ICLR 2024 Papers

When a machine learning (ML) model exhibits poor quality (e.g., poor accuracy or fairness), the problem can often be traced back to errors in the training data. Being able to discover the data examples that are the most likely culprits is a fundamental concern that has received a lot of attention recently. One prominent way to measure "data importance" with respect to model quality is the Shapley value. Unfortunately, existing methods only focus on the ML model in isolation, without considering the broader ML pipeline for data preparation and feature extraction, which appears in the majority of real-world ML code. This presents a major limitation to applying existing methods in practical settings. In this paper, we propose Datascope, a method for efficiently computing Shapley-based data importance over ML pipelines. We introduce several approximations that lead to dramatic improvements in terms of computational speed. Finally, our experimental evaluation demonstrates that our methods are capable of data error discovery that is as effective as existing Monte Carlo baselines, and in some cases even outperform them. We release our code as an open-source data debugging library available at https://github.com/easeml/datascope.

We study the implications of the modeling choice to use a graph, instead of a hypergraph, to represent real-world interconnected systems whose constituent relationships are of higher order by nature. Such a modeling choice typically involves an underlying projection process that maps the original hypergraph onto a graph, and is prevalent in graph-based analysis. While hypergraph projection can potentially lead to loss of higher-order relations, there exists very limited studies on the consequences of doing so, as well as its remediation. This work fills this gap by doing two things: (1) we develop analysis based on graph and set theory, showing two ubiquitous patterns of hyperedges that are root to structural information loss in all hypergraph projections; we also quantify the combinatorial impossibility of recovering the lost higher-order structures if no extra help is provided; (2) we still seek to recover the lost higher-order structures in hypergraph projection, and in light of (1)'s findings we make reasonable assumptions to allow the help of some prior knowledge of the application domain. Under this problem setting, we develop a learning-based hypergraph reconstruction method based on an important statistic of hyperedge distributions that we find. Our reconstruction method is systematically evaluated on 8 real-world datasets under different settings, and exhibits consistently top performance. We also demonstrate benefits of the reconstructed hypergraphs through use cases of protein rankings and link predictions.

Dataset distillation aims to condense large datasets into a small number of synthetic examples that can be used as drop-in replacements when training new models. It has applications to interpretability, neural architecture search, privacy, and continual learning. Despite strong successes in supervised domains, such methods have not yet been extended to reinforcement learning, where the lack of a fixed dataset renders most distillation methods unusable. Filling the gap, we formalize $\textit{behaviour distillation}$, a setting that aims to discover and then condense the information required for training an expert policy into a synthetic dataset of state-action pairs, $\textit{without access to expert data}$. We then introduce Hallucinating Datasets with Evolution Strategies (HaDES), a method for behaviour distillation that can discover datasets of $\textit{just four}$ state-action pairs which, under supervised learning, train agents to competitive performance levels in continuous control tasks. We show that these datasets generalize out of distribution to training policies with a wide range of architectures and hyperparameters. We also demonstrate application to a downstream task, namely training multi-task agents in a zero-shot fashion. Beyond behaviour distillation, HaDES provides significant improvements in neuroevolution for RL over previous approaches and achieves SoTA results on one standard supervised dataset distillation task. Finally, we show that visualizing the synthetic datasets can provide human-interpretable task insights.

In Self-Supervised Learning (SSL), models are typically pretrained, fine-tuned, and evaluated on the same domains. However, they tend to perform poorly when evaluated on unseen domains, a challenge that Unsupervised Domain Generalization (UDG) seeks to address. Current UDG methods rely on domain labels, which are often challenging to collect, and domain-specific architectures that lack scalability when confronted with numerous domains, making the current methodology impractical and rigid. Inspired by contrastive-based UDG methods that mitigate spurious correlations by restricting comparisons to examples from the same domain, we hypothesize that eliminating style variability within a batch could provide a more convenient and flexible way to reduce spurious correlations without requiring domain labels. To verify this hypothesis, we introduce Batch Styles Standardization (BSS), a relatively simple yet powerful Fourier-based method to standardize the style of images in a batch specifically designed for integration with SSL methods to tackle UDG. Combining BSS with existing SSL methods offers serious advantages over prior UDG methods: (1) It eliminates the need for domain labels or domain-specific network components to enhance domain-invariance in SSL representations, and (2) offers flexibility as BSS can be seamlessly integrated with diverse contrastive-based but also non-contrastive-based SSL methods. Experiments on several UDG datasets demonstrate that it significantly improves downstream task performances on unseen domains, often outperforming or rivaling UDG methods. Finally, this work clarifies the underlying mechanisms contributing to BSS's effectiveness in improving domain-invariance in SSL representations and performances on unseen domains. Implementations of the extended SSL methods and BSS are provided at this [url](https://gitlab.com/vitadx/articles/towards-domain-invariant-ssl-through-bss).

Most algorithms in reinforcement learning (RL) require that the objective is formalised with a Markovian reward function. However, it is well-known that certain tasks cannot be expressed by means of an objective in the Markov rewards formalism, motivating the study of alternative objective-specification formalisms in RL such as Linear Temporal Logic and Multi-Objective Reinforcement Learning. To date, there has not yet been any thorough analysis of how these formalisms relate to each other in terms of their expressivity. We fill this gap in the existing literature by providing a comprehensive comparison of 17 salient objective-specification formalisms. We place these formalisms in a preorder based on their expressive power, and present this preorder as a Hasse diagram. We find a variety of limitations for the different formalisms, and argue that no formalism is both dominantly expressive and straightforward to optimise with current techniques. For example, we prove that each of Regularised RL, (Outer) Nonlinear Markov Rewards, Reward Machines, Linear Temporal Logic, and Limit Average Rewards can express a task that the others cannot. The significance of our results is twofold. First, we identify important expressivity limitations to consider when specifying objectives for policy optimization. Second, our results highlight the need for future research which adapts reward learning to work with a greater variety of formalisms, since many existing reward learning methods assume that the desired objective takes a Markovian form. Our work contributes towards a more cohesive understanding of the costs and benefits of different RL objective-specification formalisms.

Embeddings have become a pivotal means to represent complex, multi-faceted information about entities, concepts, and relationships in a condensed and useful format. Nevertheless, they often preclude direct interpretation. While downstream tasks make use of these compressed representations, meaningful interpretation usually requires visualization using dimensionality reduction or specialized machine learning interpretability methods. This paper addresses the challenge of making such embeddings more interpretable and broadly useful, by employing large language models (LLMs) to directly interact with embeddings -- transforming abstract vectors into understandable narratives. By injecting embeddings into LLMs, we enable querying and exploration of complex embedding data. We demonstrate our approach on a variety of diverse tasks, including: enhancing concept activation vectors (CAVs), communicating novel embedded entities, and decoding user preferences in recommender systems. Our work couples the immense information potential of embeddings with the interpretative power of LLMs.

When large language models are trained on private data, it can be a \textit{significant} privacy risk for them to memorize and regurgitate sensitive information. In this work, we propose a new \emph{practical} data extraction attack that we call ``neural phishing''. This attack enables an adversary to target and extract sensitive or personally identifiable information (PII), e.g., credit card numbers, from a model trained on user data with upwards of $10\%$ attack success rates, at times, as high as $50\%$. Our attack assumes only that an adversary can insert as few as $10$s of benign-appearing sentences into the training dataset using only vague priors on the structure of the user data.

Diffusion models excel at generating photo-realistic images but come with significant computational costs in both training and sampling. While various techniques address these computational challenges, a less-explored issue is designing an efficient and adaptable network backbone for iterative refinement. Current options like U-Net and Vision Transformer often rely on resource-intensive deep networks and lack the flexibility needed for generating images at variable resolutions or with a smaller network than used in training. This study introduces LEGO bricks, which seamlessly integrate Local-feature Enrichment and Global-content Orchestration. These bricks can be stacked to create a test-time reconfigurable diffusion backbone, allowing selective skipping of bricks to reduce sampling costs and generate higher-resolution images than the training data. LEGO bricks enrich local regions with an MLP and transform them using a Transformer block while maintaining a consistent full-resolution image across all bricks. Experimental results demonstrate that LEGO bricks enhance training efficiency, expedite convergence, and facilitate variable-resolution image generation while maintaining strong generative performance. Moreover, LEGO significantly reduces sampling time compared to other methods, establishing it as a valuable enhancement for diffusion models. Our code and project page are available at https://jegzheng.github.io/LEGODiffusion.

It is desirable for an agent to be able to solve a rich variety of problems that can be specified through language in the same environment. A popular approach towards obtaining such agents is to reuse skills learned in prior tasks to generalise compositionally to new ones. However, this is a challenging problem due to the curse of dimensionality induced by the combinatorially large number of ways high-level goals can be combined both logically and temporally in language. To address this problem, we propose a framework where an agent first learns a sufficient set of skill primitives to achieve all high-level goals in its environment. The agent can then flexibly compose them both logically and temporally to provably achieve temporal logic specifications in any regular language, such as regular fragments of linear temporal logic. This provides the agent with the ability to map from complex temporal logic task specifications to near-optimal behaviours zero-shot. We demonstrate this experimentally in a tabular setting, as well as in a high-dimensional video game and continuous control environment. Finally, we also demonstrate that the performance of skill machines can be improved with regular off-policy reinforcement learning algorithms when optimal behaviours are desired.

We describe a framework for using natural language to design state abstractions for imitation learning. Generalizable policy learning in high-dimensional observation spaces is facilitated by well-designed state representations, which can surface important features of an environment and hide irrelevant ones. These state representations are typically manually specified, or derived from other labor-intensive labeling procedures. Our method, LGA (\textit{language-guided abstraction}), uses a combination of natural language supervision and background knowledge from language models (LMs) to automatically build state representations tailored to unseen tasks. In LGA, a user first provides a (possibly incomplete) description of a target task in natural language; next, a pre-trained LM translates this task description into a state abstraction function that masks out irrelevant features; finally, an imitation policy is trained using a small number of demonstrations and LGA-generated abstract states. Experiments on simulated robotic tasks show that LGA yields state abstractions similar to those designed by humans, but in a fraction of the time, and that these abstractions improve generalization and robustness in the presence of spurious correlations and ambiguous specifications. We illustrate the utility of the learned abstractions on mobile manipulation tasks with a Spot robot.

Newborn brains rapidly learn to solve challenging object recognition tasks, including segmenting objects from backgrounds and recognizing objects across novel backgrounds and viewpoints. Conversely, modern machine-learning (ML) algorithms are "data hungry," requiring more training data than brains to reach similar performance levels. How do we close this learning gap between brains and machines? Here we introduce a new benchmark—a Newborn Embodied Turing Test (NETT) for object segmentation—in which newborn animals and machines are raised in the same environments and tested with the same tasks, permitting direct comparison of their learning abilities. First, we raised newborn chicks in controlled environments containing a single object rotating on a single background, then tested their ability to recognize that object across new backgrounds and viewpoints. Second, we performed “digital twin” experiments in which we reared and tested artificial chicks in virtual environments that mimicked the rearing and testing conditions of the biological chicks. We inserted a variety of ML “brains” into the artificial chicks and measured whether those algorithms learned common object recognition behavior as biological chicks. All biological chicks solved this one-shot object segmentation task, successfully learning background-invariant object representations that generalized across new backgrounds and viewpoints. In contrast, none of the artificial chicks solved this object segmentation task, instead learning background-dependent representations that failed to generalize across new backgrounds and viewpoints. This digital twin design exposes core limitations in current ML algorithms in achieving brain-like object perception. Our NETT is publicly available for comparing ML algorithms with newborn chicks. Ultimately, we anticipate that NETT benchmarks will allow researchers to build embodied AI systems that learn as efficiently and robustly as newborn brains.

Normalization layers are ubiquitous in deep learning, greatly accelerating optimization. However, they also introduce many unexpected phenomena during training, for example, the Fast Equilibrium conjecture proposed by (Li et al.,2020), which states that the scale-invariant normalized network, when trained by SGD with $\eta$ learning rate and $\lambda$ weight decay, mixes to an equilibrium in $\tilde{O}(1/\eta\lambda)$ steps, as opposed to classical $e^{O(\eta^{-1})}$ mixing time. Recent works by Wang & Wang (2022); Li et al. (2022c) proved this conjecture under different sets of assumptions. This paper aims to answer the fast equilibrium conjecture in full generality by removing the non-generic assumptions of Wang & Wang (2022); Li et al. (2022c) that the minima are isolated, that the region near minima forms a unique basin, and that the set of minima is an analytic set. Our main technical contribution is to show that with probability close to 1, in exponential time trajectories will not escape the attracting basin containing its initial position.

Some reinforcement learning (RL) algorithms have the capability of recombining together pieces of previously seen experience to solve a task never seen before during training. This oft-sought property is one of the few ways in which dynamic programming based RL algorithms are considered different from supervised learning (SL) based RL algorithms. Yet, recent RL methods based on off-the-shelf SL algorithms achieve excellent results without an explicit mechanism for stitching; it remains unclear whether those methods forgo this important stitching property. This paper studies this question in the setting of goal-reaching problems. We show that the desirable stitching property corresponds to a form of generalization: after training on a distribution of (state, goal) pairs, one would like to evaluate on (state, goal) pairs not seen together in the training data. Our analysis shows that this sort of generalization is different from i.i.d. generalization. This connection between stitching and generalization reveals why we should not expect existing RL methods based on SL to perform stitching, even in the limit of large datasets and models. We experimentally validate this result on carefully constructed datasets. This connection suggests a simple remedy, the same remedy for improving generalization in supervised learning: data augmentation. We propose a naive temporal data augmentation approach and demonstrate that adding it to RL methods based on SL enables them to successfully stitch together experience, so that they succeed in navigating between states and goals unseen together during training.

Protein complex formation, a pivotal challenge in contemporary biology, has recently gained interest from the machine learning community, particularly concerning protein-ligand docking tasks. In this paper, we delve into the equally crucial but comparatively under-investigated domain of protein-protein docking. Specifically, we propose a geometric deep learning framework, termed EBMDock, which employs statistical potential as its energy function. This approach produces a probability distribution over docking poses, such that the identified docking pose aligns with a minimum point in the energy landscape. We employ a differential algorithm grounded in Langevin dynamics to efficiently sample from the docking pose distribution. Additionally, we incorporate energy-based training using contrastive divergence, enhancing both performance and stability. Empirical results demonstrate that our approach achieves superior performance on two benchmark datasets DIPS and DB5.5. Furthermore, the results suggest EBMDock can serve as an orthogonal enhancement to existing methods.

In contrast to classical reinforcement learning, distributional RL algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average $1$-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

Transformers have gained widespread usage in multivariate time series (MTS) forecasting, delivering impressive performance. Nonetheless, these existing transformer-based methods often neglect an essential aspect: the incorporation of uncertainty into the predicted series, which holds significant value in decision-making. In this paper, we introduce a Transformer-Modulated Diffusion Model (TMDM), uniting conditional diffusion generative process with transformers into a unified framework to enable precise distribution forecasting for MTS. TMDM harnesses the power of transformers to extract essential insights from historical time series data. This information is then utilized as prior knowledge, capturing covariate-dependence in both the forward and reverse processes within the diffusion model. Furthermore, we seamlessly integrate well-designed transformer-based forecasting methods into TMDM to enhance its overall performance. Additionally, we introduce two novel metrics for evaluating uncertainty estimation performance. Through extensive experiments on six datasets using four evaluation metrics, we establish the effectiveness of TMDM in probabilistic MTS forecasting.

In this paper, we investigate a problem of *actively* learning threshold in latent space, where the *unknown* reward $g(\gamma, v)$ depends on the proposed threshold $\gamma$ and latent value $v$ and it can be $only$ achieved if the threshold is lower than or equal to the *unknown* latent value. This problem has broad applications in practical scenarios, e.g., reserve price optimization in online auctions, online task assignments in crowdsourcing, setting recruiting bars in hiring, etc. We first characterize the query complexity of learning a threshold with the expected reward at most $\epsilon$ smaller than the optimum and prove that the number of queries needed can be infinitely large even when $g(\gamma, v)$ is monotone with respect to both $\gamma$ and $v$. On the positive side, we provide a tight query complexity $\tilde{\Theta}(1/\epsilon^3)$ when $g$ is monotone and the CDF of value distribution is Lipschitz. Moreover, we show a tight $\tilde{\Theta}(1/\epsilon^3)$ query complexity can be achieved as long as $g$ satisfies one-sided Lipschitzness, which provides a complete characterization for this problem. Finally, we extend this model to an online learning setting and demonstrate a tight $\Theta(T^{2/3})$ regret bound using continuous-arm bandit techniques and the aforementioned query complexity results.

Graph Neural Networks (GNNs) are powerful representation learning tools that have achieved remarkable performance in various downstream tasks. However, there are still open questions regarding their ability to count and list substructures, which play a crucial role in biological and social networks. In this work, we fill this gap and characterize the representation {and generalization} power of GNNs in terms of their ability to produce powerful representations that count substructures. In particular, we study the message-passing operations of GNNs with random node input in a novel fashion, and show how they can produce equivariant representations that are associated with high-order statistical moments. Using these representations, we prove that GNNs can learn how to count cycles, {cliques}, quasi-cliques, and the number of connected components in a graph. We also provide new insights into the generalization capacity of GNNs. Our analysis is constructive and enables the design of a generic GNN architecture that shows remarkable performance in four distinct tasks: cycle detection, cycle counting, graph classification, and molecular property prediction.

Recent research has highlighted the potential of large language models (LLMs) to improve their problem-solving capabilities with the aid of suitable external tools. In our work, we further advance this concept by introducing a closed- loop framework, referred to as LLMs A s Tool Makers (LATM), where LLMs create their own reusable tools for problem-solving. Our approach consists of two phases: 1) tool making: an LLM acts as the tool maker that crafts tools for a set of tasks, where a tool is implemented as a Python utility function. 2) tool using: another LLM acts as the tool user, which applies the tool built by the tool maker for problem-solving. The tool user can be either the same or a different LLM from the tool maker. On the problem-solving server side, tool-making enables continual tool generation and caching as new requests emerge. This framework enables subsequent requests to access cached tools via their corresponding APIs, enhancing the efficiency of task resolution. Beyond enabling LLMs to create their own tools, our framework also uncovers intriguing opportunities to optimize the serving cost of LLMs: Recognizing that tool-making requires more sophisticated capabilities, we assign this task to a powerful, albeit resource-intensive, model. Conversely, the simpler tool-using phase is delegated to a lightweight model. This strategic division of labor allows the once-off cost of tool-making to be spread over multiple instances of tool-using, significantly reducing average costs while maintaining strong performance. Furthermore, our method offers a functional cache through the caching and reuse of tools, which stores the functionality of a class of requests instead of the natural language responses from LLMs, thus extending the applicability of the conventional cache mechanism. We evaluate our approach across various complex reasoning tasks, including Big-Bench tasks. With GPT-4 as the tool maker and GPT-3.5 as the tool user, LATM demonstrates performance equivalent to using GPT-4 for both roles, but with a significantly reduced inference cost.