U-Clip is a simple amendment to gradient clipping that can be applied to any iterative gradient optimization algorithm. Like regular clipping, U-Clip involves using gradients that are clipped to a prescribed size (e.g. with component wise or norm based clipping) but instead of discarding the clipped portion of the gradient, U-Clip maintains a buffer of these values that is added to the gradients on the next iteration (before clipping). We show that the cumulative bias of the U-Clip updates is bounded by a constant. This implies that the clipped updates are unbiased on average. Convergence follows via a lemma that guarantees convergence with updates $u_i$ as long as $\sum_{i=1}^t (u_i - g_i) = o(t)$ where $g_i$ are the gradients. Extensive experimental exploration is performed on CIFAR10 with further validation given on ImageNet.

The R package DynForest implements random forests for predicting a categorical or a (multiple causes) time-to-event outcome based on time-fixed and time-dependent predictors. Through the random forests, the time-dependent predictors can be measured with error at subject-specific times, and they can be endogeneous (i.e., impacted by the outcome process). They are modeled internally using flexible linear mixed models (thanks to lcmm package) with time-associations pre-specified by the user. DynForest computes dynamic predictions that take into account all the information from time-fixed and time-dependent predictors. DynForest also provides information about the most predictive variables using variable importance and minimal depth. Variable importance can also be computed on groups of variables. To display the results, several functions are available such as summary and plot functions. This paper aims to guide the user with a step-by-step example of the different functions for fitting random forests within DynForest.

Connected decision boundaries are useful in several tasks like image segmentation, clustering, alpha-shape or defining a region in nD-space. However, the machine learning literature lacks methods for generating connected decision boundaries using neural networks. Thresholding an invex function, a generalization of a convex function, generates such decision boundaries. This paper presents two methods for constructing invex functions using neural networks. The first approach is based on constraining a neural network with Gradient Clipped-Gradient Penality (GCGP), where we clip and penalise the gradients. In contrast, the second one is based on the relationship of the invex function to the composition of invertible and convex functions. We employ connectedness as a basic interpretation method and create connected region-based classifiers. We show that multiple connected set based classifiers can approximate any classification function. In the experiments section, we use our methods for classification tasks using an ensemble of 1-vs-all models as well as using a single multiclass model on larger-scale datasets. The experiments show that connected set-based classifiers do not pose any disadvantage over ordinary neural network classifiers, but rather, enhance their interpretability. We also did an extensive study on the properties of invex function and connected sets for interpretability and network morphism with experiments on simulated and real-world data sets. Our study suggests that invex function is fundamental to understanding and applying locality and connectedness of input space which is useful for various downstream tasks.

Image-based environment perception is an important component especially for driver assistance systems or autonomous driving. In this scope, modern neuronal networks are used to identify multiple objects as well as the according position and size information within a single frame. The performance of such an object detection model is important for the overall performance of the whole system. However, a detection model might also predict these objects under a certain degree of uncertainty. [...] In this work, we examine the semantic uncertainty (which object type?) as well as the spatial uncertainty (where is the object and how large is it?). We evaluate if the predicted uncertainties of an object detection model match with the observed error that is achieved on real-world data. In the first part of this work, we introduce the definition for confidence calibration of the semantic uncertainty in the context of object detection, instance segmentation, and semantic segmentation. We integrate additional position information in our examinations to evaluate the effect of the object's position on the semantic calibration properties. Besides measuring calibration, it is also possible to perform a post-hoc recalibration of semantic uncertainty that might have turned out to be miscalibrated. [...] The second part of this work deals with the spatial uncertainty obtained by a probabilistic detection model. [...] We review and extend common calibration methods so that it is possible to obtain parametric uncertainty distributions for the position information in a more flexible way. In the last part, we demonstrate a possible use-case for our derived calibration methods in the context of object tracking. [...] We integrate our previously proposed calibration techniques and demonstrate the usefulness of semantic and spatial uncertainty calibration in a subsequent process. [...]

This paper takes an initial step to systematically investigate the generalization bounds of algorithms for solving nonconvex-(strongly)-concave (NC-SC/NC-C) stochastic minimax optimization measured by the stationarity of primal functions. We first establish algorithm-agnostic generalization bounds via uniform convergence between the empirical minimax problem and the population minimax problem. The sample complexities for achieving $\epsilon$-generalization are $\tilde{\mathcal{O}}(d\kappa^2\epsilon^{-2})$ and $\tilde{\mathcal{O}}(d\epsilon^{-4})$ for NC-SC and NC-C settings, respectively, where $d$ is the dimension and $\kappa$ is the condition number. We further study the algorithm-dependent generalization bounds via stability arguments of algorithms. In particular, we introduce a novel stability notion for minimax problems and build a connection between generalization bounds and the stability notion. As a result, we establish algorithm-dependent generalization bounds for stochastic gradient descent ascent (SGDA) algorithm and the more general sampling-determined algorithms.

The study of molecule-target interaction is quite important for drug discovery in terms of target identification, hit identification, pathway study, drug-drug interaction, etc. Most existing methodologies utilize either biomedical network information or molecule structural features to predict potential interaction link. However, the biomedical network information based methods usually suffer from cold start problem, while structure based methods often give limited performance due to the structure/interaction assumption and data quality. To address these issues, we propose a pseudo-siamese Graph Neural Network method, namely MTINet+, which learns both biomedical network topological and molecule structural/chemical information as representations to predict potential interaction of given molecule and target pair. In MTINet+, 1-hop subgraphs of given molecule and target pair are extracted from known interaction of biomedical network as topological information, meanwhile the molecule structural and chemical attributes are processed as molecule information. MTINet+ learns these two types of information as embedding features for predicting the pair link. In the experiments of different molecule-target interaction tasks, MTINet+ significantly outperforms over the state-of-the-art baselines. In addition, in our designed network sparsity experiments , MTINet+ shows strong robustness against different sparse biomedical networks.

Structural time series models are state space models for time series data. They are constructed in terms of components each of which has a direct interpretation. For example, one may consider a decomposition in which a series can be seen as the sum of trend and regression components. The multivariate Bayesian structural time series (MBSTS) model (Qiu et al., 2018) is a generalized version of many structural time series models and is constructed as the sum of a trend component, a seasonal component, a cycle component, a regression component, and an error term, where each component provides an independent and additional effect. Users have flexibility in choosing these components and are free to construct their specific forms, for example adding on a regression component with predictors generated through data mining as that in (Jammalamadaka et al., 2019). The MBSTS model uses the Bayes selection technique via Markov chain Monte Carlo (MCMC) methods to select among a set of contemporary predictors, thus one does not need to commit to a fixed set of predictors. Specifically, the variable selection technique uses a "spike and slab" approach, through which a different set of predictors can be selected in each MCMC iteration. Then important predictors will be selected according to their overall frequency of numbers being selected over the total number of MCMC iterations. The multivariate structure and the Bayesian framework allow the model to take advantage of the association structure among target series.

Human-AI complementarity is important when neither the algorithm nor the human yields dominant performance across all instances in a given context. Recent work that explored human-AI collaboration has considered decisions that correspond to classification tasks. However, in many important contexts where humans can benefit from AI complementarity, humans undertake course of action. In this paper, we propose a framework for a novel human-AI collaboration for selecting advantageous course of action, which we refer to as Learning Complementary Policy for Human-AI teams (\textsc{lcp-hai}). Our solution aims to exploit the human-AI complementarity to maximize decision rewards by learning both an algorithmic policy that aims to complement humans by a routing model that defers decisions to either a human or the AI to leverage the resulting complementarity. We then extend our approach to leverage opportunities and mitigate risks that arise in important contexts in practice: 1) when a team is composed of multiple humans with differential and potentially complementary abilities, 2) when the observational data includes consistent deterministic actions, and 3) when the covariate distribution of future decisions differ from that in the historical data. We demonstrate the effectiveness of our proposed methods using data on real human responses and semi-synthetic, and find that our methods offer reliable and advantageous performance across setting, and that it is superior to when either the algorithm or the AI make decisions on their own. We also find that the extensions we propose effectively improve the robustness of the human-AI collaboration performance in the presence of different challenging settings.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

This paper considers doing quantile regression on censored data using neural networks (NNs). This adds to the survival analysis toolkit by allowing direct prediction of the target variable, along with a distribution-free characterisation of uncertainty, using a flexible function approximator. We begin by showing how an algorithm popular in linear models can be applied to NNs. However, the resulting procedure is inefficient, requiring sequential optimisation of an individual NN at each desired quantile. Our major contribution is a novel algorithm that simultaneously optimises a grid of quantiles output by a single NN. To offer theoretical insight into our algorithm, we show firstly that it can be interpreted as a form of expectation-maximisation, and secondly that it exhibits a desirable `self-correcting' property. Experimentally, the algorithm produces quantiles that are better calibrated than existing methods on 10 out of 12 real datasets.