ICML 2023 Papers

Estimating the effects of multi-dimensional treatments (i.e., joint treatment effects) is critical in many data-intensive domains, including genetics and drug evaluation. The main challenges for studying the joint treatment effects include the need for large sample sizes to explore different treatment combinations as well as potentially unsafe treatment interactions. In this paper, we develop machinery for estimating joint treatment effects by combining data from multiple experimental datasets. In particular, first, we develop new identification conditions for determining whether a joint treatment effect can be computed in terms of multiple interventional distributions under various scenarios. Further, we develop estimators with statistically appealing properties, including consistency and robustness to model misspecification and slow convergence. Finally, we perform simulation studies, which corroborate the effectiveness of the proposed methods.

Clustering aims to group unlabelled samples based on their similarities and is widespread in high-dimensional data analysis. However, most of the clustering methods merely generate pseudo labels and thus are unable to simultaneously present the similarities between different clusters and outliers. This paper proposes a new framework called High-dimensional Clustering onto Hamiltonian Cycle (HCHC) to solve the above problems. First, HCHC combines global structure with local structure in one objective function for deep clustering, improving the labels as relative probabilities, to mine the similarities between different clusters while keeping the local structure in each cluster. Then, the anchors of different clusters are sorted on the optimal Hamiltonian cycle generated by the cluster similarities and mapped on the circumference of a circle. Finally, a sample with a higher probability of a cluster will be mapped closer to the corresponding anchor. In this way, our framework allows us to appreciate three aspects visually and simultaneously - clusters (formed by samples with high probabilities), cluster similarities (represented as circular distances), and outliers (recognized as dots far away from all clusters). The theoretical analysis and experiments illustrate the superiority of HCHC.

It is desirable for statistical models to detect signals of interest independently of their position. If the data is generated by some smooth process, this additional structure should be taken into account. We introduce a new class of neural networks that are shift invariant and preserve smoothness of the data: functional neural networks (FNNs). For this, we use methods from functional data analysis (FDA) to extend multi-layer perceptrons and convolutional neural networks to functional data. We propose different model architectures, show that the models outperform a benchmark model from FDA in terms of accuracy and successfully use FNNs to classify electroencephalography (EEG) data.

We consider the problem of fairly allocating a sequence of indivisible items that arrive online in an arbitrary order to a group of $n$ agents with additive normalized valuation functions, we consider the allocation of goods and chores separately and propose algorithms for approximating maximin share (MMS) allocations for both settings. When agents have identical valuation functions the problem coincides with the semi-online machine covering problem (when items are goods) and load balancing problem (when items are chores), for both of which optimal competitive ratios have been achieved. In this paper we consider the case when agents have general additive valuation functions. For the allocation of goods we show that no competitive algorithm exists even when there are only three agents and propose an optimal $0.5$-competitive algorithm for the case of two agents. For the allocation of chores we propose a $(2-1/n)$-competitive algorithm for $n\geq 3$ agents and a $\sqrt{2}\approx 1.414$-competitive algorithm for two agents. Additionally, we show that no algorithm can do better than $15/11\approx 1.364$-competitive for two agents.

In this paper, we consider the problem of bit allocation in Neural Video Compression (NVC). First, we reveal a fundamental relationship between bit allocation in NVC and Semi-Amortized Variational Inference (SAVI). Specifically, we show that SAVI with GoP (Group-of-Picture)-level likelihood is equivalent to pixel-level bit allocation with precise rate & quality dependency model. Based on this equivalence, we establish a new paradigm of bit allocation using SAVI. Different from previous bit allocation methods, our approach requires no empirical model and is thus optimal. Moreover, as the original SAVI using gradient ascent only applies to single-level latent, we extend the SAVI to multi-level such as NVC by recursively applying back-propagating through gradient ascent. Finally, we propose a tractable approximation for practical implementation. Our method can be applied to scenarios where performance outweights encoding speed, and serves as an empirical bound on the R-D performance of bit allocation. Experimental results show that current state-of-the-art bit allocation algorithms still have a room of $\approx 0.5$ dB PSNR to improve compared with ours. Code is available at https://github.com/tongdaxu/Bit-Allocation-Using-Optimization.

Diffusion-based generative graph models have been proven effective in generating high-quality small graphs. However, they need to be more scalable for generating large graphs containing thousands of nodes desiring graph statistics. In this work, we propose EDGE, a new diffusion-based generative graph model that addresses generative tasks with large graphs. To improve computation efficiency, we encourage graph sparsity by using a discrete diffusion process that randomly removes edges at each time step and finally obtains an empty graph. EDGE only focuses on a portion of nodes in the graph at each denoising step. It makes much fewer edge predictions than previous diffusion-based models. Moreover, EDGE admits explicitly modeling the node degrees of the graphs, further improving the model performance. The empirical study shows that EDGE is much more efficient than competing methods and can generate large graphs with thousands of nodes. It also outperforms baseline models in generation quality: graphs generated by our approach have more similar graph statistics to those of the training graphs.

Segmentation models predominantly optimize pixel-overlap-based loss, an objective that is actually inadequate for many segmentation tasks. In recent years, their limitations fueled a growing interest in topology-aware methods, which aim to recover the topology of the segmented structures. However, so far, existing methods only consider global topological properties, ignoring the need to preserve topological features spatially, which is crucial for accurate segmentation. We introduce the concept of induced matchings from persistent homology to achieve a spatially correct matching between persistence barcodes in a segmentation setting. Based on this concept, we define the Betti matching error as an interpretable, topologically and feature-wise accurate metric for image segmentations, which resolves the limitations of the Betti number error. Our Betti matching error is differentiable and efficient to use as a loss function. We demonstrate that it improves the topological performance of segmentation networks significantly across six diverse datasets while preserving the performance with respect to traditional scores. Our code is publicly available (https://github.com/nstucki/Betti-matching/).

We propose a theoretical framework to analyze semi-supervised classification under the low density separation assumption in a high-dimensional regime. In particular, we introduce QLDS, a linear classification model, where the low density separation assumption is implemented via quadratic margin maximization. The algorithm has an explicit solution with rich theoretical properties, and we show that particular cases of our algorithm are the least-square support vector machine in the supervised case, the spectral clustering in the fully unsupervised regime, and a class of semi-supervised graph-based approaches. As such, QLDS establishes a smooth bridge between these supervised and unsupervised learning methods. Using recent advances in the random matrix theory, we formally derive a theoretical evaluation of the classification error in the asymptotic regime. As an application, we derive a hyperparameter selection policy that finds the best balance between the supervised and the unsupervised terms of our learning criterion. Finally, we provide extensive illustrations of our framework, as well as an experimental study on several benchmarks to demonstrate that QLDS, while being computationally more efficient, improves over cross-validation for hyperparameter selection, indicating a high promise of the usage of random matrix theory for semi-supervised model selection.

Given a robust model trained to be resilient to one or multiple types of distribution shifts (e.g., natural image corruptions), how is that "robustness" encoded in the model weights, and how easily can it be disentangled and/or "zero-shot" transferred to some other models? This paper empirically suggests a surprisingly simple answer: linearly - by straightforward model weight arithmetic! We start by drawing several key observations: (i) assuming that we train the same model architecture on both a clean dataset and its corrupted version, a comparison between the two resultant models shows their weights to mostly differ in shallow layers; (ii) the weight difference after projection, which we call "Robust Weight Signature" (RWS), appears to be discriminative and indicative of different corruption types; (iii) perhaps most strikingly, for the same corruption type, the RWSs obtained by one model architecture are highly consistent and transferable across different datasets. Based on those RWS observations, we propose a minimalistic model robustness "patching" framework that carries a model trained on clean data together with its pre-extracted RWSs. In this way, injecting certain robustness to the model is reduced to directly adding the corresponding RWS to its weight. We experimentally verify our proposed framework to be remarkably (1) lightweight. since RWSs concentrate on the shallowest few layers and we further show they can be painlessly quantized, storing an RWS is up to 13 x more compact than storing the full weight copy; (2) in-situ adjustable. RWSs can be appended as needed and later taken off to restore the intact clean model. We further demonstrate one can linearly re-scale the RWS to control the patched robustness strength; (3) composable. Multiple RWSs can be added simultaneously to patch more comprehensive robustness at once; and (4) transferable. Even when the clean model backbone is continually adapted or updated, RWSs remain as effective patches due to their outstanding cross-dataset transferability.

We study the use of amortized optimization to predict optimal transport (OT) maps from the input measures, which we call Meta OT. This helps repeatedly solve similar OT problems between different measures by leveraging the knowledge and information present from past problems to rapidly predict and solve new problems. Otherwise, standard methods ignore the knowledge of the past solutions and suboptimally re-solve each problem from scratch. We instantiate Meta OT models in discrete and continuous settings between grayscale images, spherical data, classification labels, and color palettes and use them to improve the computational time of standard OT solvers. Our source code is available at http://github.com/facebookresearch/meta-ot

Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing Neural Network (MPNN) paradigm. Its favorable scaling with system size partly relies upon a spatial distance limit on messages. While this focus on locality is a useful inductive bias, it also impedes the learning of long-range interactions such as electrostatics and van der Waals forces. To address this drawback, we propose Ewald message passing: a nonlocal Fourier space scheme which limits interactions via a cutoff on frequency instead of distance, and is theoretically well-founded in the Ewald summation method. It can serve as an augmentation on top of existing MPNN architectures as it is computationally inexpensive and agnostic to architectural details. We test the approach with four baseline models and two datasets containing diverse periodic (OC20) and aperiodic structures (OE62). Across all models and datasets, we observe robust improvements in energy mean absolute errors, averaging 10% on OC20 and 16% on OE62. Our analysis shows an outsize impact of these improvements on structures with high long-range contributions to the ground-truth energy.

Robust Markov decision processes (RMDPs) provide a promising framework for computing reliable policies in the face of model errors. Many successful reinforcement learning algorithms build on variations of policy-gradient methods, but adapting these methods to RMDPs has been challenging. As a result, the applicability of RMDPs to large, practical domains remains limited. This paper proposes a new Double-Loop Robust Policy Gradient (DRPG), the first generic policy gradient method for RMDPs. In contrast with prior robust policy gradient algorithms, DRPG monotonically reduces approximation errors to guarantee convergence to a globally optimal policy in tabular RMDPs. We introduce a novel parametric transition kernel and solve the inner loop robust policy via a gradient-based method. Finally, our numerical results demonstrate the utility of our new algorithm and confirm its global convergence properties.

In this paper, a unified framework for exploration in reinforcement learning (RL) is proposed based on an option-critic architecture. The proposed framework learns to integrate a set of diverse exploration strategies so that the agent can adaptively select the most effective exploration strategy to realize an effective exploration-exploitation trade-off for each given task. The effectiveness of the proposed exploration framework is demonstrated by various experiments in the MiniGrid and Atari environments.

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.

We study distributed contextual linear bandits with stochastic contexts, where $N$ agents/learners act cooperatively to solve a linear bandit-optimization problem with $d$-dimensional features over the course of $T$ rounds. For this problem, we derive the first ever information-theoretic lower bound $\Omega(dN)$ on the communication cost of any algorithm that performs optimally in a regret minimization setup. We then propose a distributed batch elimination version of the LinUCB algorithm, DisBE-LUCB, where the agents share information among each other through a central server. We prove that the communication cost of DisBE-LUCB, matches our lower bound up to logarithmic factors. In particular, for scenarios with known context distribution, the communication cost of DisBE-LUCB is only $\tilde{\mathcal{O}}(dN)$ and its regret is $\tilde{\mathcal{O}}(\sqrt{dNT})$, which is of the same order as that incurred by an optimal single-agent algorithm for $NT$ rounds. We also provide similar bounds for practical settings where the context distribution can only be estimated. Therefore, our proposed algorithm is nearly minimax optimal in terms of *both regret and communication cost*. Finally, we propose DecBE-LUCB, a fully decentralized version of DisBE-LUCB, which operates without a central server, where agents share information with their *immediate neighbors* through a carefully designed consensus procedure.

Temperature scaling is a popular technique for tuning the sharpness of a model distribution. It is used extensively for sampling likely generations and calibrating model uncertainty, and even features as a controllable parameter to many large language models in deployment. However, autoregressive models rely on myopic temperature scaling that greedily optimizes the next token. To address this, we propose *Long Horizon Temperature Scaling* (LHTS), a novel approach for sampling from temperature-scaled *joint* distributions. LHTS is compatible with all likelihood-based models, and optimizes for the long-horizon likelihood of samples. We derive a temperature-dependent LHTS objective, and show that fine-tuning a model on a range of temperatures produces a single model capable of generation with a controllable long-horizon temperature parameter. We experiment with LHTS on image diffusion models and character/language autoregressive models, demonstrating its advantages over myopic temperature scaling in likelihood and sample quality, and showing improvements in accuracy of a multiple choice analogy by $10$%.

Randomized smoothing is a popular method to certify robustness of image classifiers to adversarial input perturbations. It is the only certification technique which scales directly to datasets of higher dimension such as ImageNet. However, current techniques are not able to utilize the fact that any adversarial example has to lie in the image space, that is $[0,1]^d$; otherwise, one can trivially detect it. To address this suboptimality, we derive new certification formulae which lead to significant improvements in the certified $\ell_1$-robustness without the need of adapting the classifiers or change of smoothing distributions. The code is released at https://github.com/vvoracek/L1-smoothing

Homomorphic Encryption (HE) is a promising technology to protect clients' data privacy for Machine Learning as a Service (MLaaS) on public clouds. However, HE operations can be orders of magnitude slower than their counterparts for plaintexts and thus result in prohibitively high inference latency, seriously hindering the practicality of HE. In this paper, we propose a HE-based fast neural network (NN) inference framework--SpENCNN built upon the co-design of HE operation-aware model sparsity and the single-instruction-multiple-data (SIMD)-friendly data packing, to improve NN inference latency. In particular, we first develop an encryption-aware HE-group convolution technique that can partition channels among different groups based on the data size and ciphertext size, and then encode them into the same ciphertext by novel group-interleaved encoding, so as to dramatically reduce the number of bottlenecked operations in HE convolution. We further tailor a HE-friendly sub-block weight pruning to reduce the costly HE-based convolution operation. Our experiments show that SpENCNN can achieve overall speedups of 8.37$\times$, 12.11$\times$, 19.26$\times$, and 1.87$\times$ for LeNet, VGG-5, HEFNet, and ResNet-20 respectively, with negligible accuracy loss. Our code is publicly available at https://github.com/ranran0523/SPECNN.

The goal in episodic memory (EM) is to search a long egocentric video to answer a natural language query (e.g., “where did I leave my purse?”). Existing EM methods exhaustively extract expensive fixed-length clip features to look everywhere in the video for the answer, which is infeasible for long wearable-camera videos that span hours or even days. We propose SpotEM, an approach to achieve efficiency for a given EM method while maintaining good accuracy. SpotEM consists of three key ideas: 1) a novel clip selector that learns to identify promising video regions to search conditioned on the language query; 2) a set of low-cost semantic indexing features that capture the context of rooms, objects, and interactions that suggest where to look; and 3) distillation losses that address the optimization issues arising from end-to-end joint training of the clip selector and EM model. Our experiments on 200+ hours of video from the Ego4D EM Natural Language Queries benchmark and three different EM models demonstrate the effectiveness of our approach: computing only 10% – 25% of the clip features, we preserve 84% – 97% of the original EM model’s accuracy. Project page: https://vision.cs.utexas.edu/projects/spotem