pwc-archive/papers-with-abstracts huggingface dataset:
Object-centric architectures enable efficient causal representation learning
Authors: Amin Mansouri, Jason Hartford, Yan Zhang, Yoshua Bengio
Date: 2023-10-29 00:00:00
Tasks: Disentanglement, Object, Representation Learning

Causal representation learning has showed a variety of settings in which we can disentangle latent variables with identifiability guarantees (up to some reasonable equivalence class). Common to all of these approaches is the assumption that (1) the latent variables are represented as $d$-dimensional vectors, and (2) that the observations are the output of some injective generative function of these latent variables. While these assumptions appear benign, we show that when the observations are of multiple objects, the generative function is no longer injective and disentanglement fails in practice. We can address this failure by combining recent developments in object-centric learning and causal representation learning. By modifying the Slot Attention architecture arXiv:2006.15055, we develop an object-centric architecture that leverages weak supervision from sparse perturbations to disentangle each object's properties. This approach is more data-efficient in the sense that it requires significantly fewer perturbations than a comparable approach that encodes to a Euclidean space and we show that this approach successfully disentangles the properties of a set of objects in a series of simple image-based disentanglement experiments.
Differentially Private Permutation Tests: Applications to Kernel Methods
Authors: Ilmun Kim, Antonin Schrab
Date: 2023-10-29 00:00:00

Recent years have witnessed growing concerns about the privacy of sensitive data. In response to these concerns, differential privacy has emerged as a rigorous framework for privacy protection, gaining widespread recognition in both academic and industrial circles. While substantial progress has been made in private data analysis, existing methods often suffer from impracticality or a significant loss of statistical efficiency. This paper aims to alleviate these concerns in the context of hypothesis testing by introducing differentially private permutation tests. The proposed framework extends classical non-private permutation tests to private settings, maintaining both finite-sample validity and differential privacy in a rigorous manner. The power of the proposed test depends on the choice of a test statistic, and we establish general conditions for consistency and non-asymptotic uniform power. To demonstrate the utility and practicality of our framework, we focus on reproducing kernel-based test statistics and introduce differentially private kernel tests for two-sample and independence testing: dpMMD and dpHSIC. The proposed kernel tests are straightforward to implement, applicable to various types of data, and attain minimax optimal power across different privacy regimes. Our empirical evaluations further highlight their competitive power under various synthetic and real-world scenarios, emphasizing their practical value. The code is publicly available to facilitate the implementation of our framework.
On Linear Separation Capacity of Self-Supervised Representation Learning
Authors: Shulei Wang
Date: 2023-10-29 00:00:00
Tasks: Data Augmentation, Representation Learning, Self-Supervised Learning

Recent advances in self-supervised learning have highlighted the efficacy of data augmentation in learning data representation from unlabeled data. Training a linear model atop these enhanced representations can yield an adept classifier. Despite the remarkable empirical performance, the underlying mechanisms that enable data augmentation to unravel nonlinear data structures into linearly separable representations remain elusive. This paper seeks to bridge this gap by investigating under what conditions learned representations can linearly separate manifolds when data is drawn from a multi-manifold model. Our investigation reveals that data augmentation offers additional information beyond observed data and can thus improve the information-theoretic optimal rate of linear separation capacity. In particular, we show that self-supervised learning can linearly separate manifolds with a smaller distance than unsupervised learning, underscoring the additional benefits of data augmentation. Our theoretical analysis further underscores that the performance of downstream linear classifiers primarily hinges on the linear separability of data representations rather than the size of the labeled data set, reaffirming the viability of constructing efficient classifiers with limited labeled data amid an expansive unlabeled data set.
Machine Learning for the identification of phase-transitions in interacting agent-based systems: a Desai-Zwanzig example
Authors: Nikolaos Evangelou, Dimitrios G. Giovanis, George A. Kevrekidis, Grigorios A. Pavliotis, Ioannis G. Kevrekidis
Date: 2023-10-29 00:00:00
Tasks: Numerical Integration

Deriving closed-form, analytical expressions for reduced-order models, and judiciously choosing the closures leading to them, has long been the strategy of choice for studying phase- and noise-induced transitions for agent-based models (ABMs). In this paper, we propose a data-driven framework that pinpoints phase transitions for an ABM- the Desai-Zwanzig model in its mean-field limit, using a smaller number of variables than traditional closed-form models. To this end, we use the manifold learning algorithm Diffusion Maps to identify a parsimonious set of data-driven latent variables, and show that they are in one-to-one correspondence with the expected theoretical order parameter of the ABM. We then utilize a deep learning framework to obtain a conformal reparametrization of the data-driven coordinates that facilitates, in our example, the identification of a single parameter-dependent ODE in these coordinates. We identify this ODE through a residual neural network inspired by a numerical integration scheme (forward Euler). We then use the identified ODE - enabled through an odd symmetry transformation - to construct the bifurcation diagram exhibiting the phase transition.
An Improved Relaxation for Oracle-Efficient Adversarial Contextual Bandits
Date: 2023-10-29 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Multi-Armed Bandits

We present an oracle-efficient relaxation for the adversarial contextual bandits problem, where the contexts are sequentially drawn i.i.d from a known distribution and the cost sequence is chosen by an online adversary. Our algorithm has a regret bound of $O(T^{\frac{2}{3}}(K\log(|\Pi|))^{\frac{1}{3}})$ and makes at most $O(K)$ calls per round to an offline optimization oracle, where $K$ denotes the number of actions, $T$ denotes the number of rounds and $\Pi$ denotes the set of policies. This is the first result to improve the prior best bound of $O((TK)^{\frac{2}{3}}(\log(|\Pi|))^{\frac{1}{3}})$ as obtained by Syrgkanis et al. at NeurIPS 2016, and the first to match the original bound of Langford and Zhang at NeurIPS 2007 which was obtained for the stochastic case.
Optimization Landscape of Policy Gradient Methods for Discrete-time Static Output Feedback
Authors: Jingliang Duan, Jie Li, Xuyang Chen, Kai Zhao, Shengbo Eben Li, Lin Zhao
Date: 2023-10-29 00:00:00
Tasks: Policy Gradient Methods

In recent times, significant advancements have been made in delving into the optimization landscape of policy gradient methods for achieving optimal control in linear time-invariant (LTI) systems. Compared with state-feedback control, output-feedback control is more prevalent since the underlying state of the system may not be fully observed in many practical settings. This paper analyzes the optimization landscape inherent to policy gradient methods when applied to static output feedback (SOF) control in discrete-time LTI systems subject to quadratic cost. We begin by establishing crucial properties of the SOF cost, encompassing coercivity, L-smoothness, and M-Lipschitz continuous Hessian. Despite the absence of convexity, we leverage these properties to derive novel findings regarding convergence (and nearly dimension-free rate) to stationary points for three policy gradient methods, including the vanilla policy gradient method, the natural policy gradient method, and the Gauss-Newton method. Moreover, we provide proof that the vanilla policy gradient method exhibits linear convergence towards local minima when initialized near such minima. The paper concludes by presenting numerical examples that validate our theoretical findings. These results not only characterize the performance of gradient descent for optimizing the SOF problem but also provide insights into the effectiveness of general policy gradient methods within the realm of reinforcement learning.
Behavior Alignment via Reward Function Optimization
Date: 2023-10-29 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Reinforcement Learning (RL)

Designing reward functions for efficiently guiding reinforcement learning (RL) agents toward specific behaviors is a complex task. This is challenging since it requires the identification of reward structures that are not sparse and that avoid inadvertently inducing undesirable behaviors. Naively modifying the reward structure to offer denser and more frequent feedback can lead to unintended outcomes and promote behaviors that are not aligned with the designer's intended goal. Although potential-based reward shaping is often suggested as a remedy, we systematically investigate settings where deploying it often significantly impairs performance. To address these issues, we introduce a new framework that uses a bi-level objective to learn \emph{behavior alignment reward functions}. These functions integrate auxiliary rewards reflecting a designer's heuristics and domain knowledge with the environment's primary rewards. Our approach automatically determines the most effective way to blend these types of feedback, thereby enhancing robustness against heuristic reward misspecification. Remarkably, it can also adapt an agent's policy optimization process to mitigate suboptimalities resulting from limitations and biases inherent in the underlying RL algorithms. We evaluate our method's efficacy on a diverse set of tasks, from small-scale experiments to high-dimensional control challenges. We investigate heuristic auxiliary rewards of varying quality -- some of which are beneficial and others detrimental to the learning process. Our results show that our framework offers a robust and principled way to integrate designer-specified heuristics. It not only addresses key shortcomings of existing approaches but also consistently leads to high-performing solutions, even when given misaligned or poorly-specified auxiliary reward functions.
A U-turn on Double Descent: Rethinking Parameter Counting in Statistical Learning
Date: 2023-10-29 00:00:00
Proceeding: NeurIPS 2023 11

Conventional statistical wisdom established a well-understood relationship between model complexity and prediction error, typically presented as a U-shaped curve reflecting a transition between under- and overfitting regimes. However, motivated by the success of overparametrized neural networks, recent influential work has suggested this theory to be generally incomplete, introducing an additional regime that exhibits a second descent in test error as the parameter count p grows past sample size n - a phenomenon dubbed double descent. While most attention has naturally been given to the deep-learning setting, double descent was shown to emerge more generally across non-neural models: known cases include linear regression, trees, and boosting. In this work, we take a closer look at evidence surrounding these more classical statistical machine learning methods and challenge the claim that observed cases of double descent truly extend the limits of a traditional U-shaped complexity-generalization curve therein. We show that once careful consideration is given to what is being plotted on the x-axes of their double descent plots, it becomes apparent that there are implicitly multiple complexity axes along which the parameter count grows. We demonstrate that the second descent appears exactly (and only) when and where the transition between these underlying axes occurs, and that its location is thus not inherently tied to the interpolation threshold p=n. We then gain further insight by adopting a classical nonparametric statistics perspective. We interpret the investigated methods as smoothers and propose a generalized measure for the effective number of parameters they use on unseen examples, using which we find that their apparent double descent curves indeed fold back into more traditional convex shapes - providing a resolution to tensions between double descent and statistical intuition.
Optimal Algorithms for Online Convex Optimization with Adversarial Constraints
Authors: Abhishek Sinha, Rahul Vaze
Date: 2023-10-29 00:00:00
Tasks: Multi-Task Learning

A well-studied generalization of the standard online convex optimization (OCO) framework is constrained online convex optimization (COCO). In COCO, on every round, a convex cost function and a convex constraint function are revealed to the learner after it chooses the action for that round. The objective is to design an online learning policy that simultaneously achieves a small regret while ensuring a small cumulative constraint violation (CCV) against an adaptive adversary interacting over a horizon of length $T$. A long-standing open question in COCO is whether an online policy can simultaneously achieve $O(\sqrt{T})$ regret and $\tilde{O}(\sqrt{T})$ CCV without any restrictive assumptions. For the first time, we answer this in the affirmative and show that a simple first-order policy can simultaneously achieve these bounds. Furthermore, in the case of strongly convex cost and convex constraint functions, the regret guarantee can be improved to $O(\log T)$ while keeping the CCV bound the same as above. We establish these results by effectively combining adaptive OCO policies as a blackbox with Lyapunov optimization - a classic tool from control theory. Surprisingly, the analysis is short and elegant.
Implicit Bias of Gradient Descent for Two-layer ReLU and Leaky ReLU Networks on Nearly-orthogonal Data
Date: 2023-10-29 00:00:00
Proceeding: NeurIPS 2023 11

The implicit bias towards solutions with favorable properties is believed to be a key reason why neural networks trained by gradient-based optimization can generalize well. While the implicit bias of gradient flow has been widely studied for homogeneous neural networks (including ReLU and leaky ReLU networks), the implicit bias of gradient descent is currently only understood for smooth neural networks. Therefore, implicit bias in non-smooth neural networks trained by gradient descent remains an open question. In this paper, we aim to answer this question by studying the implicit bias of gradient descent for training two-layer fully connected (leaky) ReLU neural networks. We showed that when the training data are nearly-orthogonal, for leaky ReLU activation function, gradient descent will find a network with a stable rank that converges to $1$, whereas for ReLU activation function, gradient descent will find a neural network with a stable rank that is upper bounded by a constant. Additionally, we show that gradient descent will find a neural network such that all the training data points have the same normalized margin asymptotically. Experiments on both synthetic and real data backup our theoretical findings.
Remaining useful life prediction of Lithium-ion batteries using spatio-temporal multimodal attention networks
Authors: Sungho Suh, Dhruv Aditya Mittal, Hymalai Bello, Bo Zhou, Mayank Shekhar Jha, Paul Lukowicz
Date: 2023-10-29 00:00:00

Lithium-ion batteries are widely used in various applications, including electric vehicles and renewable energy storage. The prediction of the remaining useful life (RUL) of batteries is crucial for ensuring reliable and efficient operation, as well as reducing maintenance costs. However, determining the life cycle of batteries in real-world scenarios is challenging, and existing methods have limitations in predicting the number of cycles iteratively. In addition, existing works often oversimplify the datasets, neglecting important features of the batteries such as temperature, internal resistance, and material type. To address these limitations, this paper proposes a two-stage RUL prediction scheme for Lithium-ion batteries using a spatio-temporal multimodal attention network (ST-MAN). The proposed ST-MAN is to capture the complex spatio-temporal dependencies in the battery data, including the features that are often neglected in existing works. Despite operating without prior knowledge of end-of-life (EOL) events, our method consistently achieves lower error rates, boasting mean absolute error (MAE) and mean square error (MSE) of 0.0275 and 0.0014, respectively, compared to existing convolutional neural networks (CNN) and long short-term memory (LSTM)-based methods. The proposed method has the potential to improve the reliability and efficiency of battery operations and is applicable in various industries.
Hyperbolic Graph Neural Networks at Scale: A Meta Learning Approach
Date: 2023-10-29 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Inductive Bias, Link Prediction, Meta-Learning, Node Classification

The progress in hyperbolic neural networks (HNNs) research is hindered by their absence of inductive bias mechanisms, which are essential for generalizing to new tasks and facilitating scalable learning over large datasets. In this paper, we aim to alleviate these issues by learning generalizable inductive biases from the nodes' local subgraph and transfer them for faster learning over new subgraphs with a disjoint set of nodes, edges, and labels in a few-shot setting. We introduce a novel method, Hyperbolic GRAph Meta Learner (H-GRAM), that, for the tasks of node classification and link prediction, learns transferable information from a set of support local subgraphs in the form of hyperbolic meta gradients and label hyperbolic protonets to enable faster learning over a query set of new tasks dealing with disjoint subgraphs. Furthermore, we show that an extension of our meta-learning framework also mitigates the scalability challenges seen in HNNs faced by existing approaches. Our comparative analysis shows that H-GRAM effectively learns and transfers information in multiple challenging few-shot settings compared to other state-of-the-art baselines. Additionally, we demonstrate that, unlike standard HNNs, our approach is able to scale over large graph datasets and improve performance over its Euclidean counterparts.
Sentence Bag Graph Formulation for Biomedical Distant Supervision Relation Extraction
Authors: Hao Zhang, Yang Liu, Xiaoyan Liu, Tianming Liang, Gaurav Sharma, Liang Xue, Maozu Guo
Date: 2023-10-29 00:00:00
Tasks: Relation, Relation Extraction, Sentence

We introduce a novel graph-based framework for alleviating key challenges in distantly-supervised relation extraction and demonstrate its effectiveness in the challenging and important domain of biomedical data. Specifically, we propose a graph view of sentence bags referring to an entity pair, which enables message-passing based aggregation of information related to the entity pair over the sentence bag. The proposed framework alleviates the common problem of noisy labeling in distantly supervised relation extraction and also effectively incorporates inter-dependencies between sentences within a bag. Extensive experiments on two large-scale biomedical relation datasets and the widely utilized NYT dataset demonstrate that our proposed framework significantly outperforms the state-of-the-art methods for biomedical distant supervision relation extraction while also providing excellent performance for relation extraction in the general text mining domain.
Topological, or Non-topological? A Deep Learning Based Prediction
Authors: Ashiqur Rasul, Md Shafayat Hossain, Ankan Ghosh Dastider, Himaddri Roy, M. Zahid Hasan, Quazi D. M. Khosru
Date: 2023-10-29 00:00:00
Tasks: Deep Learning, Graph Neural Network, Prediction

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new materials from ab initio calculations. In this work, an effective and robust deep learning-based model is proposed by incorporating persistent homology and graph neural network which offers an accuracy of 91.4% and an F1 score of 88.5% in classifying topological vs. non-topological materials, outperforming the other state-of-the-art classifier models. The incorporation of the graph neural network encodes the underlying relation between the atoms into the model based on their own crystalline structures and thus proved to be an effective method to represent and process non-euclidean data like molecules with a relatively shallow network. The persistent homology pipeline in the suggested neural network is capable of integrating the atom-specific topological information into the deep learning model, increasing robustness, and gain in performance. It is believed that the presented work will be an efficacious tool for predicting the topological class and therefore enable the high-throughput search for novel materials in this field.
Enhancing Low-Order Discontinuous Galerkin Methods with Neural Ordinary Differential Equations for Compressible Navier--Stokes Equations
Authors: Shinhoo Kang, Emil M. Constantinescu
Date: 2023-10-29 00:00:00
Tasks: scientific discovery

Computational advances have fundamentally transformed the landscape of numerical simulations, enabling unprecedented levels of complexity and precision in modeling physical phenomena. While these high-fidelity simulations offer invaluable insights for scientific discovery and problem solving, they impose substantial computational requirements. Consequently, low-fidelity models augmented with subgrid-scale parameterizations are employed to achieve computational feasibility. We introduce an end-to-end differentiable framework for solving the compressible Navier--Stokes equations. This integrated approach combines a differentiable discontinuous Galerkin (DG) solver with a neural network source term. Through the implementation of neural ordinary differential equations (NODEs) for network parameter optimization, our methodology ensures continuous interaction with the governing equations throughout the training process. We refer to this approach as NODE-DG. This hybrid approach combines the accuracy of numerical methods with the efficiency of machine learning, offering the following key advantages: (1) enhanced accuracy of low-order DG approximations by capturing subgrid-scale dynamics; (2) robustness to nonuniform and missing temporal data; (3) elimination of operator-splitting errors; and (4) a continuous-in-time operator enabling predictions with variable time step sizes, which accelerates projected high-order DG simulations. We demonstrate the performance of the proposed framework through two examples: two-dimensional Kelvin--Helmholtz instability and three-dimensional Taylor--Green vortex examples.