The links between genetic algorithms and population-based Markov Chain Monte Carlo (MCMC) methods are explored. Genetic algorithms (GAs) are well-known for their capability to optimize functions of discretevalued variables, but the MCMC interpretation allows GA variants to be used for sampling discrete spaces (e.g. in Bayesian inference for machine learning). The GA crossover and mutation operators are modi ed to provide valid MCMC samples, and a new \exclusive-or" operator is introduced as an alternative way to recombine population members. This is shown to improve sampling performance in a medical diagnostic problem domain. The sampler can also be used within simulated annealing to provide a global optimizer that is similar to a GA in structure but has known convergence properties.
We introduce a new family of particle evolution samplers suitable for constrained domains and non-Euclidean geometries. Stein Variational Mirror Descent and Mirrored Stein Variational Gradient Descent minimize the Kullback-Leibler (KL) divergence to constrained target distributions by evolving particles in a dual space defined by a mirror map. Stein Variational Natural Gradient exploits non-Euclidean geometry to more efficiently minimize the KL divergence to unconstrained targets. We derive these samplers from a new class of mirrored Stein operators and adaptive kernels developed in this work. We demonstrate that these new samplers yield accurate approximations to distributions on the simplex, deliver valid confidence intervals in post-selection inference, and converge more rapidly than prior methods in large-scale unconstrained posterior inference. Finally, we establish the convergence of our new procedures under verifiable conditions on the target distribution.
This work tackles the issue of fairness in the context of generative procedures, such as image super-resolution, which entail different definitions from the standard classification setting. Moreover, while traditional group fairness definitions are typically defined with respect to specified protected groups -- camouflaging the fact that these groupings are artificial and carry historical and political motivations -- we emphasize that there are no ground truth identities. For instance, should South and East Asians be viewed as a single group or separate groups? Should we consider one race as a whole or further split by gender? Choosing which groups are valid and who belongs in them is an impossible dilemma and being "fair" with respect to Asians may require being "unfair" with respect to South Asians. This motivates the introduction of definitions that allow algorithms to be \emph{oblivious} to the relevant groupings. We define several intuitive notions of group fairness and study their incompatibilities and trade-offs. We show that the natural extension of demographic parity is strongly dependent on the grouping, and \emph{impossible} to achieve obliviously. On the other hand, the conceptually new definition we introduce, Conditional Proportional Representation, can be achieved obliviously through Posterior Sampling. Our experiments validate our theoretical results and achieve fair image reconstruction using state-of-the-art generative models.
Treatment effect estimation from observational data is a fundamental problem in causal inference. There are two very different schools of thought that have tackled this problem. On one hand, Pearlian framework commonly assumes structural knowledge (provided by an expert) in form of directed acyclic graphs and provides graphical criteria such as back-door criterion to identify valid adjustment sets. On other hand, potential outcomes (PO) framework commonly assumes that all observed features satisfy ignorability (i.e., no hidden confounding), which in general is untestable. In prior works that attempted to bridge these frameworks, there is an observational criteria to identify an anchor variable and if a subset of covariates (not involving the anchor variable) passes a suitable conditional independence criteria, then that subset is a valid back-door. Our main result strengthens these prior results by showing that under a different expert-driven structural knowledge -- that one variable is a direct causal parent of treatment variable -- remarkably, testing for subsets (not involving the known parent variable) that are valid back-doors is equivalent to an invariance test. Importantly, we also cover the non-trivial case where entire set of observed features is not ignorable (generalizing the PO framework) without requiring knowledge of all parents of treatment variable. Our key technical idea involves generation of a synthetic sub-sampling (or environment) variable that is a function of the known parent variable. In addition to designing an invariance test, this sub-sampling variable allows us to leverage Invariant Risk Minimization, and thus, connects finding valid adjustments (in non-ignorable observational setting) to representation learning. We demonstrate effectiveness and tradeoffs of our approaches on a variety of synthetic data as well as real causal effect estimation benchmarks.
Differential privacy is a restriction on data processing algorithms that provides strong confidentiality guarantees for individual records in the data. However, research on proper statistical inference, that is, research on properly quantifying the uncertainty of the (noisy) sample estimate regarding the true value in the population, is currently still limited. This paper proposes and evaluates several strategies to compute valid differentially private confidence intervals for the median. Instead of computing a differentially private point estimate and deriving its uncertainty, we directly estimate the interval bounds and discuss why this approach is superior if ensuring privacy is important. We also illustrate that addressing both sources of uncertainty--the error from sampling and the error from protecting the output--simultaneously should be preferred over simpler approaches that incorporate the uncertainty in a sequential fashion. We evaluate the performance of the different algorithms under various parameter settings in extensive simulation studies and demonstrate how the findings could be applied in practical settings using data from the 1940 Decennial Census.
Many scientific datasets are compositional in nature. Important biological examples include species abundances in ecology, cell-type compositions derived from single-cell sequencing data, and amplicon abundance data in microbiome research. Here, we provide a causal view on compositional data in an instrumental variable setting where the composition acts as the cause. First, we crisply articulate potential pitfalls for practitioners regarding the interpretation of compositional causes from the viewpoint of interventions and warn against attributing causal meaning to common summary statistics such as diversity indices in microbiome data analysis. We then advocate for and develop multivariate methods using statistical data transformations and regression techniques that take the special structure of the compositional sample space into account while still yielding scientifically interpretable results. In a comparative analysis on synthetic and real microbiome data we show the advantages and limitations of our proposal. We posit that our analysis provides a useful framework and guidance for valid and informative cause-effect estimation in the context of compositional data.
Multi-armed bandits (MAB) provide a principled online learning approach to attain the balance between exploration and exploitation. Due to the superior performance and low feedback learning without the learning to act in multiple situations, Multi-armed Bandits drawing widespread attention in applications ranging such as recommender systems. Likewise, within the recommender system, collaborative filtering (CF) is arguably the earliest and most influential method in the recommender system. Crucially, new users and an ever-changing pool of recommended items are the challenges that recommender systems need to address. For collaborative filtering, the classical method is training the model offline, then perform the online testing, but this approach can no longer handle the dynamic changes in user preferences which is the so-called cold start. So how to effectively recommend items to users in the absence of effective information? To address the aforementioned problems, a multi-armed bandit based collaborative filtering recommender system has been proposed, named BanditMF. BanditMF is designed to address two challenges in the multi-armed bandits algorithm and collaborative filtering: (1) how to solve the cold start problem for collaborative filtering under the condition of scarcity of valid information, (2) how to solve the sub-optimal problem of bandit algorithms in strong social relations domains caused by independently estimating unknown parameters associated with each user and ignoring correlations between users.
This paper presents a framework for assessing data and metadata quality within Open Data portals. Although a few benchmark frameworks already exist for this purpose, they are not yet detailed enough in both breadth and depth to make valid statements about the actual discoverability and accessibility of publicly available data collections. To address this research gap, we have designed a quality framework that is able to evaluate data quality in Open Data portals on dedicated and fine-grained dimensions, such as interoperability, findability, uniqueness or completeness. Additionally, we propose quality measures that allow for valid assessments regarding cross-portal findability and uniqueness of dataset descriptions. We have validated our novel quality framework for the German Open Data landscape and found out that metadata often still lacks meaningful descriptions and is not yet extensively connected to the Semantic Web.
We propose a residual randomization procedure designed for robust Lasso-based inference in the high-dimensional setting. Compared to earlier work that focuses on sub-Gaussian errors, the proposed procedure is designed to work robustly in settings that also include heavy-tailed covariates and errors. Moreover, our procedure can be valid under clustered errors, which is important in practice, but has been largely overlooked by earlier work. Through extensive simulations, we illustrate our method's wider range of applicability as suggested by theory. In particular, we show that our method outperforms state-of-art methods in challenging, yet more realistic, settings where the distribution of covariates is heavy-tailed or the sample size is small, while it remains competitive in standard, "well behaved" settings previously studied in the literature.
This paper addresses the domain shift problem for segmentation. As a solution, we propose OLVA, a novel and lightweight unsupervised domain adaptation method based on a Variational Auto-Encoder (VAE) and Optimal Transport (OT) theory. Thanks to the VAE, our model learns a shared cross-domain latent space that follows a normal distribution, which reduces the domain shift. To guarantee valid segmentations, our shared latent space is designed to model the shape rather than the intensity variations. We further rely on an OT loss to match and align the remaining discrepancy between the two domains in the latent space. We demonstrate OLVA's effectiveness for the segmentation of multiple cardiac structures on the public Multi-Modality Whole Heart Segmentation (MM-WHS) dataset, where the source domain consists of annotated 3D MR images and the unlabelled target domain of 3D CTs. Our results show remarkable improvements with an additional margin of 12.5\% dice score over concurrent generative training approaches.
Many supervised learning problems involve high-dimensional data such as images, text, or graphs. In order to make efficient use of data, it is often useful to leverage certain geometric priors in the problem at hand, such as invariance to translations, permutation subgroups, or stability to small deformations. We study the sample complexity of learning problems where the target function presents such invariance and stability properties, by considering spherical harmonic decompositions of such functions on the sphere. We provide non-parametric rates of convergence for kernel methods, and show improvements in sample complexity by a factor equal to the size of the group when using an invariant kernel over the group, compared to the corresponding non-invariant kernel. These improvements are valid when the sample size is large enough, with an asymptotic behavior that depends on spectral properties of the group. Finally, these gains are extended beyond invariance groups to also cover geometric stability to small deformations, modeled here as subsets (not necessarily subgroups) of permutations.
This paper summarizes our entries to both subtasks of the first DialDoc shared task which focuses on the agent response prediction task in goal-oriented document-grounded dialogs. The task is split into two subtasks: predicting a span in a document that grounds an agent turn and generating an agent response based on a dialog and grounding document. In the first subtask, we restrict the set of valid spans to the ones defined in the dataset, use a biaffine classifier to model spans, and finally use an ensemble of different models. For the second subtask, we use a cascaded model which grounds the response prediction on the predicted span instead of the full document. With these approaches, we obtain significant improvements in both subtasks compared to the baseline.
In knowledge graph embedding, the theoretical relationship between the softmax cross-entropy and negative sampling loss functions has not been investigated. This makes it difficult to fairly compare the results of the two different loss functions. We attempted to solve this problem by using the Bregman divergence to provide a unified interpretation of the softmax cross-entropy and negative sampling loss functions. Under this interpretation, we can derive theoretical findings for fair comparison. Experimental results on the FB15k-237 and WN18RR datasets show that the theoretical findings are valid in practical settings.
In this paper, we develop a method to assess the sensitivity of local average treatment effect estimates to potential violations of the monotonicity assumption of Imbens and Angrist (1994). We parameterize the degree to which monotonicity is violated using two sensitivity parameters: the first one determines the share of defiers in the population, and the second one measures differences in the distributions of outcomes between compliers and defiers. For each pair of values of these sensitivity parameters, we derive sharp bounds on the outcome distributions of compliers in the first-order stochastic dominance sense. We identify the robust region that is the set of all values of sensitivity parameters for which a given empirical conclusion, e.g. that the local average treatment effect is positive, is valid. Researchers can assess the credibility of their conclusion by evaluating whether all the plausible sensitivity parameters lie in the robust region. We obtain confidence sets for the robust region through a bootstrap procedure and illustrate the sensitivity analysis in an empirical application. We also extend this framework to analyze treatment effects of the entire population.
Over the past decades, many individual nonconvex methods have been proposed to achieve better sparse recovery performance in various scenarios. However, how to construct a valid nonconvex regularization function remains open in practice. In this paper, we fill in this gap by presenting a unified framework for constructing the nonconvex regularization based on the probability density function. Meanwhile, a new nonconvex sparse recovery method constructed via the Weibull distribution is studied.
Today's advanced Reinforcement Learning algorithms produce black-box policies, that are often difficult to interpret and trust for a person. We introduce a policy distilling algorithm, building on the CN2 rule mining algorithm, that distills the policy into a rule-based decision system. At the core of our approach is the fact that an RL process does not just learn a policy, a mapping from states to actions, but also produces extra meta-information, such as action values indicating the quality of alternative actions. This meta-information can indicate whether more than one action is near-optimal for a certain state. We extend CN2 to make it able to leverage knowledge about equally-good actions to distill the policy into fewer rules, increasing its interpretability by a person. Then, to ensure that the rules explain a valid, non-degenerate policy, we introduce a refinement algorithm that fine-tunes the rules to obtain good performance when executed in the environment. We demonstrate the applicability of our algorithm on the Mario AI benchmark, a complex task that requires modern reinforcement learning algorithms including neural networks. The explanations we produce capture the learned policy in only a few rules, that allow a person to understand what the black-box agent learned. Source code: https://gitlab.ai.vub.ac.be/yocoppen/svcn2
Bayesian neural networks that incorporate data augmentation implicitly use a ``randomly perturbed log-likelihood [which] does not have a clean interpretation as a valid likelihood function'' (Izmailov et al. 2021). Here, we provide several approaches to developing principled Bayesian neural networks incorporating data augmentation. We introduce a ``finite orbit'' setting which allows likelihoods to be computed exactly, and give tight multi-sample bounds in the more usual ``full orbit'' setting. These models cast light on the origin of the cold posterior effect. In particular, we find that the cold posterior effect persists even in these principled models incorporating data augmentation. This suggests that the cold posterior effect cannot be dismissed as an artifact of data augmentation using incorrect likelihoods.
Hand pose estimation is difficult due to different environmental conditions, object- and self-occlusion as well as diversity in hand shape and appearance. Exhaustively covering this wide range of factors in fully annotated datasets has remained impractical, posing significant challenges for generalization of supervised methods. Embracing this challenge, we propose to combine ideas from adversarial training and motion modelling to tap into unlabeled videos. To this end we propose what to the best of our knowledge is the first motion model for hands and show that an adversarial formulation leads to better generalization properties of the hand pose estimator via semi-supervised training on unlabeled video sequences. In this setting, the pose predictor must produce a valid sequence of hand poses, as determined by a discriminative adversary. This adversary reasons both on the structural as well as temporal domain, effectively exploiting the spatio-temporal structure in the task. The main advantage of our approach is that we can make use of unpaired videos and joint sequence data both of which are much easier to attain than paired training data. We perform extensive evaluation, investigating essential components needed for the proposed framework and empirically demonstrate in two challenging settings that the proposed approach leads to significant improvements in pose estimation accuracy. In the lowest label setting, we attain an improvement of $40\%$ in absolute mean joint error.
Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural networks (DNNs) to expand their candidate solutions, i.e., adding new reactions to reaction pathways. However, the existing works on this line are suboptimal; the retrosynthetic planning problem requires the reaction pathways to be (a) represented by real-world reactions and (b) executable using "building block" molecules, yet the DNNs expand reaction pathways without fully incorporating such requirements. Motivated by this, we propose an end-to-end framework for directly training the DNNs towards generating reaction pathways with the desirable properties. Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself. We also propose a novel reaction augmentation scheme based on a forward reaction model. Our experiments demonstrate that our scheme significantly improves the success rate of solving the retrosynthetic problem from 86.84% to 96.32% while maintaining the performance of DNN for predicting valid reactions.
Neural-based multi-task learning has been successfully used in many real-world large-scale applications such as recommendation systems. For example, in movie recommendations, beyond providing users movies which they tend to purchase and watch, the system might also optimize for users liking the movies afterwards. With multi-task learning, we aim to build a single model that learns these multiple goals and tasks simultaneously. However, the prediction quality of commonly used multi task models is often sensitive to the relationships between tasks. It is therefore important to study the modeling tradeoffs between task-specific objectives and inter-task relationships. In this work, we propose a novel multi-task learning approach, Multi-gate Mixture-of-Experts (MMoE), which explicitly learns to model task relationships from data. We adapt the Mixture-of-Experts (MoE) structure to multi-task learning by sharing the expert submodels across all tasks, while also having a gating network trained to optimize each task. To validate our approach on data with different levels of task relatedness, we first apply it to a synthetic dataset where we control the task relatedness. We show that the proposed approach performs better than baseline methods when the tasks are less related. We also show that the MMoE structure results in an additional trainability benefit, depending on different levels of randomness in the training data and model initialization. Furthermore, we demonstrate the performance improvements by MMoE on real tasks including a binary classification benchmark, and a large-scale content recommendation system at Google.