GenAI4ELab/papercli-papers huggingface dataset:
Decision Tree for Locally Private Estimation with Public Data
Authors: Yuheng Ma; Han Zhang; Yuchao Cai; Hanfang Yang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We propose conducting locally differentially private (LDP) estimation with the aid of a small amount of public data to enhance the performance of private estimation. Specifically, we introduce an efficient algorithm called Locally differentially Private Decision Tree (LPDT) for LDP regression. We first use the public data to grow a decision tree partition and then fit an estimator according to the partition privately.  From a theoretical perspective, we show that LPDT is $\varepsilon$-LDP and has a mini-max optimal convergence rate under a mild assumption of similarity between public and private data, whereas the lower bound of the convergence rate of LPDT without public data is strictly slower, which implies that the public data helps to improve the convergence rates of LDP estimation. We conduct experiments on both synthetic and real-world data to demonstrate the superior performance of LPDT compared with other state-of-the-art LDP regression methods. Moreover, we show that LPDT remains effective despite considerable disparities between public and private data.
Equivariant flow matching
Authors: Leon Klein; Andreas Krämer; Frank Noe
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Normalizing flows are a class of deep generative models that are especially interesting for modeling probability distributions in physics, where the exact likelihood of flows allows reweighting to known target energy functions and computing unbiased observables. For instance, Boltzmann generators tackle the long-standing sampling problem in statistical physics by training flows to produce equilibrium samples of many-body systems such as small molecules and proteins. To build effective models for such systems, it is crucial to incorporate the symmetries of the target energy into the model, which can be achieved by equivariant continuous normalizing flows (CNFs). However, CNFs can be computationally expensive to train and generate samples from, which has hampered their scalability and practical application.
In this paper, we introduce equivariant flow matching, a new training objective for equivariant CNFs that is based on the recently proposed optimal transport flow matching. Equivariant flow matching exploits the physical symmetries of the target energy for efficient, simulation-free training of equivariant CNFs.
We demonstrate the effectiveness of flow matching on rotation and permutation invariant many-particle systems and a small molecule, alanine dipeptide, where for the first time we obtain a Boltzmann generator with significant sampling efficiency without relying on tailored internal coordinate featurization. Our results show that the equivariant flow matching objective yields flows with shorter integration paths, improved sampling efficiency, and higher scalability compared to existing methods.
Implicit Manifold Gaussian Process Regression
Authors: Bernardo Fichera; Viacheslav Borovitskiy; Andreas Krause; Aude Billard
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Gaussian process regression is widely used because of its ability to provide well-calibrated uncertainty estimates and handle small or sparse datasets. However, it struggles with high-dimensional data. One possible way to scale this technique to higher dimensions is to leverage the implicit low-dimensional manifold upon which the data actually lies, as postulated by the manifold hypothesis. Prior work ordinarily requires the manifold structure to be explicitly provided though, i.e. given by a mesh or be known to be one of the well-known manifolds like the sphere. In contrast, in this paper we propose a Gaussian process regression technique capable of inferring implicit structure directly from data (labeled and unlabeled) in a fully differentiable way. For the resulting model, we discuss its convergence to the Matérn Gaussian process on the assumed manifold. Our technique scales up to hundreds of thousands of data points, and improves the predictive performance and calibration of the standard Gaussian process regression in some high-dimensional settings.
ReHLine: Regularized Composite ReLU-ReHU Loss Minimization with Linear Computation and Linear Convergence
Authors: Ben Dai; Yixuan Qiu
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Empirical risk minimization (ERM) is a crucial framework that offers a general approach to handling a broad range of machine learning tasks. In this paper, we propose a novel algorithm, called ReHLine, for minimizing a set of regularized ERMs with convex piecewise linear-quadratic loss functions and optional linear constraints. The proposed algorithm can effectively handle diverse combinations of loss functions, regularization, and constraints, making it particularly well-suited for complex domain-specific problems. Examples of such problems include FairSVM, elastic net regularized quantile regression, Huber minimization, etc. In addition, ReHLine enjoys a provable linear convergence rate and exhibits a per-iteration computational complexity that scales linearly with the sample size. The algorithm is implemented with both Python and R interfaces, and its performance is benchmarked on various tasks and datasets. Our experimental results demonstrate that ReHLine significantly surpasses generic optimization solvers in terms of computational efficiency on large-scale datasets. Moreover, it also outperforms specialized solvers such as Liblinear in SVMs, hqreg in Huber minimization, and Lightning (SAGA, SAG, SDCA, SVRG) in smoothed SVMs, exhibiting exceptional flexibility and efficiency. The source code, project page, accompanying software, and the Python/R interface can be accessed through the link: https://github.com/softmin/ReHLine.
Global-correlated 3D-decoupling Transformer for Clothed Avatar Reconstruction
Authors: Zechuan Zhang; Li Sun; Zongxin Yang; Ling Chen; Yi Yang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Reconstructing 3D clothed human avatars from single images is a challenging task, especially when encountering complex poses and loose clothing. Current methods exhibit limitations in performance, largely attributable to their dependence on insufficient 2D image features and inconsistent query methods. Owing to this, we present the Global-correlated 3D-decoupling Transformer for clothed Avatar reconstruction (GTA), a novel transformer-based architecture that reconstructs clothed human avatars from monocular images. Our approach leverages transformer architectures by utilizing a Vision Transformer model as an encoder for capturing global-correlated image features. Subsequently, our innovative 3D-decoupling decoder employs cross-attention to decouple tri-plane features, using learnable embeddings as queries for cross-plane generation. To effectively enhance feature fusion with the tri-plane 3D feature and human body prior, we propose a hybrid prior fusion strategy combining spatial and prior-enhanced queries, leveraging the benefits of spatial localization and human body prior knowledge. Comprehensive experiments on CAPE and THuman2.0 datasets illustrate that our method outperforms state-of-the-art approaches in both geometry and texture reconstruction, exhibiting high robustness to challenging poses and loose clothing, and producing higher-resolution textures.  Codes are available at https://github.com/River-Zhang/GTA.
The Contextual Lasso: Sparse Linear Models via Deep Neural Networks
Authors: Ryan Thompson; Amir Dezfouli; Robert Kohn
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Sparse linear models are one of several core tools for interpretable machine learning, a field of emerging importance as predictive models permeate decision-making in many domains. Unfortunately, sparse linear models are far less flexible as functions of their input features than black-box models like deep neural networks. With this capability gap in mind, we study a not-uncommon situation where the input features dichotomize into two groups: explanatory features, which are candidates for inclusion as variables in an interpretable model, and contextual features, which select from the candidate variables and determine their effects. This dichotomy leads us to the contextual lasso, a new statistical estimator that fits a sparse linear model to the explanatory features such that the sparsity pattern and coefficients vary as a function of the contextual features. The fitting process learns this function nonparametrically via a deep neural network. To attain sparse coefficients, we train the network with a novel lasso regularizer in the form of a projection layer that maps the network's output onto the space of $\ell_1$-constrained linear models. An extensive suite of experiments on real and synthetic data suggests that the learned models, which remain highly transparent, can be sparser than the regular lasso without sacrificing the predictive power of a standard deep neural network.
Optimal Block-wise Asymmetric Graph Construction for Graph-based Semi-supervised Learning
Authors: Zixing Song; Yifei Zhang; Irwin King
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Graph-based semi-supervised learning (GSSL) serves as a powerful tool to model the underlying manifold structures of samples in high-dimensional spaces. It involves two phases: constructing an affinity graph from available data and inferring labels for unlabeled nodes on this graph. While numerous algorithms have been developed for label inference, the crucial graph construction phase has received comparatively less attention, despite its significant influence on the subsequent phase. In this paper, we present an optimal asymmetric graph structure for the label inference phase with theoretical motivations. Unlike existing graph construction methods, we differentiate the distinct roles that labeled nodes and unlabeled nodes could play. Accordingly, we design an efficient block-wise graph learning algorithm with a global convergence guarantee. Other benefits induced by our method, such as enhanced robustness to noisy node features, are explored as well. Finally, we perform extensive experiments on synthetic and real-world datasets to demonstrate its superiority to the state-of-the-art graph construction methods in GSSL.
Deep Insights into Noisy Pseudo Labeling on Graph Data
Authors: Botao WANG; Jia Li; Yang Liu; Jiashun Cheng; Yu Rong; Wenjia Wang; Fugee Tsung
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Pseudo labeling (PL) is a wide-applied strategy to enlarge the labeled dataset by self-annotating the potential samples during the training process. Several works have shown that it can improve the graph learning model performance in general. However, we notice that the incorrect labels can be fatal to the graph training process. Inappropriate PL may result in the performance degrading, especially on graph data where the noise can propagate. Surprisingly, the corresponding error is seldom theoretically analyzed in the literature. In this paper, we aim to give deep insights of PL on graph learning models. We first present the error analysis of PL strategy by showing that the error is bounded by the confidence of PL threshold and consistency of multi-view prediction. Then, we theoretically illustrate the effect of PL on convergence property. Based on the analysis, we propose a cautious pseudo labeling methodology in which we pseudo label the samples with highest confidence and multi-view consistency. Finally, extensive experiments demonstrate that the proposed strategy improves graph learning process and outperforms other PL strategies on link prediction and node classification tasks.
Causal Interpretation of Self-Attention in Pre-Trained Transformers
Authors: Raanan Yehezkel Rohekar; Yaniv Gurwicz; Shami Nisimov
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We propose a causal interpretation of self-attention in the Transformer neural network architecture. We interpret self-attention as a mechanism that estimates a structural equation model for a given input sequence of symbols (tokens). The structural equation model can be interpreted, in turn, as a causal structure over the input symbols under the specific context of the input sequence. Importantly, this interpretation remains valid in the presence of latent confounders. Following this interpretation, we estimate conditional independence relations between input symbols by calculating partial correlations between their corresponding representations in the deepest attention layer. This enables learning the causal structure over an input sequence using existing constraint-based algorithms. In this sense, existing pre-trained Transformers can be utilized for zero-shot causal-discovery. We demonstrate this method by providing causal explanations for the outcomes of Transformers in two tasks: sentiment classification (NLP) and recommendation.
Credal Marginal MAP
Authors: Radu Marinescu; Debarun Bhattacharjya; Junkyu Lee; Fabio Cozman; Alexander G. Gray
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Credal networks extend Bayesian networks to allow for imprecision in probability values. Marginal MAP is a widely applicable mixed inference task that identifies the most likely assignment for a subset of variables (called MAP variables). However, the  task is extremely difficult to solve in credal networks particularly because the evaluation of each complete MAP assignment involves exact likelihood computations (combinatorial sums) over the vertices of a complex joint credal set representing the space of all possible marginal distributions of the MAP variables. In this paper, we explore Credal Marginal MAP inference and develop new exact methods based on variable elimination and depth-first search as well as several approximation schemes based on the mini-bucket partitioning and stochastic local search. An extensive empirical evaluation demonstrates the effectiveness of our new methods on random as well as real-world benchmark problems.
Deep Recurrent Optimal Stopping
Authors: NIRANJAN DAMERA VENKATA; Chiranjib Bhattacharyya
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Deep neural networks (DNNs) have recently emerged as a powerful paradigm for solving Markovian optimal stopping problems. However, a ready extension of DNN-based methods to non-Markovian settings requires significant state and parameter space expansion, manifesting the curse of dimensionality. Further, efficient state-space transformations permitting Markovian approximations, such as those afforded by recurrent neural networks (RNNs), are either structurally infeasible or are confounded by the curse of non-Markovianity. Considering these issues, we introduce, for the first time, an optimal stopping policy gradient algorithm (OSPG) that can leverage RNNs effectively in non-Markovian settings by implicitly optimizing value functions without recursion, mitigating the curse of non-Markovianity. The OSPG algorithm is derived from an inference procedure on a novel Bayesian network representation of discrete-time non-Markovian optimal stopping trajectories and, as a consequence, yields an offline policy gradient algorithm that eliminates expensive Monte Carlo policy rollouts.
Stochastic Approximation Algorithms for Systems of Interacting Particles
Authors: Mohammad Reza Karimi Jaghargh; Ya-Ping Hsieh; Andreas Krause
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Interacting particle systems have proven highly successful in various machine
learning tasks, including approximate Bayesian inference and neural network optimization. However, the analysis of these
systems often relies on the simplifying assumption of the \emph{mean-field} limit, where particle
numbers approach infinity and infinitesimal step sizes are used. In practice, discrete time steps,
finite particle numbers, and complex integration schemes are employed, creating a theoretical gap
between continuous-time and discrete-time processes. In this paper, we present a novel framework
that establishes a precise connection between these discrete-time schemes and their corresponding
mean-field limits in terms of convergence properties and asymptotic behavior. By adopting a dynamical system perspective, our framework seamlessly integrates various numerical schemes that are typically analyzed independently. 
For example, our framework provides a unified treatment of optimizing an infinite-width two-layer neural network and sampling via Stein Variational Gradient descent, which were previously studied in isolation.
Efficient Batched Algorithm for Contextual Linear Bandits with Large Action Space via Soft Elimination
Authors: Osama Hanna; Lin Yang; Christina Fragouli
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: In this paper, we provide the first efficient batched algorithm for contextual linear bandits with large action spaces. Unlike existing batched algorithms that rely on action elimination, which are not implementable for large action sets, our algorithm only uses a linear optimization oracle over the action set to design the policy. The proposed algorithm achieves a regret upper bound $\tilde{O}(\sqrt{T})$ with high probability,  and uses $O(\log\log T)$ batches, matching the lower bound on the number of batches (Gao et al., 2019). When specialized to linear bandits, our algorithm can achieve a high probability gap-dependent regret bound of $\tilde{O}(1/\Delta_{\min})$ with the optimal  $\log T$ number of batches, where $\Delta_{\min}$ is the minimum reward gap between a suboptimal arm and the optimal. Our result is achieved via a novel soft elimination approach, that entails $\text{``}$shaping$\text{"}$ the action sets at each batch so that we can efficiently identify (near) optimal actions.
Structured Voronoi Sampling
Authors: Afra Amini; Li Du; Ryan Cotterell
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Gradient-based sampling algorithms have demonstrated their effectiveness in text generation, especially in the context of controlled text generation. However, there exists a lack of theoretically grounded and principled approaches for this task. In this paper, we take an important step toward building a principled approach for sampling from language models with gradient-based methods. We use discrete distributions given by language models to define densities and develop an algorithm based on Hamiltonian Monte Carlo to sample from them. We name our gradient-based technique Structured Voronoi Sampling (SVS). In an experimental setup where the reference distribution is known, we show that the empirical distribution of SVS samples is closer to the reference distribution compared to alternative sampling schemes. Furthermore, in a controlled generation task, SVS is able to generate fluent and diverse samples while following the control targets significantly better than other methods.
Provably Bounding Neural Network Preimages
Authors: Suhas Kotha; Christopher Brix; J Zico Kolter; Krishnamurthy Dj Dvijotham; Huan Zhang
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: Most work on the formal verification of neural networks has focused on bounding the set of outputs that correspond to a given set of inputs (for example, bounded perturbations of a nominal input). However, many use cases of neural network verification require solving the inverse problem, or over-approximating the set of inputs that lead to certain outputs. We present the INVPROP algorithm for verifying properties over the preimage of a linearly constrained output set, which can be combined with branch-and-bound to increase precision. Contrary to other approaches, our efficient algorithm is GPU-accelerated and does not require a linear programming solver. We demonstrate our algorithm for identifying safe control regions for a dynamical system via backward reachability analysis, verifying adversarial robustness, and detecting out-of-distribution inputs to a neural network. Our results show that in certain settings, we find over-approximations over $2500\times$ tighter than prior work while being $2.5\times$ faster. By strengthening robustness verification with output constraints, we consistently verify more properties than the previous state-of-the-art on multiple benchmarks, including a large model with 167k neurons in VNN-COMP 2023. Our algorithm has been incorporated into the $\alpha,\beta$-CROWN verifier, available at https://abcrown.org.
LD2: Scalable Heterophilous Graph Neural Network with Decoupled Embeddings
Authors: Ningyi Liao; Siqiang Luo; Xiang Li; Jieming Shi
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Heterophilous Graph Neural Network (GNN) is a family of GNNs that specializes in learning graphs under heterophily, where connected nodes tend to have different labels. Most existing heterophilous models incorporate iterative non-local computations to capture node relationships. However, these approaches have limited application to large-scale graphs due to their high computational costs and challenges in adopting minibatch schemes. In this work, we study the scalability issues of heterophilous GNN and propose a scalable model, LD2, which simplifies the learning process by decoupling graph propagation and generating expressive embeddings prior to training. Theoretical analysis demonstrates that LD2 achieves optimal time complexity in training, as well as a memory footprint that remains independent of the graph scale. We conduct extensive experiments to showcase that our model is capable of lightweight minibatch training on large-scale heterophilous graphs, with up to $15\times$ speed improvement and efficient memory utilization, while maintaining comparable or better performance than the baselines.
Feature learning via mean-field Langevin dynamics: classifying sparse parities and beyond
Authors: Taiji Suzuki; Denny Wu; Kazusato Oko; Atsushi Nitanda
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Neural network in the mean-field regime is known to be capable of \textit{feature learning}, unlike the kernel (NTK) counterpart. Recent works have shown that mean-field neural networks can be globally optimized by a noisy gradient descent update termed the \textit{mean-field Langevin dynamics} (MFLD). However, all existing guarantees for MFLD only considered the \textit{optimization} efficiency, and it is unclear if this algorithm leads to improved \textit{generalization} performance and sample complexity due to the presence of feature learning. To fill this gap, in this work we study the statistical and computational complexity of MFLD in learning a class of binary classification problems. Unlike existing margin bounds for neural networks, we avoid the typical norm control by utilizing the perspective that MFLD optimizes the \textit{distribution} of parameters rather than the parameter itself; this leads to an improved analysis of the sample complexity and convergence rate. We apply our general framework to the learning of $k$-sparse parity functions, where we prove that unlike kernel methods, two-layer neural networks optimized by MFLD achieves a sample complexity where the degree $k$ is ``decoupled'' from the exponent in the dimension dependence.