pwc-archive/papers-with-abstracts huggingface dataset:
On Provable Benefits of Depth in Training Graph Convolutional Networks
Authors: Weilin Cong, Morteza Ramezani, Mehrdad Mahdavi
Date: 2021-10-28 00:00:00
Proceeding: NeurIPS 2021 12

Graph Convolutional Networks (GCNs) are known to suffer from performance degradation as the number of layers increases, which is usually attributed to over-smoothing. Despite the apparent consensus, we observe that there exists a discrepancy between the theoretical understanding of over-smoothing and the practical capabilities of GCNs. Specifically, we argue that over-smoothing does not necessarily happen in practice, a deeper model is provably expressive, can converge to global optimum with linear convergence rate, and achieve very high training accuracy as long as properly trained. Despite being capable of achieving high training accuracy, empirical results show that the deeper models generalize poorly on the testing stage and existing theoretical understanding of such behavior remains elusive. To achieve better understanding, we carefully analyze the generalization capability of GCNs, and show that the training strategies to achieve high training accuracy significantly deteriorate the generalization capability of GCNs. Motivated by these findings, we propose a decoupled structure for GCNs that detaches weight matrices from feature propagation to preserve the expressive power and ensure good generalization performance. We conduct empirical evaluations on various synthetic and real-world datasets to validate the correctness of our theory.
Conditioning Sparse Variational Gaussian Processes for Online Decision-making
Authors: Wesley J. Maddox, Samuel Stanton, Andrew Gordon Wilson
Date: 2021-10-28 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Active Learning, Decision Making, Gaussian Processes, MuJoCo

With a principled representation of uncertainty and closed form posterior updates, Gaussian processes (GPs) are a natural choice for online decision making. However, Gaussian processes typically require at least $\mathcal{O}(n^2)$ computations for $n$ training points, limiting their general applicability. Stochastic variational Gaussian processes (SVGPs) can provide scalable inference for a dataset of fixed size, but are difficult to efficiently condition on new data. We propose online variational conditioning (OVC), a procedure for efficiently conditioning SVGPs in an online setting that does not require re-training through the evidence lower bound with the addition of new data. OVC enables the pairing of SVGPs with advanced look-ahead acquisition functions for black-box optimization, even with non-Gaussian likelihoods. We show OVC provides compelling performance in a range of applications including active learning of malaria incidence, and reinforcement learning on MuJoCo simulated robotic control tasks.
Labeled sample compression schemes for complexes of oriented matroids
Authors: Victor Chepoi, Kolja Knauer, Manon Philibert
Date: 2021-10-28 00:00:00
Tasks: Learning Theory

We show that the topes of a complex of oriented matroids (abbreviated COM) of VC-dimension $d$ admit a proper labeled sample compression scheme of size $d$. This considerably extends results of Moran and Warmuth on ample classes, of Ben-David and Litman on affine arrangements of hyperplanes, and of the authors on complexes of uniform oriented matroids, and is a step towards the sample compression conjecture -- one of the oldest open problems in computational learning theory. On the one hand, our approach exploits the rich combinatorial cell structure of COMs via oriented matroid theory. On the other hand, viewing tope graphs of COMs as partial cubes creates a fruitful link to metric graph theory.
Extracting Expert's Goals by What-if Interpretable Modeling
Authors: Chun-Hao Chang, George Alexandru Adam, Rich Caruana, Anna Goldenberg
Date: 2021-10-28 00:00:00
Tasks: Additive models, reinforcement-learning, Reinforcement Learning (RL)

Although reinforcement learning (RL) has tremendous success in many fields, applying RL to real-world settings such as healthcare is challenging when the reward is hard to specify and no exploration is allowed. In this work, we focus on recovering clinicians' rewards in treating patients. We incorporate the what-if reasoning to explain the clinician's treatments based on their potential future outcomes. We use generalized additive models (GAMs) - a class of accurate, interpretable models - to recover the reward. In both simulation and a real-world hospital dataset, we show our model outperforms baselines. Finally, our model's explanations match several clinical guidelines when treating patients while we found the commonly-used linear model often contradicts them.
Exoplanet atmosphere evolution: emulation with neural networks
Authors: James G. Rogers, Clàudia Janó Muñoz, James E. Owen, T. Lucas Makinen
Date: 2021-10-28 00:00:00

Atmospheric mass-loss is known to play a leading role in sculpting the demographics of small, close-in exoplanets. Knowledge of how such planets evolve allows one to ``rewind the clock'' to infer the conditions in which they formed. Here, we explore the relationship between a planet's core mass and their atmospheric mass after protoplanetary disc dispersal by exploiting XUV photoevaporation as an evolutionary process. Historically, this style of inference problem would be computationally infeasible due to the large number of planet models required; however, we make use of a novel atmospheric evolution emulator which utilises neural networks to provide three orders of magnitude in speedup. First, we provide proof-of-concept for this emulator on a real problem, by inferring the initial atmospheric conditions to the TOI-270 multi-planet system. Using the emulator we find near-indistinguishable results when compared to original model. We then apply the emulator to the more complex inference problem, which aims to find the initial conditions for a sample of \textit{Kepler}, \textit{K2} and \textit{TESS} planets with well-constrained masses and radii. We demonstrate there is a relationship between core masses and the atmospheric mass that they retain after disc dispersal, and this trend is consistent with the `boil-off' scenario, in which close-in planets undergo dramatic atmospheric escape during disc dispersal. Thus, it appears the exoplanet population is consistent with the idea that close-in exoplanets initially acquired large massive atmospheres, the majority of which is lost during disc dispersal; before the final population is sculpted by atmospheric loss over 100~Myr to Gyr timescales.
A first-order primal-dual method with adaptivity to local smoothness
Authors: Maria-Luiza Vladarean, Yura Malitsky, Volkan Cevher
Date: 2021-10-28 00:00:00
Proceeding: NeurIPS 2021 12

We consider the problem of finding a saddle point for the convex-concave objective $\min_x \max_y f(x) + \langle Ax, y\rangle - g^*(y)$, where $f$ is a convex function with locally Lipschitz gradient and $g$ is convex and possibly non-smooth. We propose an adaptive version of the Condat-V\~u algorithm, which alternates between primal gradient steps and dual proximal steps. The method achieves stepsize adaptivity through a simple rule involving $\|A\|$ and the norm of recently computed gradients of $f$. Under standard assumptions, we prove an $\mathcal{O}(k^{-1})$ ergodic convergence rate. Furthermore, when $f$ is also locally strongly convex and $A$ has full row rank we show that our method converges with a linear rate. Numerical experiments are provided for illustrating the practical performance of the algorithm.
Deep Learning Analysis of Cardiac MRI in Legacy Datasets: Multi-Ethnic Study of Atherosclerosis
Authors: Avan Suinesiaputra, Charlene A Mauger, Bharath Ambale-Venkatesh, David A Bluemke, Josefine Dam Gade, Kathleen Gilbert, Mark Janse, Line Sofie Hald, Conrad Werkhoven, Colin Wu, Joao A Lima, Alistair A Young
Date: 2021-10-28 00:00:00
Tasks: Transfer Learning

The shape and motion of the heart provide essential clues to understanding the mechanisms of cardiovascular disease. With the advent of large-scale cardiac imaging data, statistical atlases become a powerful tool to provide automated and precise quantification of the status of patient-specific heart geometry with respect to reference populations. The Multi-Ethnic Study of Atherosclerosis (MESA), begun in 2000, was the first large cohort study to incorporate cardiovascular MRI in over 5000 participants, and there is now a wealth of follow-up data over 20 years. Building a machine learning based automated analysis is necessary to extract the additional imaging information necessary for expanding original manual analyses. However, machine learning tools trained on MRI datasets with different pulse sequences fail on such legacy datasets. Here, we describe an automated atlas construction pipeline using deep learning methods applied to the legacy cardiac MRI data in MESA. For detection of anatomical cardiac landmark points, a modified VGGNet convolutional neural network architecture was used in conjunction with a transfer learning sequence between two-chamber, four-chamber, and short-axis MRI views. A U-Net architecture was used for detection of the endocardial and epicardial boundaries in short axis images. Both network architectures resulted in good segmentation and landmark detection accuracies compared with inter-observer variations. Statistical relationships with common risk factors were similar between atlases derived from automated vs manual annotations. The automated atlas can be employed in future studies to examine the relationships between cardiac morphology and future events.
Learning Feasibility to Imitate Demonstrators with Different Dynamics
Authors: Zhangjie Cao, Yilun Hao, Mengxi Li, Dorsa Sadigh
Date: 2021-10-28 00:00:00

The goal of learning from demonstrations is to learn a policy for an agent (imitator) by mimicking the behavior in the demonstrations. Prior works on learning from demonstrations assume that the demonstrations are collected by a demonstrator that has the same dynamics as the imitator. However, in many real-world applications, this assumption is limiting -- to improve the problem of lack of data in robotics, we would like to be able to leverage demonstrations collected from agents with different dynamics. This can be challenging as the demonstrations might not even be feasible for the imitator. Our insight is that we can learn a feasibility metric that captures the likelihood of a demonstration being feasible by the imitator. We develop a feasibility MDP (f-MDP) and derive the feasibility score by learning an optimal policy in the f-MDP. Our proposed feasibility measure encourages the imitator to learn from more informative demonstrations, and disregard the far from feasible demonstrations. Our experiments on four simulated environments and on a real robot show that the policy learned with our approach achieves a higher expected return than prior works. We show the videos of the real robot arm experiments on our website (https://sites.google.com/view/learning-feasibility).
PAC-Bayesian Learning of Aggregated Binary Activated Neural Networks with Probabilities over Representations
Authors: Louis Fortier-Dubois, Gaël Letarte, Benjamin Leblanc, François Laviolette, Pascal Germain
Date: 2021-10-28 00:00:00
Tasks: Generalization Bounds

Considering a probability distribution over parameters is known as an efficient strategy to learn a neural network with non-differentiable activation functions. We study the expectation of a probabilistic neural network as a predictor by itself, focusing on the aggregation of binary activated neural networks with normal distributions over real-valued weights. Our work leverages a recent analysis derived from the PAC-Bayesian framework that derives tight generalization bounds and learning procedures for the expected output value of such an aggregation, which is given by an analytical expression. While the combinatorial nature of the latter has been circumvented by approximations in previous works, we show that the exact computation remains tractable for deep but narrow neural networks, thanks to a dynamic programming approach. This leads us to a peculiar bound minimization learning algorithm for binary activated neural networks, where the forward pass propagates probabilities over representations instead of activation values. A stochastic counterpart that scales to wide architectures is proposed.
Aggregation as Unsupervised Learning and its Evaluation
Authors: Maria Ulan, Welf Löwe, Morgan Ericsson, Anna Wingkvist
Date: 2021-10-28 00:00:00
Tasks: BIG-bench Machine Learning, regression

Regression uses supervised machine learning to find a model that combines several independent variables to predict a dependent variable based on ground truth (labeled) data, i.e., tuples of independent and dependent variables (labels). Similarly, aggregation also combines several independent variables to a dependent variable. The dependent variable should preserve properties of the independent variables, e.g., the ranking or relative distance of the independent variable tuples, and/or represent a latent ground truth that is a function of these independent variables. However, ground truth data is not available for finding the aggregation model. Consequently, aggregation models are data agnostic or can only be derived with unsupervised machine learning approaches. We introduce a novel unsupervised aggregation approach based on intrinsic properties of unlabeled training data, such as the cumulative probability distributions of the single independent variables and their mutual dependencies. We present an empirical evaluation framework that allows assessing the proposed approach against other aggregation approaches from two perspectives: (i) how well the aggregation output represents properties of the input tuples, and (ii) how well can aggregated output predict a latent ground truth. To this end, we use data sets for assessing supervised regression approaches that contain explicit ground truth labels. However, the ground truth is not used for deriving the aggregation models, but it allows for the assessment from a perspective (ii). More specifically, we use regression data sets from the UCI machine learning repository and benchmark several data-agnostic and unsupervised approaches for aggregation against ours. The benchmark results indicate that our approach outperforms the other data-agnostic and unsupervised aggregation approaches. It is almost on par with linear regression.
Deep Calibration of Interest Rates Model
Authors: Mohamed Ben Alaya, Ahmed Kebaier, Djibril Sarr
Date: 2021-10-28 00:00:00
Tasks: model

For any financial institution, it is essential to understand the behavior of interest rates. Despite the growing use of Deep Learning, for many reasons (expertise, ease of use, etc.), classic rate models such as CIR and the Gaussian family are still widely used. In this paper, we propose to calibrate the five parameters of the G2++ model using Neural Networks. Our first model is a Fully Connected Neural Network and is trained on covariances and correlations of Zero-Coupon and Forward rates. We show that covariances are more suited to the problem than correlations due to the effects of the unfeasible backpropagation phenomenon, which we analyze in this paper. The second model is a Convolutional Neural Network trained on Zero-Coupon rates with no further transformation. Our numerical tests show that our calibration based on deep learning outperforms the classic calibration method used as a benchmark. Additionally, our Deep Calibration approach is designed to be systematic. To illustrate this feature, we applied it to calibrate the popular CIR intensity model.
Generating Table Vector Representations
Authors: Aneta Koleva, Martin Ringsquandl, Mitchell Joblin, Volker Tresp
Date: 2021-10-28 00:00:00
Tasks: Knowledge Graphs, Transfer Learning

High-quality Web tables are rich sources of information that can be used to populate Knowledge Graphs (KG). The focus of this paper is an evaluation of methods for table-to-class annotation, which is a sub-task of Table Interpretation (TI). We provide a formal definition for table classification as a machine learning task. We propose an experimental setup and we evaluate 5 fundamentally different approaches to find the best method for generating vector table representations. Our findings indicate that although transfer learning methods achieve high F1 score on the table classification task, dedicated table encoding models are a promising direction as they appear to capture richer semantics.
A Game-Theoretic Approach for Improving Generalization Ability of TSP Solvers
Authors: Chenguang Wang, Yaodong Yang, Oliver Slumbers, Congying Han, Tiande Guo, Haifeng Zhang, Jun Wang
Date: 2021-10-28 00:00:00
Tasks: Traveling Salesman Problem

In this paper, we introduce a two-player zero-sum framework between a trainable \emph{Solver} and a \emph{Data Generator} to improve the generalization ability of deep learning-based solvers for Traveling Salesman Problem (TSP). Grounded in \textsl{Policy Space Response Oracle} (PSRO) methods, our two-player framework outputs a population of best-responding Solvers, over which we can mix and output a combined model that achieves the least exploitability against the Generator, and thereby the most generalizable performance on different TSP tasks. We conduct experiments on a variety of TSP instances with different types and sizes. Results suggest that our Solvers achieve the state-of-the-art performance even on tasks the Solver never meets, whilst the performance of other deep learning-based Solvers drops sharply due to over-fitting. To demonstrate the principle of our framework, we study the learning outcome of the proposed two-player game and demonstrate that the exploitability of the Solver population decreases during training, and it eventually approximates the Nash equilibrium along with the Generator.
Choosing the Best of Both Worlds: Diverse and Novel Recommendations through Multi-Objective Reinforcement Learning
Authors: Dusan Stamenkovic, Alexandros Karatzoglou, Ioannis Arapakis, Xin Xin, Kleomenis Katevas
Date: 2021-10-28 00:00:00
Tasks: Diversity, Multi-Objective Reinforcement Learning, Recommendation Systems, reinforcement-learning, Reinforcement Learning (RL), Sequential Recommendation, Session-Based Recommendations

Since the inception of Recommender Systems (RS), the accuracy of the recommendations in terms of relevance has been the golden criterion for evaluating the quality of RS algorithms. However, by focusing on item relevance, one pays a significant price in terms of other important metrics: users get stuck in a "filter bubble" and their array of options is significantly reduced, hence degrading the quality of the user experience and leading to churn. Recommendation, and in particular session-based/sequential recommendation, is a complex task with multiple - and often conflicting objectives - that existing state-of-the-art approaches fail to address. In this work, we take on the aforementioned challenge and introduce Scalarized Multi-Objective Reinforcement Learning (SMORL) for the RS setting, a novel Reinforcement Learning (RL) framework that can effectively address multi-objective recommendation tasks. The proposed SMORL agent augments standard recommendation models with additional RL layers that enforce it to simultaneously satisfy three principal objectives: accuracy, diversity, and novelty of recommendations. We integrate this framework with four state-of-the-art session-based recommendation models and compare it with a single-objective RL agent that only focuses on accuracy. Our experimental results on two real-world datasets reveal a substantial increase in aggregate diversity, a moderate increase in accuracy, reduced repetitiveness of recommendations, and demonstrate the importance of reinforcing diversity and novelty as complementary objectives.
Using Non-Linear Causal Models to Study Aerosol-Cloud Interactions in the Southeast Pacific
Authors: Andrew Jesson, Peter Manshausen, Alyson Douglas, Duncan Watson-Parris, Yarin Gal, Philip Stier
Date: 2021-10-28 00:00:00

Aerosol-cloud interactions include a myriad of effects that all begin when aerosol enters a cloud and acts as cloud condensation nuclei (CCN). An increase in CCN results in a decrease in the mean cloud droplet size (r$_{e}$). The smaller droplet size leads to brighter, more expansive, and longer lasting clouds that reflect more incoming sunlight, thus cooling the earth. Globally, aerosol-cloud interactions cool the Earth, however the strength of the effect is heterogeneous over different meteorological regimes. Understanding how aerosol-cloud interactions evolve as a function of the local environment can help us better understand sources of error in our Earth system models, which currently fail to reproduce the observed relationships. In this work we use recent non-linear, causal machine learning methods to study the heterogeneous effects of aerosols on cloud droplet radius.
MMD Aggregated Two-Sample Test
Authors: Antonin Schrab, Ilmun Kim, Mélisande Albert, Béatrice Laurent, Benjamin Guedj, Arthur Gretton
Date: 2021-10-28 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Translation, Two-sample testing, Vocal Bursts Valence Prediction

We propose two novel nonparametric two-sample kernel tests based on the Maximum Mean Discrepancy (MMD). First, for a fixed kernel, we construct an MMD test using either permutations or a wild bootstrap, two popular numerical procedures to determine the test threshold. We prove that this test controls the probability of type I error non-asymptotically. Hence, it can be used reliably even in settings with small sample sizes as it remains well-calibrated, which differs from previous MMD tests which only guarantee correct test level asymptotically. When the difference in densities lies in a Sobolev ball, we prove minimax optimality of our MMD test with a specific kernel depending on the smoothness parameter of the Sobolev ball. In practice, this parameter is unknown and, hence, the optimal MMD test with this particular kernel cannot be used. To overcome this issue, we construct an aggregated test, called MMDAgg, which is adaptive to the smoothness parameter. The test power is maximised over the collection of kernels used, without requiring held-out data for kernel selection (which results in a loss of test power), or arbitrary kernel choices such as the median heuristic. We prove that MMDAgg still controls the level non-asymptotically, and achieves the minimax rate over Sobolev balls, up to an iterated logarithmic term. Our guarantees are not restricted to a specific type of kernel, but hold for any product of one-dimensional translation invariant characteristic kernels. We provide a user-friendly parameter-free implementation of MMDAgg using an adaptive collection of bandwidths. We demonstrate that MMDAgg significantly outperforms alternative state-of-the-art MMD-based two-sample tests on synthetic data satisfying the Sobolev smoothness assumption, and that, on real-world image data, MMDAgg closely matches the power of tests leveraging the use of models such as neural networks.