ICML 2024 Papers

Linkage methods are among the most popular algorithms for hierarchical clustering. Despite their relevance, the current knowledge regarding the quality of the clustering produced by these methods is limited. Here, we improve the currently available bounds on the maximum diameter of the clustering obtained by complete-link for metric spaces. One of our new bounds, in contrast to the existing ones, allows us to separate complete-link from single-link in terms of approximation for the diameter, which corroborates the common perception that the former is more suitable than the latter when the goal is producing compact clusters. We also show that our techniques can be employed to derive upper bounds on the cohesion of a class of linkage methods that includes the quite popular average-link.

Due to the high cost of Image Quality Assessment (IQA) datasets, achieving robust generalization remains challenging for prevalent deep learning-based IQA methods. To address this, this paper proposes a novel end-to-end blind IQA method: Causal-IQA. Specifically, we first analyze the causal mechanisms in IQA tasks and construct a causal graph to understand the interplay and confounding effects between distortion types, image contents, and subjective human ratings. Then, through shifting the focus from correlations to causality, Causal-IQA aims to improve the estimation accuracy of image quality scores by mitigating the confounding effects using a causality-based optimization strategy. This optimization strategy is implemented on the sample subsets constructed by a Counterfactual Division process based on the Backdoor Criterion. Extensive experiments illustrate the superiority of Causal-IQA.

While deep learning models often lack interpretability, concept bottleneck models (CBMs) provide inherent explanations via their concept representations. Moreover, they allow users to perform interventional interactions on these concepts by updating the concept values and thus correcting the predictive output of the model. Up to this point, these interventions were typically applied to the model just once and then discarded. To rectify this, we present concept bottleneck memory models (CB2Ms), which keep a memory of past interventions. Specifically, CB2Ms leverage a two-fold memory to generalize interventions to appropriate novel situations, enabling the model to identify errors and reapply previous interventions. This way, a CB2M learns to automatically improve model performance from a few initially obtained interventions. If no prior human interventions are available, a CB2M can detect potential mistakes of the CBM bottleneck and request targeted interventions. Our experimental evaluations on challenging scenarios like handling distribution shifts and confounded data demonstrate that CB2Ms are able to successfully generalize interventions to unseen data and can indeed identify wrongly inferred concepts. Hence, CB2Ms are a valuable tool for users to provide interactive feedback on CBMs, by guiding a user's interaction and requiring fewer interventions.

Graph condensation aims to reduce the size of a large-scale graph dataset by synthesizing a compact counterpart without sacrificing the performance of Graph Neural Networks (GNNs) trained on it, which has shed light on reducing the computational cost for training GNNs. Nevertheless, existing methods often fall short of accurately replicating the original graph for certain datasets, thereby failing to achieve the objective of lossless condensation. To understand this phenomenon, we investigate the potential reasons and reveal that the previous state-of-the-art trajectory matching method provides biased and restricted supervision signals from the original graph when optimizing the condensed one. This significantly limits both the scale and efficacy of the condensed graph. In this paper, we make the first attempt toward *lossless graph condensation* by bridging the previously neglected supervision signals. Specifically, we employ a curriculum learning strategy to train expert trajectories with more diverse supervision signals from the original graph, and then effectively transfer the information into the condensed graph with expanding window matching. Moreover, we design a loss function to further extract knowledge from the expert trajectories. Theoretical analysis justifies the design of our method and extensive experiments verify its superiority across different datasets. Code is released at https://github.com/NUS-HPC-AI-Lab/GEOM.

To deal with changing environments, adaptive regret has been proposed to minimize the regret over every interval. Previous studies have established a small-loss adaptive regret bound for general convex functions under the smoothness condition, offering the advantage of being much tighter than minimax rates for benign problems. However, it remains unclear whether similar bounds are attainable for other types of convex functions, such as exp-concave and strongly convex functions. In this paper, we first propose a novel algorithm that achieves a small-loss adaptive regret bound for exp-concave and smooth function. Subsequently, to address the limitation that existing algorithms can only handle one type of convex functions, we further design a universal algorithm capable of delivering small-loss adaptive regret bounds for general convex, exp-concave, and strongly convex functions simultaneously. That is challenging because the universal algorithm follows the meta-expert framework, and we need to ensure that upper bounds for both meta-regret and expert-regret are of small-loss types. Moreover, we provide a novel analysis demonstrating that our algorithms are also equipped with minimax adaptive regret bounds when functions are non-smooth.

This paper focuses on the large-scale optimization which is very popular in the big data era. The gradient sketching is an important technique in the large-scale optimization. Specifically, the random coordinate descent algorithm is a kind of gradient sketching method with the random sampling matrix as the sketching matrix. In this paper, we propose a novel gradient sketching called GSGD (Gaussian Sketched Gradient Descent). Compared with the classical gradient sketching methods such as the random coordinate descent and SEGA (Hanzely et al., 2018), our GSGD does not require the importance sampling but can achieve a fast convergence rate matching the ones of these methods with importance sampling. Furthermore, if the objective function has a non-smooth regularization term, our GSGD can also exploit the implicit structure information of the regularization term to achieve a fast convergence rate. Finally, our experimental results substantiate the effectiveness and efficiency of our algorithm.

This paper introduces SceneCraft, a Large Language Model (LLM) Agent converting text descriptions into Blender-executable Python scripts which render complex scenes with up to a hundred 3D assets. This process requires complex spatial planning and arrangement. We tackle these challenges through a combination of advanced abstraction, strategic planning, and library learning. SceneCraft first models a scene graph as a blueprint, detailing the spatial relationships among assets in the scene. SceneCraft then writes Python scripts based on this graph, translating relationships into numerical constraints for asset layout. Next, SceneCraft leverages the perceptual strengths of vision-language foundation models like GPT-V to analyze rendered images and iteratively refine the scene. On top of this process, SceneCraft features a library learning mechanism that compiles common script functions into a reusable library, facilitating continuous self-improvement without expensive LLM parameter tuning. Our evaluation demonstrates that SceneCraft surpasses existing LLM-based agents in rendering complex scenes, as shown by its adherence to constraints and favorable human assessments. We also showcase the broader application potential of SceneCraft by reconstructing detailed 3D scenes from the Sintel movie and guiding a video generative model with generated scenes as intermediary control signal.

In reinforcement learning, it is crucial to have an accurate environment dynamics model to evaluate different policies' value in downstream tasks like offline policy optimization and policy evaluation. However, the learned model is known to be inaccurate in predictions when evaluating target policies different from data-collection policies. In this work, we found that utilizing policy representation for model learning, called policy-conditioned model (PCM) learning, is useful to mitigate the problem, especially when the offline dataset is collected from diversified behavior policies. The reason beyond that is in this case, PCM becomes a meta-dynamics model that is trained to be aware of and focus on the evaluation policies that on-the-fly adjust the model to be suitable to the evaluation policies’ state-action distribution, thus improving the prediction accuracy. Based on that intuition, we propose an easy-to-implement yet effective algorithm of PCM for accurate model learning. We also give a theoretical analysis and experimental evidence to demonstrate the feasibility of reducing value gaps by adapting the dynamics model under different policies. Experiment results show that PCM outperforms the existing SOTA off-policy evaluation methods in the DOPE benchmark by a large margin, and derives significantly better policies in offline policy selection and model predictive control compared with the standard model learning method.

We study the problem of symbolic music generation (e.g., generating piano rolls), with a technical focus on non-differentiable rule guidance. Musical rules are often expressed in symbolic form on note characteristics, such as note density or chord progression, many of which are non-differentiable which pose a challenge when using them for guided diffusion. We propose Stochastic Control Guidance (SCG), a novel guidance method that only requires forward evaluation of rule functions that can work with pre-trained diffusion models in a plug-and-play way, thus achieving training-free guidance for non-differentiable rules for the first time. Additionally, we introduce a latent diffusion architecture for symbolic music generation with high time resolution, which can be composed with SCG in a plug-and-play fashion. Compared to standard strong baselines in symbolic music generation, this framework demonstrates marked advancements in music quality and rule-based controllability, outperforming current state-of-the-art generators in a variety of settings. For detailed demonstrations, code and model checkpoints, please visit our [project website](https://scg-rule-guided-music.github.io/).

Protein-protein bindings play a key role in a variety of fundamental biological processes, and thus predicting the effects of amino acid mutations on protein-protein binding is crucial. To tackle the scarcity of annotated mutation data, pre-training with massive unlabeled data has emerged as a promising solution. However, this process faces a series of challenges: (1) complex higher-order dependencies among multiple (more than paired) structural scales have not yet been fully captured; (2) it is rarely explored how mutations alter the local conformation of the surrounding microenvironment; (3) pre-training is costly, both in data size and computational burden. In this paper, we first construct a hierarchical prompt codebook to record common microenvironmental patterns at different structural scales independently. Then, we develop a novel codebook pre-training task, namely masked microenvironment modeling, to model the joint distribution of each mutation with their residue types, angular statistics, and local conformational changes in the microenvironment. With the constructed prompt codebook, we encode the microenvironment around each mutation into multiple hierarchical prompts and combine them to flexibly provide information to wild-type and mutated protein complexes about their microenvironmental differences. Such a hierarchical prompt learning framework has demonstrated superior performance and training efficiency over state-of-the-art pre-training-based methods in mutation effect prediction and a case study of optimizing human antibodies against SARS-CoV-2.

We explore a Federated Reinforcement Learning (FRL) problem where $N$ agents collaboratively learn a common policy without sharing their trajectory data. To date, existing FRL work has primarily focused on agents operating in the same or ``similar" environments. In contrast, our problem setup allows for arbitrarily large levels of environment heterogeneity. To obtain the optimal policy which maximizes the average performance across all *potentially completely different* environments, we propose two algorithms: FedSVRPG-M and FedHAPG-M. In contrast to existing results, we demonstrate that both FedSVRPG-M and FedHAPG-M, both of which leverage momentum mechanisms, can exactly converge to a stationary point of the average performance function, regardless of the magnitude of environment heterogeneity. Furthermore, by incorporating the benefits of variance-reduction techniques or Hessian approximation, both algorithms achieve state-of-the-art convergence results, characterized by a sample complexity of $\mathcal{O}\left(\epsilon^{-\frac{3}{2}}/N\right)$. Notably, our algorithms enjoy linear convergence speedups with respect to the number of agents, highlighting the benefit of collaboration among agents in finding a common policy.

Longitudinal data are important in numerous fields, such as healthcare, sociology and seismology, but real-world datasets present notable challenges for practitioners because they can be high-dimensional, contain structured missingness patterns, and measurement time points can be governed by an unknown stochastic process. While various solutions have been suggested, the majority of them have been designed to account for only one of these challenges. In this work, we propose a flexible and efficient latent-variable model that is capable of addressing all these limitations. Our approach utilizes Gaussian processes to capture correlations between samples and their associated missingness masks as well as to model the underlying point process. We construct our model as a variational autoencoder together with deep neural network parameterised decoder and encoder models, and develop a scalable amortised variational inference approach for efficient model training. We demonstrate competitive performance using both simulated and real datasets.

In cross-domain few-shot classification, _nearest centroid classifier_ (NCC) aims to learn representations to construct a metric space where few-shot classification can be performed by measuring the similarities between samples and the prototype of each class. An intuition behind NCC is that each sample is pulled closer to the class centroid it belongs to while pushed away from those of other classes. However, in this paper, we find that there exist high similarities between NCC-learned representations of two samples from different classes. In order to address this problem, we propose a bi-level optimization framework, _maximizing optimized kernel dependence_ (MOKD) to learn a set of class-specific representations that match the cluster structures indicated by labeled data of the given task. Specifically, MOKD first optimizes the kernel adopted in *Hilbert-Schmidt independence criterion* (HSIC) to obtain the optimized kernel HSIC (opt-HSIC) that can capture the dependence more precisely. Then, an optimization problem regarding the opt-HSIC is addressed to simultaneously maximize the dependence between representations and labels and minimize the dependence among all samples. Extensive experiments on Meta-Dataset demonstrate that MOKD can not only achieve better generalization performance on unseen domains in most cases but also learn better data representation clusters. The project repository of MOKD is available at: [https://github.com/tmlr-group/MOKD](https://github.com/tmlr-group/MOKD).

It is widely held that one cause of downstream bias in classifiers is bias present in the training data. Rectifying such biases may involve context-dependent interventions such as training separate models on subgroups, removing features with bias in the collection process, or even conducting real-world experiments to ascertain sources of bias. Despite the need for such data bias investigations, few automated methods exist to assist practitioners in these efforts. In this paper, we present one such method that given a dataset $X$ consisting of protected and unprotected features, outcomes $y$, and a regressor $h$ that predicts $y$ given $X$, outputs a tuple $(f_j, g)$, with the following property: $g$ corresponds to a subset of the training dataset $(X, y)$, such that the $j^{th}$ feature $f_j$ has much larger (or smaller) *influence* in the subgroup $g$, than on the dataset overall, which we call *feature importance disparity* (FID). We show across $4$ datasets and $4$ common feature importance methods of broad interest to the machine learning community that we can efficiently find subgroups with large FID values even over exponentially large subgroup classes and in practice these groups correspond to subgroups with potentially serious bias issues as measured by standard fairness metrics.

We examine multi-task benchmarks in machine learning through the lens of social choice theory. We draw an analogy between benchmarks and electoral systems, where models are candidates and tasks are voters. This suggests a distinction between cardinal and ordinal benchmark systems. The former aggregate numerical scores into one model ranking; the latter aggregate rankings for each task. We apply Arrow's impossibility theorem to ordinal benchmarks to highlight the inherent limitations of ordinal systems, particularly their sensitivity to the inclusion of irrelevant models. Inspired by Arrow's theorem, we empirically demonstrate a strong trade-off between diversity and sensitivity to irrelevant changes in existing multi-task benchmarks. Our result is based on new quantitative measures of diversity and sensitivity that we introduce. Sensitivity quantifies the impact that irrelevant changes to tasks have on a benchmark. Diversity captures the degree of disagreement in model rankings across tasks. We develop efficient approximation algorithms for both measures, as exact computation is computationally challenging. Through extensive experiments on seven cardinal benchmarks and eleven ordinal benchmarks, we demonstrate a clear trade-off between diversity and stability: The more diverse a multi-task benchmark, the more sensitive to trivial changes it is. Additionally, we show that the aggregated rankings of existing benchmarks are highly unstable under irrelevant changes. The codes and data are available at https://socialfoundations.github.io/benchbench/.

Large language models (LLMs) have proven to be highly effective across various natural language processing tasks. However, their large number of parameters poses significant challenges for practical deployment. Pruning, a technique aimed at reducing the size and complexity of LLMs, offers a potential solution by removing redundant components from the network. Despite the promise of pruning, existing methods often struggle to achieve substantial end-to-end LLM inference speedup. In this paper, we introduce SLEB, a novel approach designed to stream- line LLMs by eliminating redundant transformer blocks. We choose the transformer block as the fundamental unit for pruning, because LLMs exhibit block-level redundancy with high similarity between the outputs of neighboring blocks. This choice allows us to effectively enhance the processing speed of LLMs. Our experimental results demonstrate that SLEB outperforms previous LLM pruning methods in accelerating LLM inference while also maintaining superior perplexity and accuracy, making SLEB as a promising technique for enhancing the efficiency of LLMs. The code is available at: https://github.com/jiwonsong-dev/SLEB.

We study the problem of best-arm identification with fixed budget in stochastic multi-armed bandits with Bernoulli rewards. For the problem with two arms, also known as the A/B testing problem, we prove that there is no algorithm that (i) performs as well as the algorithm sampling each arm equally (referred to as the *uniform sampling* algorithm) in all instances, and that (ii) strictly outperforms uniform sampling on at least one instance. In short, there is no algorithm better than the uniform sampling algorithm. To establish this result, we first introduce the natural class of *consistent* and *stable* algorithms, and show that any algorithm that performs as well as the uniform sampling algorithm in all instances belongs to this class. The proof then proceeds by deriving a lower bound on the error rate satisfied by any consistent and stable algorithm, and by showing that the uniform sampling algorithm matches this lower bound. Our results provide a solution to the two open problems presented in (Qin, 2022). For the general problem with more than two arms, we provide a first set of results. We characterize the asymptotic error rate of the celebrated Successive Rejects (SR) algorithm (Audibert et al., 2010) and show that, surprisingly, the uniform sampling algorithm outperforms the SR algorithm in some instances.

Identifying layers within text-to-image models which control visual attributes can facilitate efficient model editing through closed-form updates. Recent work, leveraging causal tracing show that early Stable-Diffusion variants confine knowledge primarily to the first layer of the CLIP text-encoder, while it diffuses throughout the UNet. Extending this framework, we observe that for recent models (e.g., SD-XL, DeepFloyd), causal tracing fails in pinpointing localized knowledge, highlighting challenges in model editing. To address this issue, we introduce the concept of mechanistic localization in text-to-image models, where knowledge about various visual attributes (e.g., "style", "objects", "facts") can be mechanistically localized to a small fraction of layers in the UNet, thus facilitating efficient model editing. We localize knowledge using our method LocoGen which measures the direct effect of intermediate layers to output generation by performing interventions in the cross-attention layers of the UNet. We then employ LocoEdit, a fast closed-form editing method across popular open-source text-to-image models (including the latest SD-XL) and explore the possibilities of neuron-level model editing. Using mechanistic localization, our work offers a better view of successes and failures in localization-based text-to-image model editing.

Numerous capability and safety techniques of Large Language Models (LLMs), including RLHF, automated red-teaming, prompt engineering, and infilling, can be cast as sampling from an unnormalized target distribution defined by a given reward or potential function over the full sequence. In this work, we leverage the rich toolkit of Sequential Monte Carlo (SMC) for these probabilistic inference problems. In particular, we use learned twist functions to estimate the expected future value of the potential at each timestep, which enables us to focus inference-time computation on promising partial sequences. We propose a novel contrastive method for learning the twist functions, and establish connections with the rich literature of soft reinforcement learning. As a complementary application of our twisted SMC framework, we present methods for evaluating the accuracy of language model inference techniques using novel bidirectional SMC bounds on the log partition function. These bounds can be used to estimate the KL divergence between the inference and target distributions in both directions. We apply our inference evaluation techniques to show that twisted SMC is effective for sampling undesirable outputs from a pretrained model (a useful component of harmlessness training and automated red-teaming), generating reviews with varied sentiment, and performing infilling tasks.