GenAI4ELab/papercli-papers huggingface dataset:
Vision Transformer Neural Architecture Search for Out-of-Distribution Generalization: Benchmark and Insights
Authors: Sy-Tuyen Ho; Tuan Van Vo; Somayeh Ebrahimkhani; Ngai-man Cheung
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: While Vision Transformer (ViT) have achieved success across various machine learning tasks, deploying them in real-world scenarios faces a critical challenge: generalizing under Out-of-Distribution (OoD) shifts. A crucial research gap remains in understanding how to design ViT architectures – both manually and automatically – to excel in OoD generalization. **To address this gap,** we introduce OoD-ViT-NAS, the first systematic benchmark for ViT Neural Architecture Search (NAS) focused on OoD generalization. This comprehensive benchmark includes 3,000 ViT architectures of varying model computational budgets evaluated on common large-scale OoD datasets. With this comprehensive benchmark at hand, we analyze the factors that contribute to the OoD generalization of ViT architecture. Our analysis uncovers several key insights. Firstly, we show that ViT architecture designs have a considerable impact on OoD generalization. Secondly, we observe that In-Distribution (ID) accuracy might not be a very good indicator of OoD accuracy. This underscores the risk that ViT architectures optimized for ID accuracy might not perform well under OoD shifts. Thirdly, we conduct the first study to explore NAS for ViT’s OoD robustness. Specifically, we study 9 Training-free NAS for their OoD generalization performance on our benchmark. We observe that existing Training-free NAS are largely ineffective in predicting OoD accuracy despite their effectiveness at predicting ID accuracy. Moreover, simple proxies like #Param or #Flop surprisingly outperform more complex Training-free NAS in predicting ViTs OoD accuracy. Finally, we study how ViT architectural attributes impact OoD generalization. We discover that increasing embedding dimensions of a ViT architecture generally can improve the OoD generalization. We show that ViT architectures in our benchmark exhibit a wide range of OoD accuracy, with up to 11.85% for some OoD shift, prompting the importance to study ViT architecture design for OoD. We firmly believe that our OoD-ViT-NAS benchmark and our analysis can catalyze and streamline important research on understanding how ViT architecture designs influence OoD generalization. **Our OoD-NAS-ViT benchmark and code are available at [https://hosytuyen.github.io/projects/OoD-ViT-NAS](https://hosytuyen.github.io/projects/OoD-ViT-NAS)**
Equivariant Machine Learning on Graphs with Nonlinear Spectral Filters
Authors: Ya-Wei Eileen Lin; Ronen Talmon; Ron Levie
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. 
In this paper, we focus on an extension of shift equivariance, which is the basis of convolution networks on images, to general graphs. Unlike images, graphs do not have a natural notion of domain translation. 
Therefore, we consider the graph functional shifts as the symmetry group: the unitary operators that commute with the graph shift operator. 
Notably, such symmetries operate in the signal space rather than directly in the spatial space.
We remark that each linear filter layer of a standard spectral graph neural network (GNN) commutes with graph functional shifts, but the activation function breaks this symmetry. Instead, we propose nonlinear spectral filters (NLSFs) that are fully equivariant to graph functional shifts and show that they have universal approximation properties. 
The proposed NLSFs are based on a new form of spectral domain that is transferable between graphs. 
We demonstrate the superior performance of NLSFs over existing spectral GNNs in node and graph classification benchmarks.
Physically Compatible 3D Object Modeling from a Single Image
Authors: Minghao Guo; Bohan Wang; Pingchuan Ma; Tianyuan Zhang; Crystal Elaine Owens; Chuang Gan; Joshua B. Tenenbaum; Kaiming He; Wojciech Matusik
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.
Efficient $\Phi$-Regret Minimization with Low-Degree Swap Deviations in Extensive-Form Games
Authors: Brian Hu Zhang; Ioannis Anagnostides; Gabriele Farina; Tuomas Sandholm
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Recent breakthrough results by Dagan, Daskalakis, Fishelson and Golowich [2023] and Peng and Rubinstein [2023] established an efficient algorithm attaining at most $\epsilon$ swap regret over extensive-form strategy spaces of dimension $N$ in $N^{\tilde O(1/\epsilon)}$ rounds. On the other extreme, Farina and Pipis [2023] developed an efficient algorithm for minimizing the weaker notion of linear-swap regret in $\mathsf{poly}(N)/\epsilon^2$ rounds. In this paper, we develop efficient parameterized algorithms for regimes between these two extremes. We introduce the set of $k$-mediator deviations, which generalize the untimed communication deviations recently introduced by Zhang, Farina and Sandholm [2024] to the case of having multiple mediators, and we develop algorithms for minimizing the regret with respect to this set of deviations in $N^{O(k)}/\epsilon^2$ rounds. Moreover, by relating $k$-mediator deviations to low-degree polynomials, we show that regret minimization against degree-$k$ polynomial swap deviations is achievable in $N^{O(kd)^3}/\epsilon^2$ rounds, where $d$ is the depth of the game, assuming a constant branching factor. For a fixed degree $k$, this is polynomial for Bayesian games and quasipolynomial more broadly when $d = \mathsf{polylog} N$---the usual balancedness assumption on the game tree. The first key ingredient in our approach is a relaxation of the usual notion of a fixed point required in the framework of Gordon, Greenwald and Marks [2008]. Namely, for a given deviation $\phi$, we show that it suffices to compute what we refer to as a fixed point in expectation; that is, a distribution $\pi$ such that $\mathbb{E}_{x \sim \pi} [\phi(x) - x] \approx 0$. Unlike the problem of computing an actual (approximate) fixed point $x \approx \phi(x)$, which we show is \PPAD-hard, there is a simple and efficient algorithm for finding a solution that satisfies our relaxed notion. As a byproduct, we provide, to our knowledge, the fastest algorithm for computing $\epsilon$-correlated equilibria in normal-form games in the medium-precision regime, obviating the need to solve a linear system in every round. Our second main contribution is a characterization of the set of low-degree deviations, made possible through a connection to low-depth decisions trees from Boolean analysis.
Contextual Linear Optimization with Bandit Feedback
Authors: Yichun Hu; Nathan Kallus; Xiaojie Mao; Yanchen Wu
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Contextual linear optimization (CLO) uses predictive contextual features to reduce uncertainty in random cost coefficients and thereby improve average-cost performance. An example is the stochastic shortest path problem with random edge costs (e.g., traffic) and contextual features (e.g., lagged traffic, weather). Existing work on CLO assumes the data has fully observed cost coefficient vectors, but in many applications, we can only see the realized cost of a historical decision, that is, just one projection of the random cost coefficient vector, to which we refer as bandit feedback. We study a class of offline learning algorithms for CLO with bandit feedback, which we term induced empirical risk minimization (IERM), where we fit a predictive model to directly optimize the downstream performance of the policy it induces. We show a fast-rate regret bound for IERM that allows for misspecified model classes and flexible choices of the optimization estimate, and we develop computationally tractable surrogate losses. A byproduct of our theory of independent interest is fast-rate regret bound for IERM with full feedback and misspecified policy class. We compare the performance of different modeling choices numerically using a stochastic shortest path example and provide practical insights from the empirical results.
Dynamic Model Predictive Shielding for Provably Safe Reinforcement Learning
Authors: Arko Banerjee; Kia Rahmani; Joydeep Biswas; Isil Dillig
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Among approaches for provably safe reinforcement learning, Model Predictive Shielding (MPS) has proven effective at complex tasks in continuous, high-dimensional state spaces, by leveraging a *backup policy* to ensure safety when the learned policy attempts to take risky actions. However, while MPS can ensure safety both during and after training, it often hinders task progress due to the conservative and task-oblivious nature of backup policies.
This paper introduces *Dynamic Model Predictive Shielding* (DMPS), which optimizes reinforcement learning objectives while maintaining provable safety. DMPS employs a local planner to dynamically select safe recovery actions that maximize both short-term progress as well as long-term rewards. Crucially,  the planner and the neural policy  play a synergistic role in DMPS. When planning recovery actions for ensuring safety,  the planner utilizes the neural policy to estimate long-term rewards, allowing it to *observe* beyond its short-term planning horizon. 
Conversely, the neural policy under training learns from the recovery plans proposed by the planner, converging to policies that are both *high-performing* and *safe* in practice.
This approach guarantees safety during and after training, with bounded recovery regret that decreases exponentially with planning horizon depth. Experimental results demonstrate that DMPS converges to policies that rarely require shield interventions after training and achieve higher rewards compared to several state-of-the-art baselines.
Contrastive dimension reduction: when and how?
Authors: Sam Hawke; Yueen Ma; Didong Li
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Dimension reduction (DR) is an important and widely studied technique in exploratory data analysis. However, traditional DR methods are not applicable to datasets with with a contrastive structure, where data are split into a foreground group of interest (case or treatment group), and a background group (control group). This type of data, common in biomedical studies, necessitates contrastive dimension reduction (CDR) methods to effectively capture information unique to or enriched in the foreground group relative to the background group. Despite the development of various CDR methods, two critical questions remain underexplored: when should these methods be applied, and how can the information unique to the foreground group be quantified? In this work, we address these gaps by proposing a hypothesis test to determine the existence of contrastive information, and introducing a contrastive dimension estimator (CDE) to quantify the unique components in the foreground group. We provide theoretical support for our methods and validate their effectiveness through extensive simulated, semi-simulated, and real experiments involving images, gene expressions, protein expressions, and medical sensors, demonstrating their ability to identify the unique information in the foreground group.
Probablistic Emulation of a Global Climate Model with Spherical DYffusion
Authors: Salva Rühling Cachay; Brian Henn; Oliver Watt-Meyer; Christopher S. Bretherton; Rose Yu
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: Data-driven deep learning models are transforming global weather forecasting. It is an open question if this success can extend to climate modeling, where the complexity of the data and long inference rollouts pose significant challenges. Here, we present the first conditional generative model that produces accurate and physically consistent global climate ensemble simulations by emulating a coarse version of the United States' primary operational global forecast model, FV3GFS.
Our model integrates the dynamics-informed diffusion framework (DYffusion) with the Spherical Fourier Neural Operator (SFNO) architecture, enabling stable 100-year simulations at 6-hourly timesteps while maintaining low computational overhead compared to single-step deterministic baselines.
The model achieves near gold-standard performance for climate model emulation, outperforming existing approaches and demonstrating promising ensemble skill.
This work represents a significant advance towards efficient, data-driven climate simulations that can enhance our understanding of the climate system and inform adaptation strategies. Code is available at [https://github.com/Rose-STL-Lab/spherical-dyffusion](https://github.com/Rose-STL-Lab/spherical-dyffusion).
Towards training digitally-tied analog blocks via hybrid gradient computation
Authors: Timothy Nest; Maxence Ernoult
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: Power efficiency is plateauing in the standard digital electronics realm such that new hardware, models, and algorithms are needed to reduce the costs of AI training. The combination of energy-based analog circuits and the Equilibrium Propagation (EP) algorithm constitutes a compelling alternative compute paradigm for gradient-based optimization of neural nets. Existing analog hardware accelerators, however, typically incorporate digital circuitry to sustain auxiliary non-weight-stationary operations, mitigate analog device imperfections, and leverage existing digital platforms. Such heterogeneous hardware lacks a supporting theoretical framework. In this work, we introduce \emph{Feedforward-tied Energy-based Models} (ff-EBMs), a hybrid model comprised of feedforward and energy-based blocks housed on digital and analog circuits. We derive a novel algorithm to compute gradients end-to-end in ff-EBMs by backpropagating and ``eq-propagating'' through feedforward and energy-based parts respectively, enabling EP to be applied flexibly on realistic architectures. We experimentally demonstrate the effectiveness of this approach on ff-EBMs using Deep Hopfield Networks (DHNs)  as energy-based blocks, and show that a standard DHN can be arbitrarily split into any uniform size while maintaining or improving performance with increases in simulation speed of up to four times. We then train ff-EBMs on ImageNet32 where we establish a new state-of-the-art performance for the EP literature (46 top-1 \%). Our approach offers a principled, scalable, and incremental roadmap for the gradual integration of self-trainable analog computational primitives into existing digital accelerators.
Belief-State Query Policies for User-Aligned POMDPs
Authors: Daniel Richard Bramblett; Siddharth Srivastava
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Planning in real-world settings often entails addressing partial observability while aligning with users' requirements. We present a novel framework for expressing users' constraints and preferences about agent behavior in a partially observable setting using parameterized belief-state query (BSQ) policies in the setting of goal-oriented partially observable Markov decision processes (gPOMDPs). We present the first formal analysis of such constraints and prove that while the expected cost function of a parameterized BSQ policy w.r.t its parameters is not convex, it is piecewise constant and yields an implicit discrete parameter search space that is finite for finite horizons. This theoretical result leads to novel algorithms that optimize gPOMDP agent behavior with guaranteed user alignment. Analysis proves that our algorithms converge to the optimal user-aligned behavior in the limit. Empirical results show that parameterized BSQ policies provide a computationally feasible approach for user-aligned planning in partially observable settings.
Randomized Sparse Matrix Compression for Large-Scale Constrained Optimization in Cancer Radiotherapy
Authors: Shima Adeli; Mojtaba Tefagh; Gourav Jhanwar; Masoud Zarepisheh
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Radiation therapy, treating over half of all cancer patients, involves using specialized machines to direct high-energy beams at tumors, aiming to damage cancer cells while minimizing harm to nearby healthy tissues. Customizing the shape and intensity of radiation beams for each patient leads to solving large-scale constrained optimization problems that need to be solved within tight clinical time-frame. At the core of these challenges is a large matrix that is commonly sparsified for computational efficiency by neglecting small elements. Such a crude approximation can degrade the quality of treatment, potentially causing unnecessary radiation exposure to healthy tissues—this may lead to significant radiation-induced side effects—or delivering inadequate radiation to the tumor, which is crucial for effective tumor treatment. In this work, we demonstrate, for the first time, that randomized sketch tools can effectively sparsify this matrix without sacrificing treatment quality. We also develop a novel randomized sketch method with desirable theoretical guarantees that outperforms existing techniques in practical application. Beyond developing a novel randomized sketch method, this work emphasizes the potential of harnessing scientific computing tools, crucial in today's big data analysis, to tackle computationally intensive challenges in healthcare. The application of these tools could have a profound impact on the lives of numerous cancer patients. Code and sample data available at https://github.com/PortPy-Project/CompressRTP
Last-Iterate Global Convergence of Policy Gradients for Constrained Reinforcement Learning
Authors: Alessandro Montenegro; Marco Mussi; Matteo Papini; Alberto Maria Metelli
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: *Constrained Reinforcement Learning* (CRL) tackles sequential decision-making problems where agents are required to achieve goals by maximizing the expected return while meeting domain-specific constraints, which are often formulated on expected costs. In this setting, *policy-based* methods are widely used since they come with several advantages when dealing with continuous-control problems. These methods search in the policy space with an *action-based* or *parameter-based* exploration strategy, depending on whether they learn directly the parameters of a stochastic policy or those of a stochastic hyperpolicy. In this paper, we propose a general framework for addressing CRL problems via *gradient-based primal-dual* algorithms, relying on an alternate ascent/descent scheme with dual-variable regularization. We introduce an exploration-agnostic algorithm, called C-PG, which exhibits global last-iterate convergence guarantees under (weak) gradient domination assumptions, improving and generalizing existing results. Then, we design C-PGAE and C-PGPE, the action-based and the parameter-based versions of C-PG, respectively, and we illustrate how they naturally extend to constraints defined in terms of *risk measures* over the costs, as it is often requested in safety-critical scenarios. Finally, we numerically validate our algorithms on constrained control problems, and compare them with state-of-the-art baselines, demonstrating their effectiveness.
On the Minimax Regret for Contextual Linear Bandits and Multi-Armed Bandits with Expert Advice
Authors: Shinji Ito
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: This paper examines two extensions of multi-armed bandit problems: multi-armed bandits with expert advice and contextual linear bandits.
  For the former problem, multi-armed bandits with expert advice, the previously known best upper and lower bounds have been $O(\sqrt{KT \log \frac{N}{K} })$ and $\Omega( \sqrt{KT \frac{ \log N }{\log K }} )$, respectively.
  Here, $K$, $N$, and $T$ represent the numbers of arms, experts, and rounds, respectively.
  We provide a lower bound of $\Omega( \sqrt{KT \log \frac{N}{K}} )$ for the setup in which the player chooses an expert before observing the advices in each round.
  For the latter problem, contextual linear bandits, we provide an algorithm that achieves $O ( \sqrt{d T \log ( K \min\{ 1, \frac{S}{d} \} )} )$ together with a matching lower bound, where $d$ and $S$ represent the dimensionality of feature vectors and the size of the context space, respectively.
Nonparametric Evaluation of Noisy ICA Solutions
Authors: Syamantak Kumar; Derek Bean; Peter Bickel; Purnamrita Sarkar
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Independent Component Analysis (ICA) was introduced in the 1980's as a model for Blind Source Separation (BSS), which refers to the process of recovering the sources underlying a mixture of signals, with little knowledge about the source signals or the mixing process. While there are many sophisticated algorithms for estimation, different methods have different shortcomings. In this paper, we develop a nonparametric score to adaptively pick the right algorithm for ICA with arbitrary Gaussian noise. The novelty of this score stems from the fact that it just assumes a finite second moment of the data and uses the characteristic function to evaluate the quality of the estimated mixing matrix without any knowledge of the parameters of the noise distribution. In addition, we propose some new contrast functions and algorithms that enjoy the same fast computability as existing algorithms like FASTICA and JADE but work in domains where the former may fail. While these also may have weaknesses, our proposed diagnostic, as shown by our simulations, can remedy them. Finally, we propose a theoretical framework to analyze the local and global convergence properties of our algorithms.