ICML 2024 Papers

Score-based diffusion models, while achieving remarkable empirical performance, often suffer from low sampling speed, due to extensive function evaluations needed during the sampling phase. Despite a flurry of recent activities towards speeding up diffusion generative modeling in practice, theoretical underpinnings for acceleration techniques remain severely limited. In this paper, we design novel training-free algorithms to accelerate popular deterministic (i.e., DDIM) and stochastic (i.e., DDPM) samplers. Our accelerated deterministic sampler converges at a rate $O(\frac{1}{{T}^2})$ with $T$ the number of steps, improving upon the $O(\frac{1}{T})$ rate for the DDIM sampler; and our accelerated stochastic sampler converges at a rate $O(\frac{1}{T})$, outperforming the rate $O(\frac{1}{\sqrt{T}})$ for the DDPM sampler. The design of our algorithms leverages insights from higher-order approximation, and shares similar intuitions as popular high-order ODE solvers like the DPM-Solver-2. Our theory accommodates $\ell_2$-accurate score estimates, and does not require log-concavity or smoothness on the target distribution.

Despite their exceptional capabilities, large language models (LLMs) are prone to generating unintended text due to false or outdated knowledge. Given the resource-intensive nature of retraining LLMs, there has been a notable increase in the development of knowledge editing. However, current approaches and evaluations rarely explore the perturbation of editing on neighboring knowledge. This paper studies whether updating new knowledge to LLMs perturbs the neighboring knowledge encapsulated within them. Specifically, we seek to figure out whether appending a new answer into an answer list to a factual question leads to catastrophic forgetting of original correct answers in this list, as well as unintentional inclusion of incorrect answers. A metric of additivity is introduced and a benchmark dubbed as Perturbation Evaluation of Appending Knowledge (PEAK) is constructed to evaluate the degree of perturbation to neighboring knowledge when appending new knowledge. Besides, a plug-and-play framework termed Appending via Preservation and Prevention (APP) is proposed to mitigate the neighboring perturbation by maintaining the integrity of the answer list. Experiments demonstrate the effectiveness of APP coupling with four editing methods on three LLMs.

Large language models (LLMs) show inherent brittleness in their safety mechanisms, as evidenced by their susceptibility to jailbreaking and even non-malicious fine-tuning. This study explores this brittleness of safety alignment by leveraging pruning and low-rank modifications. We develop methods to identify critical regions that are vital for safety guardrails, and that are disentangled from utility-relevant regions at both the neuron and rank levels. Surprisingly, the isolated regions we find are sparse, comprising about $3$ % at the parameter level and $2.5$ % at the rank level. Removing these regions compromises safety without significantly impacting utility, corroborating the inherent brittleness of the model's safety mechanisms. Moreover, we show that LLMs remain vulnerable to low-cost fine-tuning attacks even when modifications to the safety-critical regions are restricted. These findings underscore the urgent need for more robust safety strategies in LLMs.

This study designs an adaptive experiment for efficiently estimating *average treatment effects* (ATEs). In each round of our adaptive experiment, an experimenter sequentially samples an experimental unit, assigns a treatment, and observes the corresponding outcome immediately. At the end of the experiment, the experimenter estimates an ATE using the gathered samples. The objective is to estimate the ATE with a smaller asymptotic variance. Existing studies have designed experiments that adaptively optimize the propensity score (treatment-assignment probability). As a generalization of such an approach, we propose optimizing the covariate density as well as the propensity score. First, we derive the efficient covariate density and propensity score that minimize the semiparametric efficiency bound and find that optimizing both covariate density and propensity score minimizes the semiparametric efficiency bound more effectively than optimizing only the propensity score. Next, we design an adaptive experiment using the efficient covariate density and propensity score sequentially estimated during the experiment. Lastly, we propose an ATE estimator whose asymptotic variance aligns with the minimized semiparametric efficiency bound.

We present a performant, general-purpose gradient-guided nested sampling (GGNS) algorithm, combining the state of the art in differentiable programming, Hamiltonian slice sampling, clustering, mode separation, dynamic nested sampling, and parallelization. This unique combination allows GGNS to scale well with dimensionality and perform competitively on a variety of synthetic and real-world problems. We also show the potential of combining nested sampling with generative flow networks to obtain large amounts of high-quality samples from the posterior distribution. This combination leads to faster mode discovery and more accurate estimates of the partition function.

We presents VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation. We extend the neural empirical Bayes formalism (Saremi & Hyvärinen, 2019) to the conditional setting and generate structure-conditioned molecules with a two-step procedure: (i) sample noisy molecules from the Gaussian-smoothed conditional distribution with underdamped Langevin MCMC using the learned score function and (ii) estimate clean molecules from the noisy samples with single-step denoising. Compared to the current state of the art, our model is simpler to train, significantly faster to sample from, and achieves better results on extensive in silico benchmarks—the generated molecules are more diverse, exhibit fewer steric clashes, and bind with higher affinity to protein pockets.

Multi-task learning (MTL) considers learning a joint model for multiple tasks by optimizing a convex combination of all task losses. To solve the optimization problem, existing methods use an adaptive weight updating scheme, where task weights are dynamically adjusted based on their respective losses to prioritize difficult tasks. However, these algorithms face a great challenge whenever *label noise* is present, in which case excessive weights tend to be assigned to noisy tasks that have relatively large Bayes optimal errors, thereby overshadowing other tasks and causing performance to drop across the board. To overcome this limitation, we propose **M**ulti-**T**ask **L**earning with **Excess** Risks (ExcessMTL), an excess risk-based task balancing method that updates the task weights by their distances to convergence instead. Intuitively, ExcessMTL assigns higher weights to worse-trained tasks that are further from convergence. To estimate the excess risks, we develop an efficient and accurate method with Taylor approximation. Theoretically, we show that our proposed algorithm achieves convergence guarantees and Pareto stationarity. Empirically, we evaluate our algorithm on various MTL benchmarks and demonstrate its superior performance over existing methods in the presence of label noise. Our code is available at https://github.com/yifei-he/ExcessMTL.

It has recently been discovered that using a pre-trained *vision-language model* (VLM), e.g., CLIP, to align a whole query image with several finer text descriptions generated by a large language model can significantly enhance zero-shot performance. However, in this paper, we empirically find that the finer descriptions tend to align more effectively with *local areas of the query image* rather than the whole image, and then we theoretically validate this finding. Thus, we present a method called *weighted visual-text cross alignment* (WCA). This method begins with a *localized visual prompting* technique, designed to identify local visual areas within the query image. The local visual areas are then *cross-aligned* with the finer descriptions by creating a similarity matrix using the pre-trained VLM. To determine how well a query image aligns with each category, we develop a score function based on the weighted similarities in this matrix. Extensive experiments demonstrate that our method significantly improves zero-shot performance across various datasets, achieving results that are even comparable to few-shot learning methods.

Federated learning is widely used in medical applications for training global models without needing local data access, but varying computational capabilities and network architectures (system heterogeneity) across clients pose significant challenges in effectively aggregating information from non-independently and identically distributed (non-IID) data (statistic heterogeneity). Current federated learning methods using knowledge distillation require public datasets, raising privacy and data collection issues. Additionally, these datasets require additional local computing and storage resources, which is a burden for medical institutions with limited hardware conditions. In this paper, we introduce a novel federated learning paradigm, named Model Heterogeneous personalized Federated Learning via Injection and Distillation (MH-pFLID). Our framework leverages a lightweight messenger model, eliminating the need for public datasets and reducing the training cost for each client. We also develops receiver and transmitter modules for each client to separate local biases from generalizable information, reducing biased data collection and mitigating client drift. Our experiments on various medical tasks including image classification, image segmentation, and time-series classification, show MH-pFLID outperforms state-of-the-art methods in all these areas and has good generalizability.

As Large Language Models (LLMs) become more integrated into our daily lives, it is crucial to identify and mitigate their risks, especially when the risks can have profound impacts on human users and societies. Guardrails, which filter the inputs or outputs of LLMs, have emerged as a core safeguarding technology. This position paper takes a deep look at current open-source solutions (Llama Guard, Nvidia NeMo, Guardrails AI), and discusses the challenges and the road towards building more complete solutions. Drawing on robust evidence from previous research, we advocate for a systematic approach to construct guardrails for LLMs, based on comprehensive consideration of diverse contexts across various LLMs applications. We propose employing socio-technical methods through collaboration with a multi-disciplinary team to pinpoint precise technical requirements, exploring advanced neural-symbolic implementations to embrace the complexity of the requirements, and developing verification and testing to ensure the utmost quality of the final product.

Evidential deep learning (EDL) has shown remarkable success in uncertainty estimation. However, there is still room for improvement, particularly in out-of-distribution (OOD) detection and classification tasks. The limited OOD detection performance of EDL arises from its inability to reflect the distance between the testing example and training data when quantifying uncertainty, while its limited classification performance stems from its parameterization of the concentration parameters. To address these limitations, we propose a novel method called *Density Aware Evidential Deep Learning (DAEDL)*. DAEDL integrates the feature space density of the testing example with the output of EDL during the prediction stage, while using a novel parameterization that resolves the issues in the conventional parameterization. We prove that DAEDL enjoys a number of favorable theoretical properties. DAEDL demonstrates state-of-the-art performance across diverse downstream tasks related to uncertainty estimation and classification.

In this paper, we develop a structured critique of robotic simulations for real-world manipulation, by arguing that scaling simulators is neither necessary nor sufficient for making progress in general-purpose real-world robotic manipulation agents that are compliant with human preferences. With the ubiquity of robotic simulators, and recent efforts to scale them for diverse tasks, and at the same time the interest in generally capable real-world manipulation systems, we believe it is important to address the limitations of using simulation for real-world manipulation, so that as a community, we can focus our collective resources, energy, and time on approaches that have more principled odds of success. We further demonstrate the unique challenges that real-world manipulation presents, and show through examples and arguments why scaling simulation doesn't get us closer to solving these challenges required for diverse real-world deployment.

Fluid dynamics modeling has received extensive attention in the machine learning community. Although numerous graph neural network (GNN) approaches have been proposed for this problem, the problem of out-of-distribution (OOD) generalization remains underexplored. In this work, we propose a new large-scale dataset Prometheus which simulates tunnel and pool fires across various environmental conditions and builds an extensive benchmark of 12 baselines, which demonstrates that the OOD generalization performance is far from satisfactory. To tackle this, this paper introduces a new approach named Disentangled Graph ODE (DGODE), which learns disentangled representations for continuous interacting dynamics modeling. In particular, we utilize a temporal GNN and a frequency network to extract semantics from historical trajectories into node representations and environment representations respectively. To mitigate the potential distribution shift, we minimize the mutual information between invariant node representations and the discretized environment features using adversarial learning. Then, they are fed into a coupled graph ODE framework, which models the evolution using neighboring nodes and dynamical environmental context. In addition, we enhance the stability of the framework by perturbing the environment features to enhance robustness. Extensive experiments validate the effectiveness of DGODE compared with state-of-the-art approaches.

We propose a novel formalism for describing Structural Causal Models (SCMs) as fixed-point problems on causally ordered variables, eliminating the need for Directed Acyclic Graphs (DAGs), and establish the weakest known conditions for their unique recovery given the topological ordering (TO). Based on this, we design a two-stage causal generative model that first infers in a zero-shot manner a valid TO from observations, and then learns the generative SCM on the ordered variables. To infer TOs, we propose to amortize the learning of TOs on synthetically generated datasets by sequentially predicting the leaves of graphs seen during training. To learn SCMs, we design a transformer-based architecture that exploits a new attention mechanism enabling the modeling of causal structures, and show that this parameterization is consistent with our formalism. Finally, we conduct an extensive evaluation of each method individually, and show that when combined, our model outperforms various baselines on generated out-of-distribution problems.

Despite achieving promising fairness-error trade-offs, in-processing mitigation techniques for group fairness cannot be employed in numerous practical applications with limited computation resources or no access to the training pipeline of the prediction model. In these situations, post-processing is a viable alternative. However, current methods are tailored to specific problem settings and fairness definitions and hence, are not as broadly applicable as in-processing. In this work, we propose a framework that turns any regularized in-processing method into a post-processing approach. This procedure prescribes a way to obtain post-processing techniques for a much broader range of problem settings than the prior post-processing literature. We show theoretically and through extensive experiments that our framework preserves the good fairness-error trade-offs achieved with in-processing and can improve over the effectiveness of prior post-processing methods. Finally, we demonstrate several advantages of a modular mitigation strategy that disentangles the training of the prediction model from the fairness mitigation, including better performance on tasks with partial group labels.

Self-supervised learning (SSL) has gained increasing attention in the graph learning community, owing to its capability of enabling powerful models pre-trained on large unlabeled graphs for general purposes, facilitating quick adaptation to specific domains. Though promising, existing graph SSL frameworks often struggle to capture both high-level abstract features and fine-grained features simultaneously, leading to sub-optimal generalization abilities across different downstream tasks. To bridge this gap, we present Multi-granularity Graph Semantic Ensemble via Knowledge Distillation, namely MGSE, a plug-and-play graph knowledge distillation framework that can be applied to any existing graph SSL framework to enhance its performance by incorporating the concept of multi-granularity. Specifically, MGSE captures multi-granular knowledge by employing multiple student models to learn from a single teacher model, conditioned by probability distributions with different granularities. We apply it to six state-of-the-art graph SSL frameworks and evaluate their performances over multiple graph datasets across different domains, the experimental results show that MGSE can consistently boost the performance of these existing graph SSL frameworks with up to 9.2% improvement.

Recent works attribute the capability of in-context learning (ICL) in large pre-trained language models to implicitly simulating and fine-tuning an internal model (e.g., linear or 2-layer MLP) during inference. However, such constructions require large memory overhead, which makes simulation of more sophisticated internal models intractable. In this work, we propose a new efficient construction, Transformer in Transformer (in short, TINT), that allows a transformer to simulate and fine-tune more complex models during inference (e.g., pre-trained language models). In particular, we introduce innovative approximation techniques that allow a TINT model with less than 2 billion parameters to simulate and fine-tune a 125 million parameter transformer model within a single forward pass. TINT accommodates many common transformer variants and its design ideas also improve the efficiency of past instantiations of simple models inside transformers. We conduct end-to-end experiments to validate the internal fine-tuning procedure of TINT on various language modeling and downstream tasks. For example, even with a limited one-step budget, we observe TINT for a OPT-125M model improves performance by 4 − 16% absolute on average compared to OPT-125M. These findings suggest that large pre-trained language models are capable of performing intricate subroutines. To facilitate further work, a modular and extensible codebase for TINT is included.

For obtaining optimal first-order convergence guarantees for stochastic optimization, it is necessary to use a recurrent data sampling algorithm that samples every data point with sufficient frequency. Most commonly used data sampling algorithms (e.g., i.i.d., MCMC, random reshuffling) are indeed recurrent under mild assumptions. In this work, we show that for a particular class of stochastic optimization algorithms, we do not need any further property (e.g., independence, exponential mixing, and reshuffling) beyond recurrence in data sampling to guarantee optimal rate of first-order convergence. Namely, using regularized versions of Minimization by Incremental Surrogate Optimization (MISO), we show that for non-convex and possibly non-smooth objective functions with constraints, the expected optimality gap converges at an optimal rate $O(n^{-1/2})$ under general recurrent sampling schemes. Furthermore, the implied constant depends explicitly on the 'speed of recurrence', measured by the expected amount of time to visit a data point, either averaged ('target time') or supremized ('hitting time') over the starting locations. We discuss applications of our general framework to decentralized optimization and distributed non-negative matrix factorization.

*Machine learning* (ML) models in the real world typically do not exist in isolation. They are usually part of a complex system (e.g., healthcare systems, self-driving cars) containing multiple ML and *black-box* components. The problem of optimizing such systems, which we refer to as *automated AI* (AutoAI), requires us to *jointly* train all ML components together and presents a significant challenge because the number of system parameters is extremely high and the system has no analytical form. To circumvent this, we introduce a novel algorithm called A-BAD-BO which uses each ML component's local loss as an auxiliary indicator for system performance. A-BAD-BO uses *Bayesian optimization* (BO) to optimize the local loss configuration of a system in a smaller dimensional space and exploits the differentiable structure of ML components to recover optimal system parameters from the optimized configuration. We show A-BAD-BO converges to optimal system parameters by showing that it is *asymptotically no regret*. We use A-BAD-BO to optimize several synthetic and real-world complex systems, including a prompt engineering pipeline for *large language models* containing millions of system parameters. Our results demonstrate that A-BAD-BO yields better system optimality than gradient-driven baselines and is more sample-efficient than pure BO algorithms.