analysis of such Bayesian approximations is limited. We theoretically analyze approximate Gaussian distributions on the weights of ReLU networks and show that they fix the overconfidence problem. Furthermore, we show that even a simplistic, thus cheap, Bayesian approximation, also fixes these issues. This indicates that a sufficient condition for a calibrated uncertainty on a ReLU network is "to be a bit Bayesian". These theoretical results validate the usage of last-layer Bayesian approximation and motivate a range of a fidelity-cost trade-off. We further validate these findings empirically via various standard experiments using common deep ReLU networks and Laplace approximations.

stat.ML↗

arXiv2019

Predictive Uncertainty Quantification with Compound Density Networks

Despite the huge success of deep neural networks (NNs), finding good mechanisms for quantifying their prediction uncertainty is still an open problem. Bayesian neural networks are one of the most popular approaches to uncertainty quantification. On the other hand, it was recently shown that ensembles of NNs, which belong to the class of mixture models, can be used to quantify prediction uncertainty. In this paper, we build upon these two approaches. First, we increase the mixture model's flexibility by replacing the fixed mixing weights by an adaptive, input-dependent distribution (specifying the probability of each component) represented by NNs, and by considering uncountably many mixture components. The resulting class of models can be seen as the continuous counterpart to mixture density networks and is therefore referred to as compound density networks (CDNs). We employ both maximum likelihood and variational Bayesian inference to train CDNs, and empirically show that they yield better uncertainty estimates on out-of-distribution data and are more robust to adversarial examples than the previous approaches.

stat.ML↗

arXiv2019

Incorporating Literals into Knowledge Graph Embeddings

Knowledge graphs, on top of entities and their relationships, contain other important elements: literals. Literals encode interesting properties (e.g. the height) of entities that are not captured by links between entities alone. Most of the existing work on embedding (or latent feature) based knowledge graph analysis focuses mainly on the relations between entities. In this work, we study the effect of incorporating literal information into existing link prediction methods. Our approach, which we name LiteralE, is an extension that can be plugged into existing latent feature methods. LiteralE merges entity embeddings with their literal information using a learnable, parametrized function, such as a simple linear or nonlinear transformation, or a multilayer neural network. We extend several popular embedding models based on LiteralE and evaluate their performance on the task of link prediction. Despite its simplicity, LiteralE proves to be an effective way to incorporate literal information into existing embedding based methods, improving their performance on different standard datasets, which we augmented with their literals and provide as testbed for further research.

cs.AI↗

arXiv2018

Improving Response Selection in Multi-Turn Dialogue Systems by Incorporating Domain Knowledge

Building systems that can communicate with humans is a core problem in Artificial Intelligence. This work proposes a novel neural network architecture for response selection in an end-to-end multi-turn conversational dialogue setting. The architecture applies context level attention and incorporates additional external knowledge provided by descriptions of domain-specific words. It uses a bi-directional Gated Recurrent Unit (GRU) for encoding context and responses and learns to attend over the context words given the latent response representation and vice versa.In addition, it incorporates external domain specific information using another GRU for encoding the domain keyword descriptions. This allows better representation of domain-specific keywords in responses and hence improves the overall performance. Experimental results show that our model outperforms all other state-of-the-art methods for response selection in multi-turn conversations.

cs.AI↗