NeurIPS.2023 - Spotlight

Total: 392

#1 MVDiffusion: Enabling Holistic Multi-view Image Generation with Correspondence-Aware Diffusion [PDF10] [Copy] [Kimi17]

Authors: Shitao Tang ; Fuyang Zhang ; Jiacheng Chen ; Peng Wang ; Yasutaka Furukawa

This paper introduces MVDiffusion, a simple yet effective multi-view image generation method for scenarios where pixel-to-pixel correspondences are available, such as perspective crops from panorama or multi-view images given geometry (depth maps and poses). Unlike prior methods that rely on iterative image warping and inpainting, MVDiffusion concurrently generates all images with a global awareness, encompassing high resolution and rich content, effectively addressing the error accumulation prevalent in preceding models. MVDiffusion specifically incorporates a correspondence-aware attention mechanism, enabling effective cross-view interaction. This mechanism underpins three pivotal modules: 1) a generation module that produces low-resolution images while maintaining global correspondence, 2) an interpolation module that densifies spatial coverage between images, and 3) a super-resolution module that upscales into high-resolution images. In terms of panoramic imagery, MVDiffusion generates high-resolution photorealistic images up to 1024*1024 pixels. For geometry-conditioned multi-view image generation, MVDiffusion demonstrates state-of-the-art performance on texture-map generation for a given scene mesh. We recommend referring to our Arxiv version at https://arxiv.org/pdf/2307.01097.pdf for the latest update. The project page is at https://mvdiffusion.github.io/.

#2 Unexpected Improvements to Expected Improvement for Bayesian Optimization [PDF3] [Copy] [Kimi9]

Authors: Sebastian Ament ; Samuel Daulton ; David Eriksson ; Maximilian Balandat ; Eytan Bakshy

Expected Improvement (EI) is arguably the most popular acquisition function in Bayesian optimization and has found countless successful applications, but its performance is often exceeded by that of more recent methods. Notably, EI and its variants, including for the parallel and multi-objective settings, are challenging to optimize because their acquisition values vanish numerically in many regions. This difficulty generally increases as the number of observations, dimensionality of the search space, or the number of constraints grow, resulting in performance that is inconsistent across the literature and most often sub-optimal. Herein, we propose LogEI, a new family of acquisition functions whose members either have identical or approximately equal optima as their canonical counterparts, but are substantially easier to optimize numerically. We demonstrate that numerical pathologies manifest themselves in “classic” analytic EI, Expected Hypervolume Improvement (EHVI), as well as their constrained, noisy, and parallel variants, and propose corresponding reformulations that remedy these pathologies. Our empirical results show that members of the LogEI family of acquisition functions substantially improve on the optimization performance of their canonical counterparts and surprisingly, are on par with or exceed the performance of recent state-of-the-art acquisition functions, highlighting the understated role of numerical optimization in the literature.

#3 An Optimal and Scalable Matrix Mechanism for Noisy Marginals under Convex Loss Functions [PDF] [Copy] [Kimi]

Authors: Yingtai Xiao ; Guanlin He ; Danfeng Zhang ; Daniel Kifer

Noisy marginals are a common form of confidentiality-protecting data release and are useful for many downstream tasks such as contingency table analysis, construction of Bayesian networks, and even synthetic data generation. Privacy mechanisms that provide unbiased noisy answers to linear queries (such as marginals) are known as matrix mechanisms.We propose ResidualPlanner, a matrix mechanism for marginals with Gaussian noise that is both optimal and scalable. ResidualPlanner can optimize for many loss functions that can be written as a convex function of marginal variances (prior work was restricted to just one predefined objective function). ResidualPlanner can optimize the accuracy of marginals in large scale settings in seconds, even when the previous state of the art (HDMM) runs out of memory. It even runs on datasets with 100 attributes in a couple of minutes. Furthermore ResidualPlanner can efficiently compute variance/covariance values for each marginal (prior methods quickly run out of memory, even for relatively small datasets).

#4 Kernelized Cumulants: Beyond Kernel Mean Embeddings [PDF1] [Copy] [Kimi1]

Authors: Patric Bonnier ; Harald Oberhauser ; Zoltan Szabo

In $\mathbb{R}^d$, it is well-known that cumulants provide an alternative to moments that can achieve the same goals with numerous benefits such as lower variance estimators. In this paper we extend cumulants to reproducing kernel Hilbert spaces (RKHS) using tools from tensor algebras and show that they are computationally tractable by a kernel trick. These kernelized cumulants provide a new set of all-purpose statistics; the classical maximum mean discrepancy and Hilbert-Schmidt independence criterion arise as the degree one objects in our general construction. We argue both theoretically and empirically (on synthetic, environmental, and traffic data analysis) that going beyond degree one has several advantages and can be achieved with the same computational complexity and minimal overhead in our experiments.

#5 Grounding Neural Inference with Satisfiability Modulo Theories [PDF] [Copy] [Kimi1]

Authors: Zifan Wang ; Saranya Vijayakumar ; Kaiji Lu ; Vijay Ganesh ; Somesh Jha ; Matt Fredrikson

Recent techniques that integrate solver layers into Deep Neural Networks (DNNs) have shown promise in bridging a long-standing gap between inductive learning and symbolic reasoning techniques. In this paper we present a set of techniques for integrating Satisfiability Modulo Theories (SMT) solvers into the forward and backward passes of a deep network layer, called SMTLayer.Using this approach, one can encode rich domain knowledge into the network in the form of mathematical formulas.In the forward pass, the solver uses symbols produced by prior layers, along with these formulas, to construct inferences; in the backward pass, the solver informs updates to the network, driving it towards representations that are compatible with the solver's theory.Notably, the solver need not be differentiable. We implement SMTLayer as a Pytorch module, and our empirical results show that it leads to models that 1) require fewer training samples than conventional models, 2) that are robust to certain types of covariate shift, and 3) that ultimately learn representations that are consistent with symbolic knowledge, and thus naturally interpretable.

#6 Let the Flows Tell: Solving Graph Combinatorial Problems with GFlowNets [PDF1] [Copy] [Kimi3]

Authors: Dinghuai Zhang ; Hanjun Dai ; Nikolay Malkin ; Aaron Courville ; Yoshua Bengio ; Ling Pan

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to apply machine learning methods. The highly structured constraints in these problems can hinder either optimization or sampling directly in the solution space.On the other hand, GFlowNets have recently emerged as a powerful machinery to efficiently sample from composite unnormalized densities sequentially and have the potential to amortize such solution-searching processes in CO, as well as generate diverse solution candidates.In this paper, we design Markov decision processes (MDPs) for different combinatorial problems and propose to train conditional GFlowNets to sample from the solution space. Efficient training techniques are also developed to benefit long-range credit assignment.Through extensive experiments on a variety of different CO tasks with synthetic and realistic data, we demonstrate that GFlowNet policies can efficiently find high-quality solutions.Our implementation is open-sourced at https://github.com/zdhNarsil/GFlowNet-CombOpt.

#7 Exploring Geometry of Blind Spots in Vision models [PDF1] [Copy] [Kimi3]

Authors: Sriram Balasubramanian ; Gaurang Sriramanan ; Vinu Sankar Sadasivan ; Soheil Feizi

Despite the remarkable success of deep neural networks in a myriad of settings, several works have demonstrated their overwhelming sensitivity to near-imperceptible perturbations, known as adversarial attacks. On the other hand, prior works have also observed that deep networks can be under-sensitive, wherein large-magnitude perturbations in input space do not induce appreciable changes to network activations. In this work, we study in detail the phenomenon of under-sensitivity in vision models such as CNNs and Transformers, and present techniques to study the geometry and extent of “equi-confidence” level sets of such networks. We propose a Level Set Traversal algorithm that iteratively explores regions of high confidence with respect to the input space using orthogonal components of the local gradients. Given a source image, we use this algorithm to identify inputs that lie in the same equi-confidence level set as the source image despite being perceptually similar to arbitrary images from other classes. We further observe that the source image is linearly connected by a high-confidence path to these inputs, uncovering a star-like structure for level sets of deep networks. Furthermore, we attempt to identify and estimate the extent of these connected higher-dimensional regions over which the model maintains a high degree of confidence.

#8 The Exact Sample Complexity Gain from Invariances for Kernel Regression [PDF] [Copy] [Kimi1]

Authors: Behrooz Tahmasebi ; Stefanie Jegelka

In practice, encoding invariances into models improves sample complexity. In this work, we study this phenomenon from a theoretical perspective. In particular, we provide minimax optimal rates for kernel ridge regression on compact manifolds, with a target function that is invariant to a group action on the manifold. Our results hold for any smooth compact Lie group action, even groups of positive dimension. For a finite group, the gain effectively multiplies the number of samples by the group size. For groups of positive dimension, the gain is observed by a reduction in the manifold's dimension, in addition to a factor proportional to the volume of the quotient space. Our proof takes the viewpoint of differential geometry, in contrast to the more common strategy of using invariant polynomials. This new geometric viewpoint on learning with invariances may be of independent interest.

#9 Behavior Alignment via Reward Function Optimization [PDF3] [Copy] [Kimi2]

Authors: Dhawal Gupta ; Yash Chandak ; Scott Jordan ; Philip Thomas ; Bruno C. da Silva

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.

#10 On the Planning Abilities of Large Language Models - A Critical Investigation [PDF3] [Copy] [Kimi5]

Authors: Karthik Valmeekam ; Matthew Marquez ; Sarath Sreedharan ; Subbarao Kambhampati

Intrigued by the claims of emergent reasoning capabilities in LLMs trained on general web corpora, in this paper, we set out to investigate their planning capabilities. We aim to evaluate (1) the effectiveness of LLMs in generating plans autonomously in commonsense planning tasks and (2) the potential of LLMs as a source of heuristic guidance for other agents (AI planners) in their planning tasks. We conduct a systematic study by generating a suite of instances on domains similar to the ones employed in the International Planning Competition and evaluate LLMs in two distinct modes: autonomous and heuristic. Our findings reveal that LLMs’ ability to generate executable plans autonomously is rather limited, with the best model (GPT-4) having an average success rate of ~12% across the domains. However, the results in the heuristic mode show more promise. In the heuristic mode, we demonstrate that LLM-generated plans can improve the search process for underlying sound planners and additionally show that external verifiers can help provide feedback on the generated plans and back-prompt the LLM for better plan generation.

#11 Which Models have Perceptually-Aligned Gradients? An Explanation via Off-Manifold Robustness [PDF1] [Copy] [Kimi4]

Authors: Suraj Srinivas ; Sebastian Bordt ; Himabindu Lakkaraju

One of the remarkable properties of robust computer vision models is that their input-gradients are often aligned with human perception, referred to in the literature as perceptually-aligned gradients (PAGs). Despite only being trained for classification, PAGs cause robust models to have rudimentary generative capabilities, including image generation, denoising, and in-painting. However, the underlying mechanisms behind these phenomena remain unknown. In this work, we provide a first explanation of PAGs via \emph{off-manifold robustness}, which states that models must be more robust off- the data manifold than they are on-manifold. We first demonstrate theoretically that off-manifold robustness leads input gradients to lie approximately on the data manifold, explaining their perceptual alignment. We then show that Bayes optimal models satisfy off-manifold robustness, and confirm the same empirically for robust models trained via gradient norm regularization, randomized smoothing, and adversarial training with projected gradient descent. Quantifying the perceptual alignment of model gradients via their similarity with the gradients of generative models, we show that off-manifold robustness correlates well with perceptual alignment. Finally, based on the levels of on- and off-manifold robustness, we identify three different regimes of robustness that affect both perceptual alignment and model accuracy: weak robustness, bayes-aligned robustness, and excessive robustness. Code is available at https://github.com/tml-tuebingen/pags.

#12 Epistemic Neural Networks [PDF2] [Copy] [Kimi3]

Authors: Ian Osband ; Zheng Wen ; Seyed Mohammad Asghari ; Vikranth Dwaracherla ; MORTEZA IBRAHIMI ; Xiuyuan Lu ; Benjamin Van Roy

Intelligence relies on an agent's knowledge of what it does not know.This capability can be assessed based on the quality of joint predictions of labels across multiple inputs.In principle, ensemble-based approaches can produce effective joint predictions, but the computational costs of large ensembles become prohibitive.We introduce the epinet: an architecture that can supplement any conventional neural network, including large pretrained models, and can be trained with modest incremental computation to estimate uncertainty.With an epinet, conventional neural networks outperform very large ensembles, consisting of hundreds or more particles, with orders of magnitude less computation.The epinet does not fit the traditional framework of Bayesian neural networks.To accommodate development of approaches beyond BNNs, such as the epinet, we introduce the epistemic neural network (ENN) as a general interface for models that produce joint predictions.

#13 Calibrated Stackelberg Games: Learning Optimal Commitments Against Calibrated Agents [PDF1] [Copy] [Kimi1]

Authors: Nika Haghtalab ; Chara Podimata ; Kunhe Yang

In this paper, we introduce a generalization of the standard Stackelberg Games (SGs) framework: _Calibrated Stackelberg Games_. In CSGs, a principal repeatedly interacts with an agent who (contrary to standard SGs) does not have direct access to the principal's action but instead best responds to _calibrated forecasts_ about it. CSG is a powerful modeling tool that goes beyond assuming that agents use ad hoc and highly specified algorithms for interacting in strategic settings to infer the principal's actions and thus more robustly addresses real-life applications that SGs were originally intended to capture. Along with CSGs, we also introduce a stronger notion of calibration, termed _adaptive calibration_, that provides fine-grained any-time calibration guarantees against adversarial sequences. We give a general approach for obtaining adaptive calibration algorithms and specialize them for finite CSGs. In our main technical result, we show that in CSGs, the principal can achieve utility that converges to the optimum Stackelberg value of the game both in _finite_ and _continuous_ settings and that no higher utility is achievable. Two prominent and immediate applications of our results are the settings of learning in Stackelberg Security Games and strategic classification, both against _calibrated_ agents.

#14 The Equivalence of Dynamic and Strategic Stability under Regularized Learning in Games [PDF] [Copy] [Kimi3]

Authors: Victor Boone ; Panayotis Mertikopoulos

In this paper, we examine the long-run behavior of regularized, no-regret learning in finite N-player games. A well-known result in the field states that the empirical frequencies of play under no-regret learning converge to the game’s set of coarse correlated equilibria; however, our understanding of how the players' _actual strategies_ evolve over time is much more limited – and, in many cases, non-existent. This issue is exacerbated further by a series of recent results showing that _only_ strict Nash equilibria are stable and attracting under regularized learning, thus making the relation between learning and _pointwise_ solution concepts particularly elusive. In lieu of this, we take a more general approach and instead seek to characterize the _setwise_ rationality properties of the players' day-to-day trajectory of play. To do so, we focus on one of the most stringent criteria of setwise strategic stability, namely that any unilateral deviation from the set in question incurs a cost to the deviator – a property known as _closedness under better replies_ (club). In so doing, we obtain a remarkable equivalence between strategic and dynamic stability: _a product of pure strategies is closed under better replies if and only if its span is stable and attracting under regularized learning._ In addition, we estimate the rate of convergence to such sets, and we show that methods based on entropic regularization (like the exponential weights algorithm) converge at a geometric rate, while projection-based methods converge within a finite number of iterations, even with bandit, payoff-based feedback.

#15 Survival Instinct in Offline Reinforcement Learning [PDF3] [Copy] [Kimi4]

Authors: Anqi Li ; Dipendra Misra ; Andrey Kolobov ; Ching-An Cheng

We present a novel observation about the behavior of offline reinforcement learning (RL) algorithms: on many benchmark datasets, offline RL can produce well-performing and safe policies even when trained with "wrong" reward labels, such as those that are zero everywhere or are negatives of the true rewards. This phenomenon cannot be easily explained by offline RL's return maximization objective. Moreover, it gives offline RL a degree of robustness that is uncharacteristic of its online RL counterparts, which are known to be sensitive to reward design. We demonstrate that this surprising robustness property is attributable to an interplay between the notion of *pessimism* in offline RL algorithms and certain implicit biases in common data collection practices. As we prove in this work, pessimism endows the agent with a *survival instinct*, i.e., an incentive to stay within the data support in the long term, while the limited and biased data coverage further constrains the set of survival policies. Formally, given a reward class -- which may not even contain the true reward -- we identify conditions on the training data distribution that enable offline RL to learn a near-optimal and safe policy from any reward within the class. We argue that the survival instinct should be taken into account when interpreting results from existing offline RL benchmarks and when creating future ones. Our empirical and theoretical results suggest a new paradigm for offline RL, whereby an agent is "nudged" to learn a desirable behavior with imperfect reward but purposely biased data coverage. Please visit our website [https://survival-instinct.github.io](https://survival-instinct.github.io) for accompanied code and videos.

#16 DiffInfinite: Large Mask-Image Synthesis via Parallel Random Patch Diffusion in Histopathology [PDF1] [Copy] [Kimi5]

Authors: Marco Aversa ; Gabriel Nobis ; Miriam Hägele ; Kai Standvoss ; Mihaela Chirica ; Roderick Murray-Smith ; Ahmed Alaa ; Lukas Ruff ; Daniela Ivanova ; Wojciech Samek ; Frederick Klauschen ; Bruno Sanguinetti ; Luis Oala

We present DiffInfinite, a hierarchical diffusion model that generates arbitrarily large histological images while preserving long-range correlation structural information. Our approach first generates synthetic segmentation masks, subsequently used as conditions for the high-fidelity generative diffusion process. The proposed sampling method can be scaled up to any desired image size while only requiring small patches for fast training. Moreover, it can be parallelized more efficiently than previous large-content generation methods while avoiding tiling artifacts. The training leverages classifier-free guidance to augment a small, sparsely annotated dataset with unlabelled data. Our method alleviates unique challenges in histopathological imaging practice: large-scale information, costly manual annotation, and protective data handling. The biological plausibility of DiffInfinite data is evaluated in a survey by ten experienced pathologists as well as a downstream classification and segmentation task. Samples from the model score strongly on anti-copying metrics which is relevant for the protection of patient data.

#17 Train Once, Get a Family: State-Adaptive Balances for Offline-to-Online Reinforcement Learning [PDF] [Copy] [Kimi]

Authors: Shenzhi Wang ; Qisen Yang ; Jiawei Gao ; Matthieu Lin ; HAO CHEN ; Liwei Wu ; Ning Jia ; Shiji Song ; Gao Huang

Offline-to-online reinforcement learning (RL) is a training paradigm that combines pre-training on a pre-collected dataset with fine-tuning in an online environment. However, the incorporation of online fine-tuning can intensify the well-known distributional shift problem. Existing solutions tackle this problem by imposing a policy constraint on the policy improvement objective in both offline and online learning. They typically advocate a single balance between policy improvement and constraints across diverse data collections. This one-size-fits-all manner may not optimally leverage each collected sample due to the significant variation in data quality across different states. To this end, we introduce Family Offline-to-Online RL (FamO2O), a simple yet effective framework that empowers existing algorithms to determine state-adaptive improvement-constraint balances. FamO2O utilizes a universal model to train a family of policies with different improvement/constraint intensities, and a balance model to select a suitable policy for each state. Theoretically, we prove that state-adaptive balances are necessary for achieving a higher policy performance upper bound. Empirically, extensive experiments show that FamO2O offers a statistically significant improvement over various existing methods, achieving state-of-the-art performance on the D4RL benchmark. Codes are available at https://github.com/LeapLabTHU/FamO2O.

#18 Model Sparsity Can Simplify Machine Unlearning [PDF3] [Copy] [Kimi4]

Authors: jinghan jia ; Jiancheng Liu ; Parikshit Ram ; Yuguang Yao ; Gaowen Liu ; Yang Liu ; PRANAY SHARMA ; Sijia Liu

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.

#19 Gaussian Partial Information Decomposition: Bias Correction and Application to High-dimensional Data [PDF1] [Copy] [Kimi1]

Authors: Praveen Venkatesh ; Corbett Bennett ; Sam Gale ; Tamina Ramirez ; Greggory Heller ; Severine Durand ; Shawn Olsen ; Stefan Mihalas

Recent advances in neuroscientific experimental techniques have enabled us to simultaneously record the activity of thousands of neurons across multiple brain regions. This has led to a growing need for computational tools capable of analyzing how task-relevant information is represented and communicated between several brain regions. Partial information decompositions (PIDs) have emerged as one such tool, quantifying how much unique, redundant and synergistic information two or more brain regions carry about a task-relevant message. However, computing PIDs is computationally challenging in practice, and statistical issues such as the bias and variance of estimates remain largely unexplored. In this paper, we propose a new method for efficiently computing and estimating a PID definition on multivariate Gaussian distributions. We show empirically that our method satisfies an intuitive additivity property, and recovers the ground truth in a battery of canonical examples, even at high dimensionality. We also propose and evaluate, for the first time, a method to correct the bias in PID estimates at finite sample sizes. Finally, we demonstrate that our Gaussian PID effectively characterizes inter-areal interactions in the mouse brain, revealing higher redundancy between visual areas when a stimulus is behaviorally relevant.

#20 Convex and Non-convex Optimization Under Generalized Smoothness [PDF1] [Copy] [Kimi4]

Authors: Haochuan Li ; Jian Qian ; Yi Tian ; Alexander Rakhlin ; Ali Jadbabaie

Classical analysis of convex and non-convex optimization methods often requires the Lipschitz continuity of the gradient, which limits the analysis to functions bounded by quadratics. Recent work relaxed this requirement to a non-uniform smoothness condition with the Hessian norm bounded by an affine function of the gradient norm, and proved convergence in the non-convex setting via gradient clipping, assuming bounded noise. In this paper, we further generalize this non-uniform smoothness condition and develop a simple, yet powerful analysis technique that bounds the gradients along the trajectory, thereby leading to stronger results for both convex and non-convex optimization problems. In particular, we obtain the classical convergence rates for (stochastic) gradient descent and Nesterov's accelerated gradient method in the convex and/or non-convex setting under this general smoothness condition. The new analysis approach does not require gradient clipping and allows heavy-tailed noise with bounded variance in the stochastic setting.

#21 Distance-Restricted Folklore Weisfeiler-Leman GNNs with Provable Cycle Counting Power [PDF] [Copy] [Kimi]

Authors: Junru Zhou ; Jiarui Feng ; Xiyuan Wang ; Muhan Zhang

The ability of graph neural networks (GNNs) to count certain graph substructures, especially cycles, is important for the success of GNNs on a wide range of tasks. It has been recently used as a popular metric for evaluating the expressive power of GNNs. Many of the proposed GNN models with provable cycle counting power are based on subgraph GNNs, i.e., extracting a bag of subgraphs from the input graph, generating representations for each subgraph, and using them to augment the representation of the input graph. However, those methods require heavy preprocessing, and suffer from high time and memory costs. In this paper, we overcome the aforementioned limitations of subgraph GNNs by proposing a novel class of GNNs---$d$-Distance-Restricted FWL(2) GNNs, or $d$-DRFWL(2) GNNs, based on the well-known FWL(2) algorithm. As a heuristic method for graph isomorphism testing, FWL(2) colors all node pairs in a graph and performs message passing among those node pairs. In order to balance the expressive power and complexity, $d$-DRFWL(2) GNNs simplify FWL(2) by restricting the range of message passing to node pairs whose mutual distances are at most $d$. This way, $d$-DRFWL(2) GNNs exploit graph sparsity while avoiding the expensive subgraph extraction operations in subgraph GNNs, making both the time and space complexity lower. We theoretically investigate both the discriminative power and the cycle counting power of $d$-DRFWL(2) GNNs. Our most important finding is that $d$-DRFWL(2) GNNs have provably strong cycle counting power even with $d=2$: they can count all 3, 4, 5, 6-cycles. Since 6-cycles (e.g., benzene rings) are ubiquitous in organic molecules, being able to detect and count them is crucial for achieving robust and generalizable performance on molecular tasks. Experiments on both synthetic datasets and molecular datasets verify our theory. To the best of our knowledge, 2-DRFWL(2) GNN is the most efficient GNN model to date (both theoretically and empirically) that can count up to 6-cycles.

#22 Skill-it! A data-driven skills framework for understanding and training language models [PDF2] [Copy] [Kimi]

Authors: Mayee Chen ; Nicholas Roberts ; Kush Bhatia ; Jue WANG ; Ce Zhang ; Frederic Sala ; Christopher Ré

The quality of training data impacts the performance of pre-trained large language models (LMs). Given a fixed budget of tokens, we study how to best select data that leads to good downstream model performance across tasks. We develop a new framework based on a simple hypothesis: just as humans acquire interdependent skills in a deliberate order, language models also follow a natural order when learning a set of skills from their training data. If such an order exists, it can be utilized for improved understanding of LMs and for data-efficient training. Using this intuition, our framework formalizes the notion of a skill and of an ordered set of skills in terms of the associated data. First, using both synthetic and real data, we demonstrate that these ordered skill sets exist, and that their existence enables more advanced skills to be learned with less data when we train on their prerequisite skills. Second, using our proposed framework, we introduce an online data sampling algorithm, Skill-It, over mixtures of skills for both continual pre-training and fine-tuning regimes, where the objective is to efficiently learn multiple skills in the former and an individual skill in the latter. On the LEGO synthetic in the continual pre-training setting, Skill-It obtains 37.5 points higher accuracy than random sampling. On the Natural Instructions dataset in the fine-tuning setting, Skill-It reduces the validation loss on the target skill by 13.6% versus training on data associated with the target skill itself. We apply our skills framework on the RedPajama dataset to continually pre-train a 3B-parameter LM, achieving higher accuracy on the LM Evaluation Harness with 1B tokens than the baseline approach of sampling uniformly over data sources with 3B tokens.

#23 MMD-Fuse: Learning and Combining Kernels for Two-Sample Testing Without Data Splitting [PDF1] [Copy] [Kimi]

Authors: Felix Biggs ; Antonin Schrab ; Arthur Gretton

We propose novel statistics which maximise the power of a two-sample test based on the Maximum Mean Discrepancy (MMD), byadapting over the set of kernels used in defining it.For finite sets, this reduces to combining (normalised) MMD values under each of these kernels via a weighted soft maximum.Exponential concentration bounds are proved for our proposed statistics under the null and alternative.We further show how these kernels can be chosen in a data-dependent but permutation-independent way, in a well-calibrated test, avoiding data splitting.This technique applies more broadly to general permutation-based MMD testing, and includes the use of deep kernels with features learnt using unsupervised models such as auto-encoders.We highlight the applicability of our MMD-Fuse tests on both synthetic low-dimensional and real-world high-dimensional data, and compare its performance in terms of power against current state-of-the-art kernel tests.

#24 Restless Bandits with Average Reward: Breaking the Uniform Global Attractor Assumption [PDF1] [Copy] [Kimi]

Authors: Yige Hong ; Qiaomin Xie ; Yudong Chen ; Weina Wang

We study the infinite-horizon Restless Bandit problem with the average reward criterion, under both discrete-time and continuous-time settings.A fundamental goal is to design computationally efficient policies that achieve a diminishing optimality gap as the number of arms, $N$, grows large. Existing results on asymptotic optimality all rely on the uniform global attractor property (UGAP), a complex and challenging-to-verify assumption. In this paper, we propose a general, simulation-based framework, Follow-the-Virtual-Advice, that converts any single-armed policy into a policy for the original $N$-armed problem. This is done by simulating the single-armed policy on each arm and carefully steering the real state towards the simulated state. Our framework can be instantiated to produce a policy with an $O(1/\sqrt{N})$ optimality gap. In the discrete-time setting, our result holds under a simpler synchronization assumption, which covers some problem instances that violate UGAP. More notably, in the continuous-time setting, we do not require \emph{any} additional assumptions beyond the standard unichain condition. In both settings, our work is the first asymptotic optimality result that does not require UGAP.

#25 Alternation makes the adversary weaker in two-player games [PDF1] [Copy] [Kimi]

Authors: Volkan Cevher ; Ashok Cutkosky ; Ali Kavis ; Georgios Piliouras ; Stratis Skoulakis ; Luca Viano

Motivated by alternating game-play in two-player games, we study an altenating variant of the \textit{Online Linear Optimization} (OLO). In alternating OLO, a \textit{learner} at each round $t \in [n]$ selects a vector $x^t$ and then an \textit{adversary} selects a cost-vector $c^t \in [-1,1]^n$. The learner then experiences cost $(c^t + c^{t-1})^\top x^t$ instead of $(c^t)^\top x^t$ as in standard OLO. We establish that under this small twist, the $\Omega(\sqrt{T})$ lower bound on the regret is no longer valid. More precisely, we present two online learning algorithms for alternating OLO that respectively admit $\mathcal{O}((\log n)^{4/3} T^{1/3})$ regret for the $n$-dimensional simplex and $\mathcal{O}(\rho \log T)$ regret for the ball of radius $\rho>0$. Our results imply that in alternating game-play, an agent can always guarantee $\mathcal{\tilde{O}}((\log n)^{4/3} T^{1/3})$ regardless the strategies of the other agent while the regret bound improves to $\mathcal{O}(\log T)$ in case the agent admits only two actions.