ICML 2023 Papers

AdaBoost is a classic boosting algorithm for combining multiple inaccurate classifiers produced by a weak learner, to produce a strong learner with arbitrarily high accuracy when given enough training data. Determining the optimal number of samples necessary to obtain a given accuracy of the strong learner, is a basic learning theoretic question. Larsen and Ritzert (NeurIPS'22) recently presented the first provably optimal weak-to-strong learner. However, their algorithm is somewhat complicated and it remains an intriguing question whether the prototypical boosting algorithm AdaBoost also makes optimal use of training samples. In this work, we answer this question in the negative. Concretely, we show that the sample complexity of AdaBoost, and other classic variations thereof, are sub-optimal by at least one logarithmic factor in the desired accuracy of the strong learner.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N+D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D=1 and to diffusion models when D$\to\infty$. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D$\to\infty$) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64$\times$64 datasets/LSUN Churches 256$\times$256, with median Ds. In class-conditional setting, D=2048 yields current state-of-the-art FID of 1.74 on CIFAR-10 without additional training. Furthermore, we demonstrate that models with smaller $D$ exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small $L^2$ error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in $\epsilon$-accuracy can be done in $\tilde O\left(\frac{d \log (1/\delta)}{\epsilon}\right)$ steps: 1) the variance-$\delta$ Gaussian perturbation of any data distribution; 2) data distributions with $1/\delta$-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

Dictionary learning, which approximates data samples by a set of shared atoms, is a fundamental task in representation learning. However, dictionary learning over graphs, namely graph dictionary learning (GDL), is much more challenging than vectorial data as graphs lie in disparate metric spaces. The sparse literature on GDL formulates the problem from the reconstructive view and often learns linear graph embeddings with a high computational cost. In this paper, we propose a Fused Gromov-Wasserstein (FGW) Mixture Model named FraMe to address the GDL problem from the generative view. Equipped with the graph generation function based on the radial basis function kernel and FGW distance, FraMe generates nonlinear embedding spaces, which, as we theoretically proved, provide a good approximation of the original graph spaces. A fast solution is further proposed on top of the expectation-maximization algorithm with guaranteed convergence. Extensive experiments demonstrate the effectiveness of the obtained node and graph embeddings, and our algorithm achieves significant improvements over the state-of-the-art methods.

Symbolic regression (SR) is the problem of learning a symbolic expression from numerical data. Recently, deep neural models trained on procedurally-generated synthetic datasets showed competitive performance compared to more classical Genetic Programming (GP) ones. Unlike their GP counterparts, these neural approaches are trained to generate expressions from datasets given as context. This allows them to produce accurate expressions in a single forward pass at test time. However, they usually do not benefit from search abilities, which result in low performance compared to GP on out-of-distribution datasets. In this paper, we propose a novel method which provides the best of both worlds, based on a Monte-Carlo Tree Search procedure using a context-aware neural mutation model, which is initially pre-trained to learn promising mutations, and further refined from successful experiences in an online fashion. The approach demonstrates state-of-the-art performance on the well-known SRBench benchmark.

We provide a full characterisation of all of the possible group equivariant neural networks whose layers are some tensor power of $\mathbb{R}^{n}$ for three symmetry groups that are missing from the machine learning literature: $O(n)$, the orthogonal group; $SO(n)$, the special orthogonal group; and $Sp(n)$, the symplectic group. In particular, we find a spanning set of matrices for the learnable, linear, equivariant layer functions between such tensor power spaces in the standard basis of $\mathbb{R}^{n}$ when the group is $O(n)$ or $SO(n)$, and in the symplectic basis of $\mathbb{R}^{n}$ when the group is $Sp(n)$.

Many problems in science and engineering involve optimizing an expensive black-box function over a high-dimensional space. In the offline model-based optimization (MBO) setting, we assume access to a fixed, offline dataset for pretraining and a small budget for online function evaluations. Prior approaches seek to utilize the offline data to approximate the function or its inverse but are not sufficiently accurate far from the data distribution. We propose BONET, a generative framework for pretraining a novel model-based optimizer using offline datasets. In BONET, we train an autoregressive model on fixed-length trajectories derived from an offline dataset. We design a sampling strategy to synthesize trajectories from offline data using a simple heuristic of rolling out monotonic transitions from low-fidelity to high-fidelity samples. Empirically, we instantiate BONET using a causally masked Transformer (Radford et al., 2019) and evaluate it on Design-Bench (Trabucco et al., 2022), where we rank the best on average, outperforming state-of-the-art baselines.

Neural network approaches for meta-learning distributions over functions have desirable properties such as increased flexibility and a reduced complexity of inference. Building on the successes of denoising diffusion models for generative modelling, we propose Neural Diffusion Processes (NDPs), a novel approach that learns to sample from a rich distribution over functions through its finite marginals. By introducing a custom attention block we are able to incorporate properties of stochastic processes, such as exchangeability, directly into the NDP's architecture. We empirically show that NDPs can capture functional distributions close to the true Bayesian posterior, demonstrating that they can successfully emulate the behaviour of Gaussian processes and surpass the performance of neural processes. NDPs enable a variety of downstream tasks, including regression, implicit hyperparameter marginalisation, non-Gaussian posterior prediction and global optimisation.

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive to information contained at distant nodes. Despite recent methods introduced to mitigate this issue, an understanding of the causes for over-squashing and of possible solutions are lacking. In this theoretical work, we prove that: (i) Neural network width can mitigate over-squashing, but at the cost of making the whole network more sensitive; (ii) Conversely, depth cannot help mitigate over-squashing: increasing the number of layers leads to over-squashing being dominated by vanishing gradients; (iii) The graph topology plays the greatest role, since over-squashing occurs between nodes at high commute time. Our analysis provides a unified framework to study different recent methods introduced to cope with over-squashing and serves as a justification for a class of methods that fall under graph rewiring.

Model stitching---where the internal representations of two neural networks are aligned linearly---helped demonstrate that the representations of different neural networks for the same task are surprisingly similar in a functional sense. At the same time, the representations of adversarially robust networks are considered to be different from non-robust representations. For example, robust image classifiers are invertible, while non-robust networks are not. Here, we investigate the functional similarity of robust and non-robust representations for image classification with the help of model stitching. We find that robust and non-robust networks indeed have different representations. However, these representations are compatible regarding accuracy. From the point of view of robust accuracy, compatibility decreases quickly after the first few layers but the representations become compatible again in the last layers, in the sense that the properties of the front model can be recovered. Moreover, this is true even in the case of cross-task stitching. Our results suggest that stitching in the initial, preprocessing layers and the final, abstract layers test different kinds of compatibilities. In particular, the final layers are easy to match, because their representations depend mostly on the same abstract task specification, in our case, the classification of the input into $n$ classes.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty $\lambda$ and the limiting subsample aspect ratio $\phi_s$ (the ratio of the feature size to the subsample size), we characterize contours in the $(\lambda, \phi_s)$-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

In this paper, we study the stochastic linear bandit problem under the additional requirements of *differential privacy*, *robustness* and *batched observations*. In particular, we assume an adversary randomly chooses a constant fraction of the observed rewards in each batch, replacing them with arbitrary numbers. We present differentially private and robust variants of the arm elimination algorithm using logarithmic batch queries under two privacy models and provide regret bounds in both settings. In the first model, every reward in each round is reported by a potentially different client, which reduces to standard local differential privacy (LDP). In the second model, every action is "owned" by a different client, who may aggregate the rewards over multiple queries and privatize the aggregate response instead. To the best of our knowledge, our algorithms are the first simultaneously providing differential privacy and adversarial robustness in the stochastic linear bandits problem.

There is a growing concern that learned conditional generative models may output samples that are substantially similar to some copyrighted data $C$ that was in their training set. We give a formal definition of near access-freeness (NAF) and prove bounds on the probability that a model satisfying this definition outputs a sample similar to $C$, even if $C$ is included in its training set. Roughly speaking, a generative model $p$ is $k$-NAF if for every potentially copyrighted data $C$, the output of $p$ diverges by at most $k$-bits from the output of a model $q$ that did not access $C$ at all. We also give generative model learning algorithms, which efficiently modify the original generative model learning algorithm in a black box manner, that output generative models with strong bounds on the probability of sampling protected content. Furthermore, we provide promising experiments for both language (transformers) and image (diffusion) generative models, showing minimal degradation in output quality while ensuring strong protections against sampling protected content.

Many deep generative models are defined as a push-forward of a Gaussian measure by a continuous generator, such as Generative Adversarial Networks (GANs) or Variational Auto-Encoders (VAEs). This work explores the latent space of such deep generative models. A key issue with these models is their tendency to output samples outside of the support of the target distribution when learning disconnected distributions. We investigate the relationship between the performance of these models and the geometry of their latent space. Building on recent developments in geometric measure theory, we prove a sufficient condition for optimality in the case where the dimension of the latent space is larger than the number of modes. Through experiments on GANs, we demonstrate the validity of our theoretical results and gain new insights into the latent space geometry of these models. Additionally, we propose a truncation method that enforces a simplicial cluster structure in the latent space and improves the performance of GANs.

Representation learning and exploration are among the key challenges for any deep reinforcement learning agent. In this work, we provide a singular value decomposition based method that can be used to obtain representations that preserve the underlying transition structure in the domain. Perhaps interestingly, we show that these representations also capture the relative frequency of state visitations, thereby providing an estimate for pseudo-counts for free. To scale this decomposition method to large-scale domains, we provide an algorithm that never requires building the transition matrix, can make use of deep networks, and also permits mini-batch training. Further, we draw inspiration from predictive state representations and extend our decomposition method to partially observable environments. With experiments on multi-task settings with partially observable domains, we show that the proposed method can not only learn useful representation on DM-Lab-30 environments (that have inputs involving language instructions, pixel images, rewards, among others) but it can also be effective at hard exploration tasks in DM-Hard-8 environments.

Simulation-free methods for training continuous-time generative models construct probability paths that go between noise distributions and individual data samples. Recent works, such as Flow Matching, derived paths that are optimal for each data sample. However, these algorithms rely on independent data and noise samples, and do not exploit underlying structure in the data distribution for constructing probability paths. We propose Multisample Flow Matching, a more general framework that uses non-trivial couplings between data and noise samples while satisfying the correct marginal constraints. At small overhead costs, this generalization allows us to (i) reduce gradient variance during training, (ii) obtain straighter flows for the learned vector field, which allows us to generate high-quality samples using fewer function evaluations, and (iii) obtain transport maps with low cost in high dimensions, which has applications beyond generative modeling. Importantly, we do so in a completely simulation-free manner with a simple minimization objective. We show that our proposed methods improve sample consistency on downsampled ImageNet data sets, and lead to better low-cost sample generation.

Real-world data can be multimodal distributed, e.g., data describing the opinion divergence in a community, the interspike interval distribution of neurons, and the oscillators natural frequencies. Generating multimodal distributed real-world data has become a challenge to existing generative adversarial networks (GANs). For example, it is often observed that Neural SDEs have only demonstrated successfully performance mainly in generating unimodal time series datasets. In this paper, we propose a novel time series generator, named directed chain GANs (DC-GANs), which inserts a time series dataset (called a neighborhood process of the directed chain or input) into the drift and diffusion coefficients of the directed chain SDEs with distributional constraints. DC-GANs can generate new time series of the same distribution as the neighborhood process, and the neighborhood process will provide the key step in learning and generating multimodal distributed time series. The proposed DC-GANs are examined on four datasets, including two stochastic models from social sciences and computational neuroscience, and two real-world datasets on stock prices and energy consumption. To our best knowledge, DC-GANs are the first work that can generate multimodal time series data and consistently outperforms state-of-the-art benchmarks with respect to measures of distribution, data similarity, and predictive ability.

We study the gradients of a maxout network with respect to inputs and parameters and obtain bounds for the moments depending on the architecture and the parameter distribution. We observe that the distribution of the input-output Jacobian depends on the input, which complicates a stable parameter initialization. Based on the moments of the gradients, we formulate parameter initialization strategies that avoid vanishing and exploding gradients in wide networks. Experiments with deep fully-connected and convolutional networks show that this strategy improves SGD and Adam training of deep maxout networks. In addition, we obtain refined bounds on the expected number of linear regions, results on the expected curve length distortion, and results on the NTK.

Learning structured representations of the visual world in terms of objects promises to significantly improve the generalization abilities of current machine learning models. While recent efforts to this end have shown promising empirical progress, a theoretical account of when unsupervised object-centric representation learning is possible is still lacking. Consequently, understanding the reasons for the success of existing object-centric methods as well as designing new theoretically grounded methods remains challenging. In the present work, we analyze when object-centric representations can provably be learned without supervision. To this end, we first introduce two assumptions on the generative process for scenes comprised of several objects, which we call compositionality and irreducibility. Under this generative process, we prove that the ground-truth object representations can be identified by an invertible and compositional inference model, even in the presence of dependencies between objects. We empirically validate our results through experiments on synthetic data. Finally, we provide evidence that our theory holds predictive power for existing object-centric models by showing a close correspondence between models' compositionality and invertibility and their empirical identifiability.