ICML 2024 Papers

In large language model training, input documents are typically concatenated together and then split into sequences of equal length to avoid padding tokens. Despite its efficiency, the concatenation approach compromises data integrity—it inevitably breaks many documents into incomplete pieces, leading to excessive truncations that hinder the model from learning to compose logically coherent and factually consistent content that is grounded on the complete context. To address the issue, we propose Best-fit Packing, a scalable and efficient method that packs documents into training sequences through length-aware combinatorial optimization. Our method completely eliminates unnecessary truncations while retaining the same training efficiency as concatenation. Empirical results from both text and code pre-training show that our method achieves superior performance (e.g., +4.7% on reading comprehension; +16.8% in context following; and +9.2% on program synthesis), and reduces closed-domain hallucination effectively by up to 58.3%.

Schrödinger bridge (SB) has emerged as the go-to method for optimizing transportation plans in diffusion models. However, SB requires estimating the intractable forward score functions, inevitably resulting in the (costly) implicit training loss based on simulated trajectories. To improve the scalability while preserving efficient transportation plans, we leverage variational inference to linearize the forward score functions (variational scores) of SB and restore *simulation-free* properties in training backward scores. We propose the variational Schrödinger diffusion model (VSDM), where the forward process is a multivariate diffusion and the variational scores are adaptively optimized for efficient transport. Theoretically, we use stochastic approximation to prove the convergence of the variational scores and show the convergence of the adaptively generated samples based on the optimal variational scores. Empirically, we test the algorithm in simulated examples and observe that VSDM is efficient in generations of anisotropic shapes and yields straighter sample trajectories compared to the single-variate diffusion. We also verify the scalability of the algorithm in real-world data and achieve competitive unconditional generation performance in CIFAR10 and conditional generation in time series modeling. Notably, VSDM no longer depends on warm-up initializations required by SB.

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models to be applied to multimodal continuous and discrete data problems. Our key insight is that the discrete equivalent of continuous space flow matching can be realized using Continuous Time Markov Chains. DFMs benefit from a simple derivation that includes discrete diffusion models as a specific instance while allowing improved performance over existing diffusion-based approaches. We utilize our DFMs method to build a multimodal flow-based modeling framework. We apply this capability to the task of protein co-design, wherein we learn a model for jointly generating protein structure and sequence. Our approach achieves state-of-the-art co-design performance while allowing the same multimodal model to be used for flexible generation of the sequence or structure.

Audio editing involves the arbitrary manipulation of audio content through precise control. Although text-guided diffusion models have made significant advancements in text-to-audio generation, they still face challenges in finding a flexible and precise way to modify target events within an audio track. We present a novel approach, referred to as **PPAE**, which serves as a general module for diffusion models and enables precise audio editing. The editing is based on the input textual prompt only and is entirely training-free. We exploit the cross-attention maps of diffusion models to facilitate accurate local editing and employ a hierarchical local-global pipeline to ensure a smoother editing process. Experimental results highlight the effectiveness of our method in various editing tasks.

We introduce MusicFlow, a cascaded text-to-music generation model based on flow matching. Based on self-supervised representations to bridge between text descriptions and music audios, we construct two flow matching networks to model the conditional distribution of semantic and acoustic features. Additionally, we leverage masked prediction as the training objective, enabling the model to generalize to other tasks such as music infilling and continuation in a zero-shot manner. Experiments on MusicCaps reveal that the music generated by MusicFlow exhibits superior quality and text coherence despite being over $2\sim5$ times smaller and requiring $5$ times fewer iterative steps. Simultaneously, the model can perform other music generation tasks and achieves competitive performance in music infilling and continuation.

Due to the high computational load of modern numerical simulation, there is a demand for approaches that would reduce the size of discrete problems while keeping the accuracy reasonable. In this work, we present an original algorithm to coarsen an unstructured grid based on the concepts of differentiable physics. We achieve this by employing $k$-means clustering, autodifferentiation and stochastic minimization algorithms. We demonstrate performance of the designed algorithm on two PDEs: a linear parabolic equation which governs slightly compressible fluid flow in porous media and the wave equation. Our results show that in the considered scenarios, we reduced the number of grid points up to 10 times while preserving the modeled variable dynamics in the points of interest. The proposed approach can be applied to the simulation of an arbitrary system described by evolutionary partial differential equations.

We introduce an Outlier-Efficient Modern Hopfield Model (termed `OutEffHop`) and use it to address the outlier inefficiency problem of training gigantic transformer-based models. Our main contribution is a novel associative memory model facilitating _outlier-efficient_ associative memory retrievals. Interestingly, this memory model manifests a model-based interpretation of an outlier-efficient attention mechanism (`Softmax_1`): it is an approximation of the memory retrieval process of `OutEffHop`. Methodologically, this allows us to introduce novel outlier-efficient Hopfield layers as powerful alternatives to traditional attention mechanisms, with superior post-quantization performance. Theoretically, the Outlier-Efficient Modern Hopfield Model retains and improves the desirable properties of standard modern Hopfield models, including fixed point convergence and exponential storage capacity. Empirically, we demonstrate the efficacy of the proposed model across large-scale transformer-based and Hopfield-based models (including BERT, OPT, ViT, and STanHop-Net), benchmarking against state-of-the-art methods like `Clipped_Softmax` and `Gated_Attention`. Notably, `OutEffHop` achieves an average reduction of 22+% in average kurtosis and 26+% in the maximum infinity norm of model outputs across four models. Code is available at [GitHub](https://github.com/MAGICS-LAB/OutEffHop); future updates are on [arXiv](https://arxiv.org/abs/2404.03828).

Autoencoders have become an indispensable tool for generative modeling and representation learning in high dimensions. Imposing structural constraints such as conditional independence in order to capture invariance of latent variables to nuisance information has been attempted through adding *ad hoc* penalties to the loss function mostly in the variational autoencoder (VAE) context, often based on heuristics. This paper demonstrates that Wasserstein autoencoders (WAEs) are highly flexible in embracing such structural constraints. Well-known extensions of VAEs for this purpose are gracefully handled within the framework of WAEs. In particular, given a conditional independence structure of the generative model (decoder), corresponding encoder structure and penalties are derived from the functional constraints that define the WAE. These structural uses of WAEs, termed StrWAEs (“stairways”), open up a principled way of penalizing autoencoders to impose structural constraints. Utilizing these advantages, we present handful of results on semi-supervised classification, conditional generation, and invariant representation tasks.

In network games, individuals interact strategically within network environments to maximize their utilities. However, obtaining network structures is challenging. In this work, we propose an unsupervised learning model, called data-dependent gated-prior graph variational autoencoder (GPGVAE), that infers the underlying latent interaction type (strategic complement vs. substitute) among individuals and the latent network structure based on their observed actions. Specially, we propose a spectral graph neural network (GNN) based encoder to predict the interaction type and a data-dependent gated prior that models network structures conditioned on the interaction type. We further propose a Transformer based mixture of Bernoulli encoder of network structures and a GNN based decoder of game actions. We systematically study the Monte Carlo gradient estimation methods and effectively train our model in a stage-wise fashion. Extensive experiments across various synthetic and real-world network games demonstrate that our model achieves state-of-the-art performances in inferring network structures and well captures interaction types.

Training autonomous agents with sparse rewards is a long-standing problem in online reinforcement learning (RL), due to low data efficiency. Prior work overcomes this challenge by extracting useful knowledge from offline data, often accomplished through the learning of action distribution from offline data and utilizing the learned distribution to facilitate online RL. However, since the offline data are given and fixed, the extracted knowledge is inherently limited, making it difficult to generalize to new tasks. We propose a novel approach that leverages offline data to learn a generative diffusion model, coined as Adaptive Trajectory Diffuser (ATraDiff). This model generates synthetic trajectories, serving as a form of data augmentation and consequently enhancing the performance of online RL methods. The key strength of our diffuser lies in its adaptability, allowing it to effectively handle varying trajectory lengths and mitigate distribution shifts between online and offline data. Because of its simplicity, ATraDiff seamlessly integrates with a wide spectrum of RL methods. Empirical evaluation shows that ATraDiff consistently achieves state-of-the-art performance across a variety of environments, with particularly pronounced improvements in complicated settings. Our code and demo video are available at https://atradiff.github.io.

Machine Learning (ML) has emerged as a promising alternative to numerical methods for physics-based simulation due to its flexibility and efficiency. Flood modeling is a key case study for ML-based simulation due to its relevance as a tool for supporting preventive and emergency measures to mitigate flood risks. However, the complexity of the topography or domain (ground elevation) and the sparsity of the time-evolving precipitations (external forcing) can be challenging for most existing ML approaches for simulating flooding processes in space and time. Another critical challenge is incorporating physics domain knowledge (hydraulics) into these data-driven models. This paper addresses these challenges by introducing a hydraulics-informed graph neural network for flood simulation. Given a (geographical) region and precipitation data, our model predicts water depths in an auto-regressive fashion. We propose a message-passing framework inspired by the conservation of momentum and mass expressed in the shallow-water equations, which describe the physical process of a flooding event. Empirical results on a dataset covering 9 regions and 7 historical precipitation events demonstrate that our model outperforms the best baseline, and can capture the propagation of water flow more effectively, especially at the very early stage of the flooding event when the amount of water in the domain is scarce. Differently from some of the most recent methods for ML-based simulation, which tend to work well only when the domain is a smooth surface (e.g., flat terrain), we show that our solution achieves accurate results for real ground elevation data.

Text-to-video models have demonstrated substantial potential in robotic decision-making, enabling the imagination of realistic plans of future actions as well as accurate environment simulation. However, one major issue in such models is generalization -- models are limited to synthesizing videos subject to language instructions similar to those seen at training time. This is heavily limiting in decision-making, where we seek a powerful world model to synthesize plans of unseen combinations of objects and actions in order to solve previously unseen tasks in new environments. To resolve this issue, we introduce RoboDreamer, an innovative approach for learning a compositional world model by factorizing the video generation. We leverage the natural compositionality of language to parse instructions into a set of lower-level primitives, which we condition a set of models on to generate videos. We illustrate how this factorization naturally enables compositional generalization, by allowing us to formulate a new natural language instruction as a combination of previously seen components. We further show how such a factorization enables us to add additional multimodal goals, allowing us to specify a video we wish to generate given both natural language instructions and a goal image. Our approach can successfully synthesize video plans on unseen goals in the RT-X, enables successful robot execution in simulation, and substantially outperforms monolithic baseline approaches to video generation.

We develop novel methodology for active feature acquisition (AFA), the study of sequentially acquiring a dynamic subset of features that minimizes acquisition costs whilst still yielding accurate inference. The AFA framework can be useful in a myriad of domains, including health care applications where the cost of acquiring additional features for a patient (in terms of time, money, risk, etc.) can be weighed against the expected improvement to diagnostic performance. Previous approaches for AFA have employed either: deep learning RL techniques, which have difficulty training policies due to a complicated state and action space; deep learning surrogate generative models, which require modeling complicated multidimensional conditional distributions; or greedy policies, which cannot account for jointly informative feature acquisitions. We show that we can bypass many of these challenges with a novel, nonparametric oracle based approach, which we coin the acquisition conditioned oracle (ACO). Extensive experiments show the superiority of the ACO to state-of-the-art AFA methods when acquiring features for both predictions and general decision-making.

Spiking Neural Networks (SNNs) emulate the integrated-fire-leak mechanism found in biological neurons, offering a compelling combination of biological realism and energy efficiency. In recent years, they have gained considerable research interest. However, existing SNNs predominantly rely on the Leaky Integrate-and-Fire (LIF) model and are primarily suited for simple, static tasks. They lack the ability to effectively model long-term temporal dependencies and facilitate spatial information interaction, which is crucial for tackling complex, dynamic spatio-temporal prediction tasks. To tackle these challenges, this paper draws inspiration from the concept of autaptic synapses in biology and proposes a novel Spatio-Temporal Circuit (STC) model. The STC model integrates two learnable adaptive pathways, enhancing the spiking neurons' temporal memory and spatial coordination. We conduct theoretical analysis of the dynamic parameters in the STC model, highlighting their contribution in establishing long-term memory and mitigating the issue of gradient vanishing. Through extensive experiments on multiple spatio-temporal prediction datasets, we demonstrate that our model outperforms other adaptive models. Furthermore, our model is compatible with existing spiking neuron models, thereby augmenting their dynamic representations. In essence, our work enriches the specificity and topological complexity of SNNs.

Existing works have made great progress in improving adversarial robustness, but typically test their method only on data from the same distribution as the training data, i.e. in-distribution (ID) testing. As a result, it is unclear how such robustness generalizes under input distribution shifts, i.e. out-of-distribution (OOD) testing. This omission is concerning as such distribution shifts are unavoidable when methods are deployed in the wild. To address this issue we propose a benchmark named OODRobustBench to comprehensively assess OOD adversarial robustness using 23 dataset-wise shifts (i.e. naturalistic shifts in input distribution) and 6 threat-wise shifts (i.e., unforeseen adversarial threat models). OODRobustBench is used to assess 706 robust models using 60.7K adversarial evaluations. This large-scale analysis shows that: 1) adversarial robustness suffers from a severe OOD generalization issue; 2) ID robustness correlates strongly with OOD robustness in a positive linear way. The latter enables the prediction of OOD robustness from ID robustness. We then predict and verify that existing methods are unlikely to achieve high OOD robustness. Novel methods are therefore required to achieve OOD robustness beyond our prediction. To facilitate the development of these methods, we investigate a wide range of techniques and identify several promising directions. Code and models are available at: https://github.com/OODRobustBench/OODRobustBench.

This paper rethinks Sharpness-Aware Minimization (SAM), which is originally formulated as a zero-sum game where the weights of a network and a bounded perturbation try to minimize/maximize, respectively, the same differentiable loss. To fundamentally improve this design, we argue that SAM should instead be reformulated using the 0-1 loss. As a continuous relaxation, we follow the simple conventional approach where the minimizing (maximizing) player uses an upper bound (lower bound) surrogate to the 0-1 loss. This leads to a novel formulation of SAM as a bilevel optimization problem, dubbed as BiSAM. BiSAM with newly designed lower-bound surrogate loss indeed constructs stronger perturbation. Through numerical evidence, we show that BiSAM consistently results in improved performance when compared to the original SAM and variants, while enjoying similar computational complexity. Our code is available at https://github.com/LIONS-EPFL/BiSAM.

In this paper, we present Directly Denoising Diffusion Models (DDDMs): a simple and generic approach for generating realistic images with few-step sampling, while multistep sampling is still preserved for better performance. DDDMs require no delicately designed samplers nor distillation on pre-trained distillation models. DDDMs train the diffusion model conditioned on an estimated target that was generated from previous training iterations of its own. To generate images, samples generated from previous timestep are also taken into consideration, guiding the generation process iteratively. We further propose Pseudo-LPIPS, a novel metric loss that is more robust to various values of hyperparameter. Despite its simplicity, the proposed approach can achieve strong performance in benchmark datasets. Our model achieves FID scores of 2.57 and 2.33 on CIFAR-10 in one-step and two-step sampling respectively, surpassing those obtained from GANs and distillation-based models. By extending the sampling to 1000 steps, we further reduce FID score to 1.79, aligning with state-of-the-art methods in the literature. For ImageNet 64x64, our approach stands as a competitive contender against leading models.

The popularity of federated learning comes from the possibility of better scalability and the ability for participants to keep control of their data, improving data security and sovereignty. Unfortunately, sharing model updates also creates a new privacy attack surface. In this work, we characterize the privacy guarantees of decentralized learning with random walk algorithms, where a model is updated by traveling from one node to another along the edges of a communication graph. Using a recent variant of differential privacy tailored to the study of decentralized algorithms, namely Pairwise Network Differential Privacy, we derive closed-form expressions for the privacy loss between each pair of nodes where the impact of the communication topology is captured by graph theoretic quantities. Our results further reveal that random walk algorithms tends to yield better privacy guarantees than gossip algorithms for nodes close from each other. We supplement our theoretical results with empirical evaluation on synthetic and real-world graphs and datasets.

Federated learning presents massive potential for privacy-friendly collaboration. However, the performance of federated learning is deeply affected by byzantine attacks, where malicious clients deliberately upload crafted vicious updates. While various robust aggregations have been proposed to defend against such attacks, they are subject to certain assumptions: homogeneous private data and related proxy datasets. To address these limitations, we propose Self-Driven Entropy Aggregation (SDEA), which leverages the random public dataset to conduct Byzantine-robust aggregation in heterogeneous federated learning. For Byzantine attackers, we observe that benign ones typically present more confident (sharper) predictions than evils on the public dataset. Thus, we highlight benign clients by introducing learnable aggregation weight to minimize the instance-prediction entropy of the global model on the random public dataset. Besides, with inherent data heterogeneity in federated learning, we reveal that it brings heterogeneous sharpness. Specifically, clients are optimized under distinct distribution and thus present fruitful predictive preferences. The learnable aggregation weight blindly allocates high attention to limited ones for sharper predictions, resulting in a biased global model. To alleviate this problem, we encourage the global model to offer diverse predictions via batch-prediction entropy maximization and conduct clustering to equally divide honest weights to accommodate different tendencies. This endows SDEA to detect Byzantine attackers in heterogeneous federated learning. Empirical results demonstrate the effectiveness.