NeurIPS 2023 Papers

Symbolic regression (SR) is a challenging task in machine learning that involves finding a mathematical expression for a function based on its values. Recent advancements in SR have demonstrated the effectiveness of pre-trained transformer models in generating equations as sequences, leveraging large-scale pre-training on synthetic datasets and offering notable advantages in terms of inference time over classical Genetic Programming (GP) methods. However, these models primarily rely on supervised pre-training objectives borrowed from text generation and overlook equation discovery goals like accuracy and complexity. To address this, we propose TPSR, a Transformer-based Planning strategy for Symbolic Regression that incorporates Monte Carlo Tree Search planning algorithm into the transformer decoding process. Unlike conventional decoding strategies, TPSR enables the integration of non-differentiable equation verification feedback, such as fitting accuracy and complexity, as external sources of knowledge into the transformer equation generation process. Extensive experiments on various datasets show that our approach outperforms state-of-the-art methods, enhancing the model's fitting-complexity trade-off, extrapolation abilities, and robustness to noise.

Zero-sum Markov Stackelberg games can be used to model myriad problems, in domains ranging from economics to human robot interaction. In this paper, we develop policy gradient methods that solve these games in continuous state and action settings using noisy gradient estimates computed from observed trajectories of play. When the games are convex-concave, we prove that our algorithms converge to Stackelberg equilibrium in polynomial time. We also show that reach-avoid problems are naturally modeled as convex-concave zero-sum Markov Stackelberg games, and that Stackelberg equilibrium policies are more effective than their Nash counterparts in these problems.

Graph contrastive learning (GCL) aims to learn representations by capturing the agreements between different graph views. Traditional GCL methods generate views in the spatial domain, but it has been recently discovered that the spectral domain also plays a vital role in complementing spatial views. However, existing spectral-based graph views either ignore the eigenvectors that encode valuable positional information or suffer from high complexity when trying to address the instability of spectral features. To tackle these challenges, we first design an informative, stable, and scalable spectral encoder, termed EigenMLP, to learn effective representations from the spectral features. Theoretically, EigenMLP is invariant to the rotation and reflection transformations on eigenvectors and robust against perturbations. Then, we propose a spatial-spectral contrastive framework (Sp$^{2}$GCL) to capture the consistency between the spatial information encoded by graph neural networks and the spectral information learned by EigenMLP, thus effectively fusing these two graph views. Experiments on the node- and graph-level datasets show that our method not only learns effective graph representations but also achieves a 2--10x speedup over other spectral-based methods.

In response to recent data regulation requirements, machine unlearning (MU) has emerged as a critical process to remove the influence of specific examples from a given model. Although exact unlearning can be achieved through complete model retraining using the remaining dataset, the associated computational costs have driven the development of efficient, approximate unlearning techniques. Moving beyond data-centric MU approaches, our study introduces a novel model-based perspective: model sparsification via weight pruning, which is capable of reducing the gap between exact unlearning and approximate unlearning. We show in both theory and practice that model sparsity can boost the multi-criteria unlearning performance of an approximate unlearner, closing the approximation gap, while continuing to be efficient. This leads to a new MU paradigm, termed prune first, then unlearn, which infuses a sparse prior to the unlearning process. Building on this insight, we also develop a sparsity-aware unlearning method that utilizes sparsity regularization to enhance the training process of approximate unlearning. Extensive experiments show that our proposals consistently benefit MU in various unlearning scenarios. A notable highlight is the 77% unlearning efficacy gain of fine-tuning (one of the simplest approximate unlearning methods) when using our proposed sparsity-aware unlearning method. Furthermore, we showcase the practical impact of our proposed MU methods through two specific use cases: defending against backdoor attacks, and enhancing transfer learning through source class removal. These applications demonstrate the versatility and effectiveness of our approaches in addressing a variety of machine learning challenges beyond unlearning for data privacy. Codes are available at https://github.com/OPTML-Group/Unlearn-Sparse.

Detecting objects based on language information is a popular task that includes Open-Vocabulary object Detection (OVD) and Referring Expression Comprehension (REC). In this paper, we advance them to a more practical setting called *Described Object Detection* (DOD) by expanding category names to flexible language expressions for OVD and overcoming the limitation of REC only grounding the pre-existing object. We establish the research foundation for DOD by constructing a *Description Detection Dataset* ($D^3$). This dataset features flexible language expressions, whether short category names or long descriptions, and annotating all described objects on all images without omission. By evaluating previous SOTA methods on $D^3$, we find some troublemakers that fail current REC, OVD, and bi-functional methods. REC methods struggle with confidence scores, rejecting negative instances, and multi-target scenarios, while OVD methods face constraints with long and complex descriptions. Recent bi-functional methods also do not work well on DOD due to their separated training procedures and inference strategies for REC and OVD tasks. Building upon the aforementioned findings, we propose a baseline that largely improves REC methods by reconstructing the training data and introducing a binary classification sub-task, outperforming existing methods. Data and code are available at https://github.com/shikras/d-cube and related works are tracked in https://github.com/Charles-Xie/awesome-described-object-detection.

This paper introduces a new approach to address the issue of class imbalance in graph neural networks (GNNs) for learning on graph-structured data. Our approach integrates imbalanced node classification and Bias-Variance Decomposition, establishing a theoretical framework that closely relates data imbalance to model variance. We also leverage graph augmentation technique to estimate the variance and design a regularization term to alleviate the impact of imbalance. Exhaustive tests are conducted on multiple benchmarks, including naturally imbalanced datasets and public-split class-imbalanced datasets, demonstrating that our approach outperforms state-of-the-art methods in various imbalanced scenarios. This work provides a novel theoretical perspective for addressing the problem of imbalanced node classification in GNNs.

Data over non-Euclidean manifolds, often discretized as surface meshes, naturally arise in computer graphics and biological and physical systems. In particular, solutions to partial differential equations (PDEs) over manifolds depend critically on the underlying geometry. While graph neural networks have been successfully applied to PDEs, they do not incorporate surface geometry and do not consider local gauge symmetries of the manifold. Alternatively, recent works on gauge equivariant convolutional and attentional architectures on meshes leverage the underlying geometry but underperform in modeling surface PDEs with complex nonlinear dynamics. To address these issues, we introduce a new gauge equivariant architecture using nonlinear message passing. Our novel architecture achieves higher performance than either convolutional or attentional networks on domains with highly complex and nonlinear dynamics. However, similar to the non-mesh case, design trade-offs favor convolutional, attentional, or message passing networks for different tasks; we investigate in which circumstances our message passing method provides the most benefit.

We provide the first finite-particle convergence rate for Stein variational gradient descent (SVGD), a popular algorithm for approximating a probability distribution with a collection of particles. Specifically, whenever the target distribution is sub-Gaussian with a Lipschitz score, SVGD with $n$ particles and an appropriate step size sequence drives the kernel Stein discrepancy to zero at an order ${1/}{\sqrt{\log\log n}}$ rate. We suspect that the dependence on $n$ can be improved, and we hope that our explicit, non-asymptotic proof strategy will serve as a template for future refinements.

The well-established practice of time series analysis involves estimating deterministic, non-stationary trend and seasonality components followed by learning the residual stochastic, stationary components. Recently, it has been shown that one can learn the deterministic non-stationary components accurately using multivariate Singular Spectrum Analysis (mSSA) in the absence of a correlated stationary component; meanwhile, in the absence of deterministic non-stationary components, the Autoregressive (AR) stationary component can also be learnt readily, e.g. via Ordinary Least Squares (OLS). However, a theoretical underpinning of multi-stage learning algorithms involving both deterministic and stationary components has been absent in the literature despite its pervasiveness. We resolve this open question by establishing desirable theoretical guarantees for a natural two-stage algorithm, where mSSA is first applied to estimate the non-stationary components despite the presence of a correlated stationary AR component, which is subsequently learned from the residual time series. We provide a finite-sample forecasting consistency bound for the proposed algorithm, SAMoSSA, which is data-driven and thus requires minimal parameter tuning. To establish theoretical guarantees, we overcome three hurdles: (i) we characterize the spectra of Page matrices of stable AR processes, thus extending the analysis of mSSA; (ii) we extend the analysis of AR process identification in the presence of arbitrary bounded perturbations; (iii) we characterize the out-of-sample or forecasting error, as opposed to solely considering model identification. Through representative empirical studies, we validate the superior performance of SAMoSSA compared to existing baselines. Notably, SAMoSSA's ability to account for AR noise structure yields improvements ranging from 5% to 37% across various benchmark datasets.

This paper explores the impact of occlusions in video action detection. We facilitate this study by introducing five new benchmark datasets namely O-UCF and O- JHMDB consisting of synthetically controlled static/dynamic occlusions, OVIS- UCF and OVIS-JHMDB consisting of occlusions with realistic motions and Real- OUCF for occlusions in realistic-world scenarios. We formally confirm an intuitive expectation: existing models suffer a lot as occlusion severity is increased and exhibit different behaviours when occluders are static vs when they are moving. We discover several intriguing phenomenon emerging in neural nets: 1) transformers can naturally outperform CNN models which might have even used occlusion as a form of data augmentation during training 2) incorporating symbolic-components like capsules to such backbones allows them to bind to occluders never even seen during training and 3) Islands of agreement (similar to the ones hypothesized in Hinton et Al’s GLOM) can emerge in realistic images/videos without instance-level supervision, distillation or contrastive-based objectives(eg. video-textual training). Such emergent properties allow us to derive simple yet effective training recipes which lead to robust occlusion models inductively satisfying the first two stages of the binding mechanism (grouping/segregation). Models leveraging these recipes outperform existing video action-detectors under occlusion by 32.3% on O-UCF, 32.7% on O-JHMDB & 2.6% on Real-OUCF in terms of the vMAP metric. The code for this work has been released at https: //github.com/rajatmodi62/OccludedActionBenchmark.

Investigating the optimal stochastic process beyond Gaussian for noise injection in a score-based generative model remains an open question. Brownian motion is a light-tailed process with continuous paths, which leads to a slow convergence rate for the Number of Function Evaluation (NFE). Recent studies have shown that diffusion models suffer from mode-collapse issues on imbalanced data. In order to overcome the limitations of Brownian motion, we introduce a novel score-based generative model referred to as Lévy-Itō Model (LIM). This model utilizes isotropic $\alpha$-stable Lévy processes. We first derive an exact reverse-time stochastic differential equation driven by the Lévy process and develop the corresponding fractional denoising score matching. The proposed generative model takes advantage of the heavy-tailed properties of the Lévy process. Our experimental results show LIM allows for faster and more diverse sampling while maintaining high fidelity compared to existing diffusion models across various image datasets such as CIFAR10, CelebA, and imbalanced dataset CIFAR10LT. Comparing our results to those of DDPM with 3.21 Fréchet Inception Distance (FID) and 0.6437 Recall on the CelebA dataset, we achieve 1.58 FID and 0.7006 Recall using the same architecture. LIM shows the best performance in NFE 500 with $2\times$ faster total wall-clock time than the baseline.

In the field of phase change phenomena, the lack of accessible and diverse datasets suitable for machine learning (ML) training poses a significant challenge. Existing experimental datasets are often restricted, with limited availability and sparse ground truth, impeding our understanding of this complex multiphysics phenomena. To bridge this gap, we present the BubbleML dataset which leverages physics-driven simulations to provide accurate ground truth information for various boiling scenarios, encompassing nucleate pool boiling, flow boiling, and sub-cooled boiling. This extensive dataset covers a wide range of parameters, including varying gravity conditions, flow rates, sub-cooling levels, and wall superheat, comprising 79 simulations. BubbleML is validated against experimental observations and trends, establishing it as an invaluable resource for ML research. Furthermore, we showcase its potential to facilitate the exploration of diverse downstream tasks by introducing two benchmarks: (a) optical flow analysis to capture bubble dynamics, and (b) neural PDE solvers for learning temperature and flow dynamics. The BubbleML dataset and its benchmarks aim to catalyze progress in ML-driven research on multiphysics phase change phenomena, providing robust baselines for the development and comparison of state-of-the-art techniques and models.

Existing online learning algorithms for adversarial Markov Decision Processes achieve $\mathcal{O}(\sqrt{T})$ regret after $T$ rounds of interactions even if the loss functions are chosen arbitrarily by an adversary, with the caveat that the transition function has to be fixed. This is because it has been shown that adversarial transition functions make no-regret learning impossible. Despite such impossibility results, in this work, we develop algorithms that can handle both adversarial losses and adversarial transitions, with regret increasing smoothly in the degree of maliciousness of the adversary. More concretely, we first propose an algorithm that enjoys $\widetilde{\mathcal{O}}(\sqrt{T} + C^{P})$ regret where $C^{P}$ measures how adversarial the transition functions are and can be at most $\mathcal{O}(T)$. While this algorithm itself requires knowledge of $C^{P}$, we further develop a black-box reduction approach that removes this requirement. Moreover, we also show that further refinements of the algorithm not only maintains the same regret bound, but also simultaneously adapts to easier environments (where losses are generated in a certain stochastically constrained manner as in [Jin et al. 2021]) and achieves $\widetilde{\mathcal{O}}(U + \sqrt{UC^{L}} + C^{P})$ regret, where $U$ is some standard gap-dependent coefficient and $C^{L}$ is the amount of corruption on losses.

Estimating frequencies of elements appearing in a data stream is a key task in large-scale data analysis. Popular sketching approaches to this problem (e.g., CountMin and CountSketch) come with worst-case guarantees that probabilistically bound the error of the estimated frequencies for any possible input. The work of Hsu et al.~(2019) introduced the idea of using machine learning to tailor sketching algorithms to the specific data distribution they are being run on. In particular, their learning-augmented frequency estimation algorithm uses a learned heavy-hitter oracle which predicts which elements will appear many times in the stream. We give a novel algorithm, which in some parameter regimes, already theoretically outperforms the learning based algorithm of Hsu et al. *without* the use of any predictions. Augmenting our algorithm with heavy-hitter predictions further reduces the error and improves upon the state of the art. Empirically, our algorithms achieve superior performance in all experiments compared to prior approaches.

This work is concerned with the estimation problem of linear model when the sample size is extremely large and the data dimension can vary with the sample size. In this setting, the least square estimator based on the full data is not feasible with limited computational resources. Many existing methods for this problem are based on the sketching technique which uses the sketched data to perform least square estimation. We derive fine-grained lower bounds of the conditional mean squared error for sketching methods. For sampling methods, our lower bound provides an attainable optimal convergence rate. Our result implies that when the dimension is large, there is hardly a sampling method can have a faster convergence rate than the uniform sampling method. To achieve a better statistical performance, we propose a new sketching method based on data averaging. The proposed method reduces the original data to a few averaged observations. These averaged observations still satisfy the linear model and are used to estimate the regression coefficients. The asymptotic behavior of the proposed estimation procedure is studied. Our theoretical results show that the proposed method can achieve a faster convergence rate than the optimal convergence rate for sampling methods. Theoretical and numerical results show that the proposed estimator has good statistical performance as well as low computational cost.

The dramatic growth of global e-commerce has led to a surge in demand for efficient and cost-effective order fulfillment which can increase customers' service levels and sellers' competitiveness. However, managing order fulfillment is challenging due to a series of interdependent online sequential decision-making problems. To clear this hurdle, rather than solving the problems separately as attempted in some recent researches, this paper proposes a method based on multi-agent reinforcement learning to integratively solve the series of interconnected problems, encompassing order handling, packing and pickup, storage, order consolidation, and last-mile delivery. In particular, we model the integrated problem as a Markov game, wherein a team of agents learns a joint policy via interacting with a simulated environment. Since no simulated environment supporting the complete order fulfillment problem exists, we devise Order Fulfillment COoperative mUlti-agent Reinforcement learning Scalable Environment (OFCOURSE) in the OpenAI Gym style, which allows reproduction and re-utilization to build customized applications. By constructing the fulfillment system in OFCOURSE, we optimize a joint policy that solves the integrated problem, facilitating sequential order-wise operations across all fulfillment units and minimizing the total cost of fulfilling all orders within the promised time. With OFCOURSE, we also demonstrate that the joint policy learned by multi-agent reinforcement learning outperforms the combination of locally optimal policies. The source code of OFCOURSE is available at: https://github.com/GitYiheng/ofcourse.

Offline reinforcement learning (RL) aims to learn optimal policies from offline datasets, where the parameterization of policies is crucial but often overlooked. Recently, Diffsuion-QL significantly boosts the performance of offline RL by representing a policy with a diffusion model, whose success relies on a parametrized Markov Chain with hundreds of steps for sampling. However, Diffusion-QL suffers from two critical limitations. 1) It is computationally inefficient to forward and backward through the whole Markov chain during training. 2) It is incompatible with maximum likelihood-based RL algorithms (e.g., policy gradient methods) as the likelihood of diffusion models is intractable. Therefore, we propose efficient diffusion policy (EDP) to overcome these two challenges. EDP approximately constructs actions from corrupted ones at training to avoid running the sampling chain. We conduct extensive experiments on the D4RL benchmark. The results show that EDP can reduce the diffusion policy training time from 5 days to 5 hours on gym-locomotion tasks. Moreover, we show that EDP is compatible with various offline RL algorithms (TD3, CRR, and IQL) and achieves new state-of-the-art on D4RL by large margins over previous methods.

Neural network pruning and quantization techniques are almost as old as neural networks themselves. However, to date, only ad-hoc comparisons between the two have been published. In this paper, we set out to answer the question of which is better: neural network quantization or pruning? By answering this question, we hope to inform design decisions made on neural network hardware going forward. We provide an extensive comparison between the two techniques for compressing deep neural networks. First, we give an analytical comparison of expected quantization and pruning error for general data distributions. Then, we provide lower and upper bounds for the per-layer pruning and quantization error in trained networks and compare these to empirical error after optimization. Finally, we provide an extensive experimental comparison for training 8 large-scale models trained on 3 tasks and provide insights into the representations learned during fine-tuning with quantization and pruning in the loop. Our results show that in most cases quantization outperforms pruning. Only in some scenarios with a very high compression ratio, compression might be beneficial from an accuracy standpoint.

Federated reinforcement learning (FedRL) enables agents to collaboratively train a global policy without sharing their individual data. However, high communication overhead remains a critical bottleneck, particularly for natural policy gradient (NPG) methods, which are second-order. To address this issue, we propose the FedNPG-ADMM framework, which leverages the alternating direction method of multipliers (ADMM) to approximate global NPG directions efficiently. We theoretically demonstrate that using ADMM-based gradient updates reduces communication complexity from $\mathcal{O}({d^{2}})$ to $\mathcal{O}({d})$ at each iteration, where $d$ is the number of model parameters. Furthermore, we show that achieving an $\epsilon$-error stationary convergence requires $\mathcal{O}(\frac{1}{(1-\gamma)^{2}{\epsilon}})$ iterations for discount factor $\gamma$, demonstrating that FedNPG-ADMM maintains the same convergence rate as standard FedNPG. Through evaluation of the proposed algorithms in MuJoCo environments, we demonstrate that FedNPG-ADMM maintains the reward performance of standard FedNPG, and that its convergence rate improves when the number of federated agents increases.