ICML 2024 Papers

One of the fundamental representation learning tasks is unsupervised sequential disentanglement, where latent codes of inputs are decomposed to a single static factor and a sequence of dynamic factors. To extract this latent information, existing methods condition the static and dynamic codes on the entire input sequence. Unfortunately, these models often suffer from information leakage, i.e., the dynamic vectors encode both static and dynamic information, or vice versa, leading to a non-disentangled representation. Attempts to alleviate this problem via reducing the dynamic dimension and auxiliary loss terms gain only partial success. Instead, we propose a novel and simple architecture that mitigates information leakage by offering a simple and effective subtraction inductive bias while conditioning on a single sample. Remarkably, the resulting variational framework is simpler in terms of required loss terms, hyper-parameters, and data augmentation. We evaluate our method on multiple data-modality benchmarks including general time series, video, and audio, and we show beyond state-of-the-art results on generation and prediction tasks in comparison to several strong baselines.

Pre-trained language models (PLM) have revolutionized the NLP landscape, achieving stellar performances across diverse tasks. These models, while benefiting from vast training data, often require fine-tuning on specific data to cater to distinct downstream tasks. However, this data adaptation process has inherent security and privacy concerns, primarily when leveraging user-generated, device-residing data. Federated learning (FL) provides a solution, allowing collaborative model fine-tuning without centralized data collection. However, applying FL to finetune PLMs is hampered by challenges, including restricted model parameter access due to the high encapsulation, high computational requirements, and communication overheads. This paper introduces Federated Black-box Prompt Tuning (FedBPT), a framework designed to address these challenges. FedBPT allows the clients to treat the model as a black-box inference API. By focusing on training optimal prompts and utilizing gradient-free optimization methods, FedBPT reduces the number of exchanged variables, boosts communication efficiency, and minimizes computational and storage costs. Experiments highlight the framework's ability to drastically cut communication and memory costs while maintaining competitive performance. Ultimately, FedBPT presents a promising solution for efficient, privacy-preserving fine-tuning of PLM in the age of large language models.

Despite not being designed for this purpose, the use of variational autoencoders (VAEs) has proven remarkably effective for disentangled representation learning (DRL). Recent research attributes this success to certain characteristics of the loss function that prevent latent space rotation, or hypothesize about the orthogonality properties of the decoder by drawing parallels with principal component analysis (PCA). This hypothesis, however, has only been tested experimentally for linear VAEs, and the theoretical justification still remains an open problem. Moreover, since real-world VAEs are often inherently non-linear due to the use of neural architectures, understanding DRL capabilities of real-world VAEs remains a critical task. Our work takes a step towards understanding disentanglement in real-world VAEs to theoretically establish how the orthogonality properties of the decoder promotes disentanglement in practical applications. Complementary to our theoretical contributions, our experimental results corroborate our analysis. Code is available at https://github.com/criticalml-uw/Disentanglement-in-VAE.

Maximizing monotone submodular functions under cardinality constraints is a classic optimization task with several applications in data mining and machine learning. In this paper, we study this problem in a dynamic environment with consistency constraints: elements arrive in a streaming fashion, and the goal is maintaining a constant approximation to the optimal solution while having a stable solution (i.e., the number of changes between two consecutive solutions is bounded). In this setting, we provide algorithms with different trade-offs between consistency and approximation quality. We also complement our theoretical results with an experimental analysis showing the effectiveness of our algorithms in real-world instances.

Knowledge Graphs (KGs) are potent frameworks for knowledge representation and reasoning. Nevertheless, KGs are inherently incomplete, leaving numerous uncharted relationships and facts awaiting discovery. Deep learning methodologies have proven effective in enhancing KG completion by framing it as a link prediction task, where the goal is to discern the validity of a triple comprising a head, relation, and tail. The significance of structural information in assessing the validity of a triple within a KG is well-established. However, quantifying this structural information poses a challenge. We need to pinpoint the metric that encapsulates the structural information of a triple and smoothly incorporate this metric into the link prediction learning process. In this study, we recognize the critical importance of the intersection among the $k$-hop neighborhoods of the head, relation, and tail when determining the validity of a triple. To address this, we introduce a novel randomized algorithm designed to efficiently generate intersection features for candidate triples. Our experimental results demonstrate that a straightforward fully-connected network leveraging these intersection features can surpass the performance of established KG embedding models and even outperform graph neural network baselines. Additionally, we highlight the substantial training time efficiency gains achieved by our network trained on intersection features.

This paper studies the performative prediction problem where a learner aims to minimize the expected loss with a decision-dependent data distribution. Such setting is motivated when outcomes can be affected by the prediction model, e.g., in strategic classification. We consider a state-dependent setting where the data distribution evolves according to an underlying controlled Markov chain. We focus on stochastic derivative free optimization (DFO) where the learner is given access to a loss function evaluation oracle with the above Markovian data. We propose a two-timescale DFO($\lambda$) algorithm that features (i) a sample accumulation mechanism that utilizes every observed sample to estimate the overall gradient of performative risk, and (ii) a two-timescale diminishing step size that balances the rates of DFO updates and bias reduction. Under a general non-convex optimization setting, we show that DFO($\lambda$) requires ${\cal O}( 1 /\epsilon^3)$ samples (up to a log factor) to attain a near-stationary solution with expected squared gradient norm less than $\epsilon > 0$. Numerical experiments verify our analysis.

The secondary structure of ribonucleic acid (RNA) is more stable and accessible in the cell than its tertiary structure, making it essential for functional prediction. Although deep learning has shown promising results in this field, current methods suffer from poor generalization and high complexity. In this work, we reformulate the RNA secondary structure prediction as a K-Rook problem, thereby simplifying the prediction process into probabilistic matching within a finite solution space. Building on this innovative perspective, we introduce RFold, a simple yet effective method that learns to predict the most matching K-Rook solution from the given sequence. RFold employs a bi-dimensional optimization strategy that decomposes the probabilistic matching problem into row-wise and column-wise components to reduce the matching complexity, simplifying the solving process while guaranteeing the validity of the output. Extensive experiments demonstrate that RFold achieves competitive performance and about eight times faster inference efficiency than the state-of-the-art approaches. The code is available at https://github.com/A4Bio/RFold.

We introduce **T-CREx**, a novel model-agnostic method for local and global counterfactual explanation (CE), which summarises recourse options for both individuals and groups in the form of generalised rules. It leverages tree-based surrogate models to learn the counterfactual rules, alongside *metarules* denoting their regimes of optimality, providing both a global analysis of model behaviour and diverse recourse options for users. Experiments indicate that **T-CREx** achieves superior aggregate performance over existing rule-based baselines on a range of CE desiderata, while being orders of magnitude faster to run.

Distributed LLM serving is costly and often underutilizes hardware accelerators due to three key challenges: bubbles in pipeline-parallel deployments caused by the bimodal latency of prompt and token processing, GPU memory overprovisioning, and long recovery times in case of failures. DéjàVu addresses all these challenges using a versatile and efficient KV cache streaming library (DéjàVuLib). Using DéjàVuLib, we propose and implement efficient prompt-token disaggregation to reduce pipeline bubbles, microbatch swapping for efficient GPU memory management, and state replication for fault-tolerance. We highlight the efficacy of these solutions on a range of large models across cloud deployments.

Goal-conditioned planning benefits from learned low-dimensional representations of rich observations. While compact latent representations typically learned from variational autoencoders or inverse dynamics enable goal-conditioned decision making, they ignore state reachability, hampering their performance. In this paper, we learn a representation that associates reachable states together for effective planning and goal-conditioned policy learning. We first learn a latent representation with multi-step inverse dynamics (to remove distracting information), and then transform this representation to associate reachable states together in $\ell_2$ space. Our proposals are rigorously tested in various simulation testbeds. Numerical results in reward-based settings show significant improvements in sampling efficiency. Further, in reward-free settings this approach yields layered state abstractions that enable computationally efficient hierarchical planning for reaching ad hoc goals with zero additional samples.

Adversarial attacks in Natural Language Processing apply perturbations in the character or token levels. Token-level attacks, gaining prominence for their use of gradient-based methods, are susceptible to altering sentence semantics, leading to invalid adversarial examples. While character-level attacks easily maintain semantics, they have received less attention as they cannot easily adopt popular gradient-based methods, and are thought to be easy to defend. Challenging these beliefs, we introduce Charmer, an efficient query-based adversarial attack capable of achieving high attack success rate (ASR) while generating highly similar adversarial examples. Our method successfully targets both small (BERT) and large (Llama 2) models. Specifically, on BERT with SST-2, Charmer improves the ASR in $4.84$% points and the USE similarity in $8$% points with respect to the previous art. Our implementation is available in https://github.com/LIONS-EPFL/Charmer.

We study the problem of learning Single-Index Models under the $L_2^2$ loss in the agnostic model. We give an efficient learning algorithm, achieving a constant factor approximation to the optimal loss, that succeeds under a range of distributions (including log-concave distributions) and a broad class of monotone and Lipschitz link functions. This is the first efficient constant factor approximate agnostic learner, even for Gaussian data and for any nontrivial class of link functions. Prior work for the case of unknown link function either works in the realizable setting or does not attain constant factor approximation. The main technical ingredient enabling our algorithm and analysis is a novel notion of a local error bound in optimization that we term *alignment sharpness* and that may be of broader interest.

Recent advancements in automatic 3D avatar generation guided by text have made significant progress. However, existing methods have limitations such as oversaturation and low-quality output. To address these challenges, we propose X-Oscar, a progressive framework for generating high-quality animatable avatars from text prompts. It follows a sequential "Geometry→Texture→Animation" paradigm, simplifying optimization through step-by-step generation. To tackle oversaturation, we introduce Adaptive Variational Parameter (AVP), representing avatars as an adaptive distribution during training. Additionally, we present Avatar-aware Score Distillation Sampling (ASDS), a novel technique that incorporates avatar-aware noise into rendered images for improved generation quality during optimization. Extensive evaluations confirm the superiority of X-Oscar over existing text-to-3D and text-to-avatar approaches. Our anonymous project page: https://anonymous1440.github.io/.

Plug-and-Play (PnP) priors is a widely-used family of methods for solving imaging inverse problems by integrating physical measurement models with image priors specified using image denoisers. PnP methods have been shown to achieve state-of-the-art performance when the prior is obtained using powerful deep denoisers. Despite extensive work on PnP, the topic of distribution mismatch between the training and testing data has often been overlooked in the PnP literature. This paper presents a set of new theoretical and numerical results on the topic of prior distribution mismatch and domain adaptation for the alternating direction method of multipliers (ADMM) variant of PnP. Our theoretical result provides an explicit error bound for PnP-ADMM due to the mismatch between the desired denoiser and the one used for inference. Our analysis contributes to the work in the area by considering the mismatch under nonconvex data-fidelity terms and expansive denoisers. Our first set of numerical results quantifies the impact of the prior distribution mismatch on the performance of PnP-ADMM on the problem of image super-resolution. Our second set of numerical results considers a simple and effective domain adaption strategy that closes the performance gap due to the use of mismatched denoisers. Our results suggest the relative robustness of PnP-ADMM to prior distribution mismatch, while also showing that the performance gap can be significantly reduced with only a few training samples from the desired distribution.

Identifying how much a model $\hat{p}\_{Y|X}^{\theta}$ knows about the stochastic real-world process $p\_{Y|X}$ it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate $p\_{Y|X}$ and also estimate the remaining gaps between $\hat{p}_{Y|X}^{\theta}$ and $p\_{Y|X}$: train it to predict *pairs* of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being *second-order calibrated*, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for $p\_{Y|X}$ and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

Enzymes are genetically encoded biocatalysts capable of accelerating chemical reactions. How can we automatically design functional enzymes? In this paper, we propose EnzyGen, an approach to learn a unified model to design enzymes across all functional families. Our key idea is to generate an enzyme's amino acid sequence and their three-dimensional (3D) coordinates based on functionally important sites and substrates corresponding to a desired catalytic function. These sites are automatically mined from enzyme databases. EnzyGen consists of a novel interleaving network of attention and neighborhood equivariant layers, which captures both long-range correlation in an entire protein sequence and local influence from nearest amino acids in 3D space. To learn the generative model, we devise a joint training objective, including a sequence generation loss, a position prediction loss and an enzyme-substrate interaction loss. We further construct EnzyBench, a dataset with 3157 enzyme families, covering all available enzymes within the protein data bank (PDB). Experimental results show that our EnzyGen consistently achieves the best performance across all 323 testing families, surpassing the best baseline by 10.79% in terms of substrate binding affinity. These findings demonstrate EnzyGen's superior capability in designing well-folded and effective enzymes binding to specific substrates with high affinities. Our code, model and dataset are provided at https://github.com/LeiLiLab/EnzyGen.

We present COALA, a vision-centric Federated Learning (FL) platform, and a suite of benchmarks for practical FL scenarios, which we categorize as task, data, and model levels. At the task level, COALA extends support from simple classification to 15 computer vision tasks, including object detection, segmentation, pose estimation, and more. It also facilitates federated multiple-task learning, allowing clients to train on multiple tasks simultaneously. At the data level, COALA goes beyond supervised FL to benchmark both semi-supervised FL and unsupervised FL. It also benchmarks feature distribution shifts other than commonly considered label distribution shifts. In addition to dealing with static data, it supports federated continual learning for continuously changing data in real-world scenarios. At the model level, COALA benchmarks FL with split models and different models in different clients. COALA platform offers three degrees of customization for these practical FL scenarios, including configuration customization, components customization, and workflow customization. We conduct systematic benchmarking experiments for the practical FL scenarios and highlight potential opportunities for further advancements in FL.

Abductive learning models (ABL) and neural-symbolic predictive models (NeSy) have been recently shown effective, as they allow us to infer labels that are consistent with some prior knowledge by reasoning over high-level concepts extracted from sub-symbolic inputs. However, their generalization ability is affected by reasoning shortcuts: high accuracy on given targets but leveraging intermediate concepts with unintended semantics. Although there have been techniques to alleviate reasoning shortcuts, theoretical efforts on this issue remain to be limited. This paper proposes a simple and effective analysis to quantify harm caused by it and how can mitigate it. We quantify three main factors in how NeSy algorithms are affected by reasoning shortcuts: the complexity of the knowledge base, the sample size, and the hypothesis space. In addition, we demonstrate that ABL can reduce shortcut risk by selecting specific distance functions in consistency optimization, thereby demonstrating its potential and approach to solving shortcut problems. Empirical studies demonstrate the rationality of the analysis. Moreover, the proposal is suitable for many ABL and NeSy algorithms and can be easily extended to handle other cases of reasoning shortcuts.

Unsupervised Reinforcement Learning (RL) provides a promising paradigm for learning useful behaviors via reward-free per-training. Existing methods for unsupervised RL mainly conduct empowerment-driven skill discovery or entropy-based exploration. However, empowerment often leads to static skills, and pure exploration only maximizes the state coverage rather than learning useful behaviors. In this paper, we propose a novel unsupervised RL framework via an ensemble of skills, where each skill performs partition exploration based on the state prototypes. Thus, each skill can explore the clustered area locally, and the ensemble skills maximize the overall state coverage. We adopt state-distribution constraints for the skill occupancy and the desired cluster for learning distinguishable skills. Theoretical analysis is provided for the state entropy and the resulting skill distributions. Based on extensive experiments on several challenging tasks, we find our method learns well-explored ensemble skills and achieves superior performance in various downstream tasks compared to previous methods.