ICML 2024 Papers

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.

There is increasing interest in employing large language models (LLMs) as cognitive models. For such purposes, it is central to understand which properties of human cognition are well-modeled by LLMs, and which are not. In this work, we study the biases of LLMs in relation to those known in children when solving arithmetic word problems. Surveying the learning science literature, we posit that the problem-solving process can be split into three distinct steps: text comprehension, solution planning and solution execution. We construct tests for each one in order to understand whether current LLMs display the same cognitive biases as children in these steps. We generate a novel set of word problems for each of these tests, using a neuro-symbolic approach that enables fine-grained control over the problem features. We find evidence that LLMs, with and without instruction-tuning, exhibit human-like biases in both the text-comprehension and the solution-planning steps of the solving process, but not in the final step, in which the arithmetic expressions are executed to obtain the answer.

In healthcare analytics, addressing binary diagnosis or prognosis tasks presents unique challenges due to the inherent asymmetry between positive and negative samples. While positive samples, indicating patients with a disease, are defined based on stringent medical criteria, negative samples are defined in an open-ended manner and remain underexplored in prior research. To bridge this gap, we propose an innovative approach to facilitate cohort discovery within negative samples, leveraging a Shapley-based exploration of interrelationships between these samples, which holds promise for uncovering valuable insights concerning the studied disease, and related comorbidity and complications. We quantify each sample’s contribution using data Shapley values, subsequently constructing the Negative Sample Shapley Field to model the distribution of all negative samples. Next, we transform this field through manifold learning, preserving the essential data structure information while imposing an isotropy constraint in data Shapley values. Within this transformed space, we pinpoint cohorts of medical interest via density-based clustering. We empirically evaluate the effectiveness of our approach on the real-world electronic medical records from National University Hospital in Singapore, yielding clinically valuable insights aligned with existing knowledge, and benefiting medical research and clinical decision-making.

Cutting plane methods are a fundamental approach for solving integer linear programs (ILPs). In each iteration of such methods, additional linear constraints (cuts) are introduced to the constraint set with the aim of excluding the previous fractional optimal solution while not affecting the optimal integer solution. In this work, we explore a novel approach within cutting plane methods: instead of only adding new cuts, we also consider the removal of previous cuts introduced at any of the preceding iterations of the method under a learnable parametric criteria. We demonstrate that in fundamental combinatorial optimization settings such cut removal policies can lead to significant improvements over both human-based and machine learning-guided cut addition policies even when implemented with simple models.

Decision making demands intricate interplay between perception, memory, and reasoning to discern optimal policies. Conventional approaches to decision making face challenges related to low sample efficiency and poor generalization. In contrast, foundation models in language and vision have showcased rapid adaptation to diverse new tasks. Therefore, we advocate for the construction of foundation agents as a transformative shift in the learning paradigm of agents. This proposal is underpinned by the formulation of foundation agents with their fundamental characteristics and challenges motivated by the success of large language models (LLMs). Moreover, we specify the roadmap of foundation agents from large interactive data collection or generation, to self-supervised pretraining and adaptation, and knowledge and value alignment with LLMs. Lastly, we pinpoint critical research questions derived from the formulation and delineate trends for foundation agents supported by real-world use cases, addressing both technical and theoretical aspects to propel the field towards a more comprehensive and impactful future.

The growing significance of RNA engineering in diverse biological applications has spurred interest in developing AI methods for structure-based RNA design. While diffusion models have excelled in protein design, adapting them for RNA presents new challenges due to RNA's conformational flexibility and the computational cost of fine-tuning large structure prediction models. To this end, we propose RNAFlow, a flow matching model for protein-conditioned RNA sequence-structure design. Its denoising network integrates an RNA inverse folding model and a pre-trained RosettaFold2NA network for generation of RNA sequences and structures. The integration of inverse folding in the structure denoising process allows us to simplify training by fixing the structure prediction network. We further enhance the inverse folding model by conditioning it on inferred conformational ensembles to model dynamic RNA conformations. Evaluation on protein-conditioned RNA structure and sequence generation tasks demonstrates RNAFlow's advantage over existing RNA design methods.

Diffusion models have demonstrated great potential for generating diverse images. However, their performance often suffers from slow generation due to iterative denoising. Knowledge distillation has been recently proposed as a remedy which can reduce the number of inference steps to one or a few, without significant quality degradation. However, existing distillation methods either require significant amounts of offline computation for generating synthetic training data from the teacher model, or need to perform expensive online learning with the help of real data. In this work, we present a novel technique called BOOT, that overcomes these limitations with an efficient data-free distillation algorithm. The core idea is to learn a time-conditioned model that predicts the output of a pre-trained diffusion model teacher given any time-step. Such a model can be efficiently trained based on bootstrapping from two consecutive sampled steps. Furthermore, our method can be easily adapted to large-scale text-to-image diffusion models, which are challenging for previous methods given the fact that the training sets are often large and difficult to access. We demonstrate the effectiveness of our approach on several benchmark datasets in the DDIM setting, achieving comparable generation quality while being orders of magnitude faster than the diffusion teacher. The text-to-image results show that the proposed approach is able to handle highly complex distributions, shedding light on more efficient generative modeling.

Many machine learning problems can be seen as approximating a *target* distribution using a *particle* distribution by minimizing their statistical discrepancy. Wasserstein Gradient Flow can move particles along a path that minimizes the $f$-divergence between the target and particle distributions. To move particles, we need to calculate the corresponding velocity fields derived from a density ratio function between these two distributions. Previous works estimated such density ratio functions and then differentiated the estimated ratios. These approaches may suffer from overfitting, leading to a less accurate estimate of the velocity fields. Inspired by non-parametric curve fitting, we directly estimate these velocity fields using interpolation techniques. We prove that our estimators are consistent under mild conditions. We validate their effectiveness using novel applications on domain adaptation and missing data imputation. The code for reproducing our results can be found at https://github.com/anewgithubname/gradest2.

In this work, we propose a novel optimization model termed ``sum-of-minimum" optimization. This model seeks to minimize the sum or average of $N$ objective functions over $k$ parameters, where each objective takes the minimum value of a predefined sub-function with respect to the $k$ parameters. This universal framework encompasses numerous clustering applications in machine learning and related fields. We develop efficient algorithms for solving sum-of-minimum optimization problems, inspired by a randomized initialization algorithm for the classic $k$-means (Arthur & Vassilvitskii, 2007) and Lloyd's algorithm (Lloyd, 1982). We establish a new tight bound for the generalized initialization algorithm and prove a gradient-descent-like convergence rate for generalized Lloyd's algorithm. The efficiency of our algorithms is numerically examined on multiple tasks, including generalized principal component analysis, mixed linear regression, and small-scale neural network training. Our approach compares favorably to previous ones based on simpler-but-less-precise optimization reformulations.

Machine learning (ML) datasets, often perceived as neutral, inherently encapsulate abstract and disputed social constructs. Dataset curators frequently employ value-laden terms such as diversity, bias, and quality to characterize datasets. Despite their prevalence, these terms lack clear definitions and validation. Our research explores the implications of this issue by analyzing "diversity" across 135 image and text datasets. Drawing from social sciences, we apply principles from measurement theory to identify considerations and offer recommendations for conceptualizing, operationalizing, and evaluating diversity in datasets. Our findings have broader implications for ML research, advocating for a more nuanced and precise approach to handling value-laden properties in dataset construction.

Multimodal Federated Learning (MFL) addresses the setup of multiple clients with diversified modality types (e.g. image, text, video, and audio) working together to improve their local personal models in a data-privacy manner. Prior MFL works rely on restrictive compositional neural architecture designs to ensure inter-client information sharing via blockwise model aggregation, limiting their applicability in the real-world **Architecture-personalized MFL (AMFL)** scenarios, where clients may have distinguished multimodal interaction strategies and there is no restriction on local architecture design. The key challenge in AMFL is how to automatically and efficiently tackle the two heterogeneity patterns--statistical and architecture heterogeneity--while maximizing the beneficial information sharing among clients. To solve this challenge, we propose **FedMBridge**, which leverages a topology-aware hypernetwork to act as a bridge that can automatically balance and digest the two heterogeneity patterns in a communication-efficient manner. Our experiments on four AMFL simulations demonstrate the efficiency and effectiveness of our proposed approach.

This paper studies the problem of modeling multi-agent dynamical systems, where agents could interact mutually to influence their behaviors. Recent research predominantly uses geometric graphs to depict these mutual interactions, which are then captured by powerful graph neural networks (GNNs). However, predicting interacting dynamics in challenging scenarios such as out-of-distribution shift and complicated underlying rules remains unsolved. In this paper, we propose a new approach named Prototypical Graph ODE (PGODE) to address the problem. The core of PGODE is to incorporate prototype decomposition from contextual knowledge into a continuous graph ODE framework. Specifically, PGODE employs representation disentanglement and system parameters to extract both object-level and system-level contexts from historical trajectories, which allows us to explicitly model their independent influence and thus enhances the generalization capability under system changes. Then, we integrate these disentangled latent representations into a graph ODE model, which determines a combination of various interacting prototypes for enhanced model expressivity. The entire model is optimized using an end-to-end variational inference framework to maximize the likelihood. Extensive experiments in both in-distribution and out-of-distribution settings validate the superiority of PGODE compared to various baselines.

Discrimination and calibration represent two important properties of survival analysis, with the former assessing the model's ability to accurately rank subjects and the latter evaluating the alignment of predicted outcomes with actual events. With their distinct nature, it is hard for survival models to simultaneously optimize both of them especially as many previous results found improving calibration tends to diminish discrimination performance. This paper introduces a novel approach utilizing *conformal regression* that can improve a model's calibration without degrading discrimination. We provide theoretical guarantees for the above claim, and rigorously validate the efficiency of our approach across 11 real-world datasets, showcasing its practical applicability and robustness in diverse scenarios.

Despite impressive results, deep generative models require massive datasets for training, and as dataset size increases, effective evaluation metrics like precision and recall (P&R) become computationally infeasible on commodity hardware. In this paper, we address this challenge by proposing efficient P&R (eP&R) metrics that give almost identical results as the original P&R but with much lower computational costs. Specifically, we identify two redundancies in the original P&R: i) redundancy in ratio computation and ii) redundancy in manifold inside/outside identification. We find both can be effectively removed via hubness-aware sampling, which extracts representative elements from synthetic/real image samples based on their hubness values, i.e., the number of times a sample becomes a k-nearest neighbor to others in the feature space. Thanks to the insensitivity of hubness-aware sampling to exact k-nearest neighbor (k-NN) results, we further improve the efficiency of our eP&R metrics by using approximate k-NN methods. Extensive experiments show that our eP&R matches the original P&R but is far more efficient in time and space. Our code is available at: https://github.com/Byronliang8/Hubness_Precision_Recall

Motivated by recent advances in large language models for Natural Language Processing (NLP), we design a time-series foundation model for forecasting whose out-of-the-box zero-shot performance on a variety of public datasets comes close to the accuracy of state-of-the-art supervised forecasting models for each individual dataset. Our model is based on pretraining a decoder style attention model with input patching, using a large time-series corpus comprising both real-world and synthetic datasets. Experiments on a diverse set of previously unseen forecasting datasets suggests that the model can yield accurate zero-shot forecasts across different domains, forecasting horizons and temporal granularities.

In-context learning is a promising approach for offline reinforcement learning (RL) to handle online tasks, which can be achieved by providing task prompts. Recent works demonstrated that in-context RL could emerge with self-improvement in a trial-and-error manner when treating RL tasks as an across-episodic sequential prediction problem. Despite the self-improvement not requiring gradient updates, current works still suffer from high computational costs when the across-episodic sequence increases with task horizons. To this end, we propose an In-context Decision Transformer (IDT) to achieve self-improvement in a high-level trial-and-error manner. Specifically, IDT is inspired by the efficient hierarchical structure of human decision-making and thus reconstructs the sequence to consist of high-level decisions instead of low-level actions that interact with environments. As one high-level decision can guide multi-step low-level actions, IDT naturally avoids excessively long sequences and solves online tasks more efficiently. Experimental results show that IDT achieves state-of-the-art in long-horizon tasks over current in-context RL methods. In particular, the online evaluation time of our IDT is 36$\times$ times faster than baselines in the D4RL benchmark and 27$\times$ times faster in the Grid World benchmark.

With increasingly serious data privacy concerns and strict regulations, privacy-preserving machine learning (PPML) has emerged to securely execute machine learning tasks without violating privacy. Unfortunately, the computational cost to securely execute nonlinear computations in PPML remains significant, calling for new model architecture designs with fewer nonlinear operations. We propose Seesaw, a novel neural architecture search method tailored for PPML. Seesaw exploits a previously unexplored opportunity to leverage more linear computations and nonlinear result reuse, in order to compensate for the accuracy loss due to nonlinear reduction. It incorporates specifically designed pruning and search strategies, not only to efficiently handle the much larger design space of both linear and nonlinear operators, but also to achieve a better balance between the model accuracy and the online/offline execution latencies. Compared to the state-of-the-art design for image classification on ImageNet, Seesaw achieves 1.68$\times$ lower online latency and 1.55$\times$ lower total online + offline latency at 71% iso-accuracy, or 3.65% higher accuracy at iso-latency of 190 seconds, while using much simpler and faster search and training methods.