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Structural identifiability is a property of a differential model with parameters that allows for the parameters to be determined from the model equations in the absence of noise. The method of input-output equations is one method for verifying structural identifiability. This method stands out in its importance because the additional insights it provides can be used to analyze and improve models. However, its complete theoretical grounds and applicability are still to be established. A subtlety and key for this method to work correctly is knowing whether the coefficients of these equations are identifiable. In this paper, to address this, we prove identifiability of the coefficients of input-output equations for types of differential models that often appear in practice, such as linear models with one output and linear compartment models in which, from each compartment, one can reach either a leak or an input. This shows that checking identifiability via input-output equations for these models is legitimate and, as we prove, that the field of identifiable functions is generated by the coefficients of the input-output equations. Finally, we exploit a connection between input-output equations and the transfer function matrix to show that, for a linear compartment model with an input and strongly connected graph, the field of all identifiable functions is generated by the coefficients of the transfer function matrix even if the initial conditions are generic.

Most modern deep reinforcement learning (RL) algorithms are motivated by either the general policy improvement (GPI) or trust-region learning (TRL) frameworks. However, algorithms that strictly respect these theoretical frameworks have proven unscalable. Surprisingly, the only known scalable algorithms violate the GPI/TRL assumptions, e.g. due to required regularisation or other heuristics. The current explanation of their empirical success is essentially by "analogy": they are deemed approximate adaptations of theoretically sound methods. Unfortunately, studies have shown that in practice these algorithms differ greatly from their conceptual ancestors. In contrast, in this paper, we introduce a novel theoretical framework, named Mirror Learning, which provides theoretical guarantees to a large class of algorithms, including TRPO and PPO. While the latter two exploit the flexibility of our framework, GPI and TRL fit in merely as pathologically restrictive or impractical corner cases thereof. This suggests that the empirical performance of state-of-the-art methods is a direct consequence of their theoretical properties, rather than of aforementioned approximate analogies. Mirror learning sets us free to boldly explore novel, theoretically sound RL algorithms, a thus far uncharted wonderland.

Combinatorial optimization lies at the core of many real-world problems. Especially since the rise of graph neural networks (GNNs), the deep learning community has been developing solvers that derive solutions to NP-hard problems by learning the problem-specific solution structure. However, reproducing the results of these publications proves to be difficult. We make three contributions. First, we present an open-source benchmark suite for the NP-hard Maximum Independent Set problem, in both its weighted and unweighted variants. The suite offers a unified interface to various state-of-the-art traditional and machine learning-based solvers. Second, using our benchmark suite, we conduct an in-depth analysis of the popular guided tree search algorithm by Li et al. [NeurIPS 2018], testing various configurations on small and large synthetic and real-world graphs. By re-implementing their algorithm with a focus on code quality and extensibility, we show that the graph convolution network used in the tree search does not learn a meaningful representation of the solution structure, and can in fact be replaced by random values. Instead, the tree search relies on algorithmic techniques like graph kernelization to find good solutions. Thus, the results from the original publication are not reproducible. Third, we extend the analysis to compare the tree search implementations to other solvers, showing that the classical algorithmic solvers often are faster, while providing solutions of similar quality. Additionally, we analyze a recent solver based on reinforcement learning and observe that for this solver, the GNN is responsible for the competitive solution quality.

In this paper, we construct a robust adaptive central-upwind scheme on unstructured triangular grids for two-dimensional shallow water equations with variable density. The method is well-balanced, positivity-preserving, and oscillation-free at the curve where two types of fluid merge. The proposed approach is an extension of the adaptive well-balanced, positivity-preserving scheme developed in Epshteyn and Nguyen (arXiv preprint arXiv:2011.06143, 2020). In particular, to preserve "lake-at-rest" steady states, we utilize the Riemann Solver with appropriately rotated coordinates to obtain the point values in the neighborhood of the fluid interface. In addition, to improve the efficiency of an adaptive method in the multifluid flow, the curve of density discontinuity is reconstructed by using the level set method and volume fraction method. To demonstrate the accuracy, high resolution, and efficiency of the new adaptive central-upwind scheme, several challenging tests for Shallow water models with variable density are performed.

Invariant risk minimization (IRM) has recently emerged as a promising alternative for domain generalization. Nevertheless, the loss function is difficult to optimize for nonlinear classifiers and the original optimization objective could fail when pseudo-invariant features and geometric skews exist. Inspired by IRM, in this paper we propose a novel formulation for domain generalization, dubbed invariant information bottleneck (IIB). IIB aims at minimizing invariant risks for nonlinear classifiers and simultaneously mitigating the impact of pseudo-invariant features and geometric skews. Specifically, we first present a novel formulation for invariant causal prediction via mutual information. Then we adopt the variational formulation of the mutual information to develop a tractable loss function for nonlinear classifiers. To overcome the failure modes of IRM, we propose to minimize the mutual information between the inputs and the corresponding representations. IIB significantly outperforms IRM on synthetic datasets, where the pseudo-invariant features and geometric skews occur, showing the effectiveness of proposed formulation in overcoming failure modes of IRM. Furthermore, experiments on DomainBed show that IIB outperforms $13$ baselines by $0.9\%$ on average across $7$ real datasets.

Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.

The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach is effective compared to ensembles and less expressive posterior approximations over full networks.

Leveraging biased click data for optimizing learning to rank systems has been a popular approach in information retrieval. Because click data is often noisy and biased, a variety of methods have been proposed to construct unbiased learning to rank (ULTR) algorithms for the learning of unbiased ranking models. Among them, automatic unbiased learning to rank (AutoULTR) algorithms that jointly learn user bias models (i.e., propensity models) with unbiased rankers have received a lot of attention due to their superior performance and low deployment cost in practice. Despite their differences in theories and algorithm design, existing studies on ULTR usually use uni-variate ranking functions to score each document or result independently. On the other hand, recent advances in context-aware learning-to-rank models have shown that multivariate scoring functions, which read multiple documents together and predict their ranking scores jointly, are more powerful than uni-variate ranking functions in ranking tasks with human-annotated relevance labels. Whether such superior performance would hold in ULTR with noisy data, however, is mostly unknown. In this paper, we investigate existing multivariate scoring functions and AutoULTR algorithms in theory and prove that permutation invariance is a crucial factor that determines whether a context-aware learning-to-rank model could be applied to existing AutoULTR framework. Our experiments with synthetic clicks on two large-scale benchmark datasets show that AutoULTR models with permutation-invariant multivariate scoring functions significantly outperform those with uni-variate scoring functions and permutation-variant multivariate scoring functions.

We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.

We propose an Active Learning approach to image segmentation that exploits geometric priors to streamline the annotation process. We demonstrate this for both background-foreground and multi-class segmentation tasks in 2D images and 3D image volumes. Our approach combines geometric smoothness priors in the image space with more traditional uncertainty measures to estimate which pixels or voxels are most in need of annotation. For multi-class settings, we additionally introduce two novel criteria for uncertainty. In the 3D case, we use the resulting uncertainty measure to show the annotator voxels lying on the same planar patch, which makes batch annotation much easier than if they were randomly distributed in the volume. The planar patch is found using a branch-and-bound algorithm that finds a patch with the most informative instances. We evaluate our approach on Electron Microscopy and Magnetic Resonance image volumes, as well as on regular images of horses and faces. We demonstrate a substantial performance increase over state-of-the-art approaches.