With latent variables, stochastic recurrent models have achieved state-of-the-art performance in modeling sound-wave sequence. However, opposite results are also observed in other domains, where standard recurrent networks often outperform stochastic models. To better understand this discrepancy, we re-examine the roles of latent variables in stochastic recurrent models for speech density estimation. Our analysis reveals that under the restriction of fully factorized output distribution in previous evaluations, the stochastic models were implicitly leveraging intra-step correlation but the standard recurrent baselines were prohibited to do so, resulting in an unfair comparison. To correct the unfairness, we remove such restriction in our re-examination, where all the models can explicitly leverage intra-step correlation with an auto-regressive structure. Over a diverse set of sequential data, including human speech, MIDI music, handwriting trajectory and frame-permuted speech, our results show that stochastic recurrent models fail to exhibit any practical advantage despite the claimed theoretical superiority. In contrast, standard recurrent models equipped with an auto-regressive output distribution consistently perform better, significantly advancing the state-of-the-art results on three speech datasets.

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.

We propose to meta-learn causal structures based on how fast a learner adapts to new distributions arising from sparse distributional changes, e.g. due to interventions, actions of agents and other sources of non-stationarities. We show that under this assumption, the correct causal structural choices lead to faster adaptation to modified distributions because the changes are concentrated in one or just a few mechanisms when the learned knowledge is modularized appropriately. This leads to sparse expected gradients and a lower effective number of degrees of freedom needing to be relearned while adapting to the change. It motivates using the speed of adaptation to a modified distribution as a meta-learning objective. We demonstrate how this can be used to determine the cause-effect relationship between two observed variables. The distributional changes do not need to correspond to standard interventions (clamping a variable), and the learner has no direct knowledge of these interventions. We show that causal structures can be parameterized via continuous variables and learned end-to-end. We then explore how these ideas could be used to also learn an encoder that would map low-level observed variables to unobserved causal variables leading to faster adaptation out-of-distribution, learning a representation space where one can satisfy the assumptions of independent mechanisms and of small and sparse changes in these mechanisms due to actions and non-stationarities.

Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace costly and mission-critical experiments by models, a high mean accuracy is not enough: Outliers can derail a discovery campaign, thus models need reliably predict when it will fail, even when the training data is biased; experiments are expensive, thus models need to be data-efficient and suggest informative training sets using active learning. We show that uncertainty quantification and active learning can be achieved by Bayesian semi-supervised graph convolutional neural networks. The Bayesian approach estimates uncertainty in a statistically principled way through sampling from the posterior distribution. Semi-supervised learning disentangles representation learning and regression, keeping uncertainty estimates accurate in the low data limit and allowing the model to start active learning from a small initial pool of training data. Our study highlights the promise of Bayesian deep learning for chemistry.

Machine Learning is an important sub-field of the Artificial Intelligence and it has been become a very critical task to train Machine Learning techniques via effective method or techniques. Recently, researchers try to use alternative techniques to improve ability of Machine Learning techniques. Moving from the explanations, objective of this study is to introduce a novel SVM-CoDOA (Cognitive Development Optimization Algorithm trained Support Vector Machines) system for general medical diagnosis. In detail, the system consists of a SVM, which is trained by CoDOA, a newly developed optimization algorithm. As it is known, use of optimization algorithms is an essential task to train and improve Machine Learning techniques. In this sense, the study has provided a medical diagnosis oriented problem scope in order to show effectiveness of the SVM-CoDOA hybrid formation.

A considerable proportion of research on Bayesian machine learning concerns itself with the fundamental task of inference, developing techniques for an efficient and accurate approximation of the posterior distribution p(θ D) of the model parameters θ conditional on observed data D. However, in most cases, this is not the end goal in itself. Instead, we eventually want to solve a decision problem of some kind and merely use the posterior distribution as a summary of the information provided by the data and the modeling assumptions. For example, we may want to decide to automatically shut down a process to avoid costs associated with its potential failure, yet might not necessarily care about whether we model all aspects of the process accurately. The focus on inference is justified by Bayesian decision theory Berger (1985). It formalizes the notion that the posterior distribution is sufficient for making optimal decisions under a utility. This is achieved by selecting decisions that maximize the expected utility, computed by integrating over the posterior.

One of the most common and studied problem in machine learning is classification. While conventional algorithms for supervised classification rely on the determination of a function from features to labels, we propose a different approach based on the estimation of a probabilistic transformation from features to labels. Indeed, we determine a conditional probability distribution of the labels given the features and then features are classified as labels following such distribution. In order to compute the conditional distribution, we follow a robust minimax approach, minimizing the worst-case expectation of the 0-1 loss. By doing so, we find the probabilistic transformation which achieves the minimum risk against an uncertainty set consistent with the training data. We show numerical results obtained by an implementation in python of this method and we compare its performance with state of the art techniques.

Binary Tree – a tree data structure where each node has at most two nodes (left and right nodes) and a data element. The topmost node of the tree is the root node. Bayes' Theorem – named after 18th century British mathematician Thomas Bayes, it is a formula for determining conditional probability Eigenvalue – any number such that a given matrix minus that number times the identity matrix has zero determinant. Eigenvector - a vector which when operated on by a given operator gives a scalar multiple of itself. Fourier transform – named after French mathematician Joseph Fourier, it's a method for converting a time function into one expressed in terms of frequency

It is known that the Langevin dynamics used in MCMC is the gradient flow of the KL divergence on the Wasserstein space, which helps convergence analysis and inspires recent particle-based variational inference methods (ParVIs). But no more MCMC dynamics is understood in this way. In this work, by developing novel concepts, we propose a theoretical framework that recognizes a general MCMC dynamics as the fiber-gradient Hamiltonian flow on the Wasserstein space of a fiber-Riemannian Poisson manifold. The "conservation + convergence" structure of the flow gives a clear picture on the behavior of general MCMC dynamics. We analyse existing MCMC instances under the framework. The framework also enables ParVI simulation of MCMC dynamics, which enriches the ParVI family with more efficient dynamics, and also adapts ParVI advantages to MCMCs. We develop two ParVI methods for a particular MCMC dynamics and demonstrate the benefits in experiments.

We present a particle flow realization of Bayes' rule, where an ODE-based neural operator is used to transport particles from a prior to its posterior after a new observation. We prove that such an ODE operator exists and its neural parameterization can be trained in a meta-learning framework, allowing this operator to reason about the effect of an individual observation on the posterior, and thus generalize across different priors, observations and to online Bayesian inference. We demonstrated the generalization ability of our particle flow Bayes operator in several canonical and high dimensional examples.