OpenRaiser/Intern-Atlas huggingface dataset:
Fast unsupervised ground metric learning with tree-Wasserstein distance
Venue: Conference ICLR 2025
Year: 2025

The performance of unsupervised methods such as clustering depends on the choice of distance metric between features, or ground metric. Commonly, ground metrics are decided with heuristics or learned via supervised algorithms. However, since many interesting datasets are unlabelled, unsupervised ground metric learning approaches have been introduced. One promising option employs Wasserstein singular vectors (WSVs), which emerge when computing optimal transport distances between features and samples simultaneously. WSVs are effective, but can be prohibitively computationally expensive in some applications: $\mathcal{O}(n^2m^2(n \log(n) + m \log(m))$ for $n$ samples and $m$ features. In this work, we propose to augment the WSV method by embedding samples and features on trees, on which we compute the tree-Wasserstein distance (TWD). We demonstrate theoretically and empirically that the algorithm converges to a better approximation of the standard WSV approach than the best known alternatives, and does so with $\mathcal{O}(n^3+m^3+mn)$ complexity. In addition, we prove that the initial tree structure can be chosen flexibly, since tree geometry does not constrain the richness of the approximation up to the number of edge weights. This proof suggests a fast and recursive algorithm for computing the tree parameter basis set, which we find crucial to realising the efficiency gains at scale. Finally, we employ the tree-WSV algorithm to several single-cell RNA sequencing genomics datasets, demonstrating its scalability and utility for unsupervised cell-type clustering problems. These results poise unsupervised ground metric learning with TWD as a low-rank approximation of WSV with the potential for widespread application.
Learning Successor Features with Distributed Hebbian Temporal Memory
Venue: Conference ICLR 2025
Year: 2025

This paper presents a novel approach to address the challenge of online sequence learning for decision making under uncertainty in non-stationary, partially observable environments. The proposed algorithm, Distributed Hebbian Temporal Memory (DHTM), is based on the factor graph formalism and a multi-component neuron model. DHTM aims to capture sequential data relationships and make cumulative predictions about future observations, forming Successor Features (SFs). Inspired by neurophysiological models of the neocortex, the algorithm uses distributed representations, sparse transition matrices, and local Hebbian-like learning rules to overcome the instability and slow learning of traditional temporal memory algorithms such as RNN and HMM. Experimental results show that DHTM outperforms LSTM, RWKV and a biologically inspired HMM-like algorithm, CSCG, on non-stationary data sets. Our results suggest that DHTM is a promising approach to address the challenges of online sequence learning and planning in dynamic environments.
Learning the Optimal Stopping for Early Classification within Finite Horizons via Sequential Probability Ratio Test
Venue: Conference ICLR 2025
Year: 2025

Time-sensitive machine learning benefits from Sequential Probability Ratio Test (SPRT), which provides an optimal stopping time for early classification of time series. However, in finite horizon scenarios, where input lengths are finite, determining the optimal stopping rule becomes computationally intensive due to the need for backward induction, limiting practical applicability. We thus introduce FIRMBOUND, an SPRT-based framework that efficiently estimates the solution to backward induction from training data, bridging the gap between optimal stopping theory and real-world deployment. It employs density ratio estimation and convex function learning to provide statistically consistent estimators for sufficient statistic and conditional expectation, both essential for solving backward induction; consequently, FIRMBOUND minimizes Bayes risk to reach optimality. Additionally, we present a faster alternative using Gaussian process regression, which significantly reduces training time while retaining low deployment overhead, albeit with potential compromise in statistical consistency. Experiments across independent and identically distributed (i.i.d.), non-i.i.d., binary, multiclass, synthetic, and real-world datasets show that FIRMBOUND achieves optimalities in the sense of Bayes risk and speed-accuracy tradeoff. Furthermore, it advances the tradeoff boundary toward optimality when possible and reduces decision-time variance, ensuring reliable decision-making. Code is publicly available at https://github.com/Akinori-F-Ebihara/FIRMBOUND
Adversaries With Incentives: A Strategic Alternative to Adversarial Robustness
Venue: Conference ICLR 2025
Year: 2025

Adversarial training aims to defend against adversaries: malicious opponents whose sole aim is to harm predictive performance in any way possible. This presents a rather harsh perspective, which we assert results in unnecessarily conservative training. As an alternative, we propose to model opponents as simply pursuing their own goals--rather than working directly against the classifier. Employing tools from strategic modeling, our approach enables knowledge or beliefs regarding the opponent's possible incentives to be used as inductive bias for learning. Accordingly, our method of strategic training is designed to defend against all opponents within an 'incentive uncertainty set'. This resorts to adversarial learning when the set is maximal, but offers potential gains when the set can be appropriately reduced. We conduct a series of experiments that show how even mild knowledge regarding the opponent's incentives can be useful, and that the degree of potential gains depends on how these incentives relate to the structure of the learning task.
Do as I do (Safely): Mitigating Task-Specific Fine-tuning Risks in Large Language Models
Venue: Conference ICLR 2025
Year: 2025

Recent research shows that fine-tuning on benign instruction-following data can inadvertently undo the safety alignment process and increase a model's propensity to comply with harmful queries. While instruction-following fine-tuning is important, task-specific fine-tuning - where models are trained on datasets with clear ground truth answers (e.g., multiple choice questions) - can enhance model performance on specialized downstream tasks. Understanding and mitigating safety risks in the task-specific setting remains distinct from the instruction-following context due to structural differences in the data. Our work demonstrates how malicious actors can subtly manipulate the structure of almost any task-specific dataset to foster significantly more dangerous model behaviors, while maintaining an appearance of innocuity and reasonable downstream task performance. To address this issue, we propose a novel mitigation strategy that mixes in safety data which mimics the task format and prompting style of the user data, showing this is significantly more effective and efficient than existing baselines at re-establishing safety alignment while maintaining similar task performance.
Topological Blindspots: Understanding and Extending Topological Deep Learning Through the Lens of Expressivity
Venue: Conference ICLR 2025
Year: 2025

Topological deep learning (TDL) is a rapidly growing field that seeks to leverage topological structure in data and facilitate learning from data supported on topological objects, ranging from molecules to 3D shapes. Most TDL architectures can be unified under the framework of higher-order message-passing (HOMP), which generalizes graph message-passing to higher-order domains. In the first part of the paper, we explore HOMP's expressive power from a topological perspective, demonstrating the framework's inability to capture fundamental topological and metric invariants such as diameter, orientability, planarity, and homology. In addition, we demonstrate HOMP's limitations in fully leveraging lifting and pooling methods on graphs. To the best of our knowledge, this is the first work to study the expressivity of TDL from a \emph{topological} perspective. In the second part of the paper, we develop two new classes of architectures -- multi-cellular networks (MCN) and scalable MCN (SMCN) -- which draw inspiration from expressive GNNs. MCN can reach full expressivity, but scaling it to large data objects can be computationally expansive. Designed as a more scalable alternative, SMCN still mitigates many of HOMP's expressivity limitations. Finally, we create new benchmarks for evaluating models based on their ability to learn topological properties of complexes. We then evaluate SMCN on these benchmarks and on real-world graph datasets, demonstrating improvements over both HOMP baselines and expressive graph methods, highlighting the value of expressively leveraging topological information. Code and data are available at https://github.com/yoavgelberg/SMCN.
Beyond correlation: The impact of human uncertainty in measuring the effectiveness of automatic evaluation and LLM-as-a-judge
Venue: Conference ICLR 2025
Year: 2025

The effectiveness of automatic evaluation of generative models is typically measured by comparing the labels generated via automation with labels by humans using correlation metrics. However, metrics like Krippendorff's $α$ and Randolph's $κ$ were originally designed to measure the reliability of human labeling, thus make assumptions about typical human labeling behavior, and these assumptions may not be applicable to machine generated labels. In this paper, we show how *relying on a single aggregate correlation score* can obscure fundamental differences between human labels and those from automatic evaluation, including LLM-as-a-Judge. Specifically, we demonstrate that when the proportion of samples with variation or uncertainty in human assigned labels is relatively high, machine labels (generated by automatic evaluation methods) may superficially appear to have similar or better correlation with the human majority label compared to the human-to-human (HH) correlation. This can create the illusion that labels from automatic evaluation approximates the human majority label. However, as the proportion of samples with consistent human labels increases, the correlation between machine and human labels fall well below HH correlation. Based on these findings, we first propose stratifying data by human label uncertainty to provide a more robust analysis of automatic evaluation performance. Second, recognizing that uncertainty and variation are inherent in perception-based human evaluations, such as those involving attitudes or preferences, we introduce a new metric - binned Jensen-Shannon Divergence for perception for such scenarios to better measure the effectiveness of automatic evaluations. We present visualization techniques -- perception charts, to contextualize correlation measures appropriately. We have open-sourced at https://github.com/amazon-science/BeyondCorrelation.
First-Person Fairness in Chatbots
Venue: Conference ICLR 2025
Year: 2025

Evaluating chatbot fairness is crucial given their rapid proliferation, yet typical chatbot tasks (e.g., resume writing, entertainment) diverge from the institutional decision-making tasks (e.g., resume screening) which have traditionally been central to discussion of algorithmic fairness. The open-ended nature and diverse use-cases of chatbots necessitate novel methods for bias assessment. This paper addresses these challenges by introducing a scalable counterfactual approach to evaluate "first-person fairness," meaning fairness toward chatbot users based on demographic characteristics. Our method employs a Language Model as a Research Assistant (LMRA) to yield quantitative measures of harmful stereotypes and qualitative analyses of demographic differences in chatbot responses. We apply this approach to assess biases in six of our language models across millions of interactions, covering sixty-six tasks in nine domains and spanning two genders and four races. Independent human annotations corroborate the LMRA-generated bias evaluations. This study represents the first large-scale fairness evaluation based on real-world chat data. We highlight that post-training reinforcement learning techniques significantly mitigate these biases. This evaluation provides a practical methodology for ongoing bias monitoring and mitigation.
SysCaps: Language Interfaces for Simulation Surrogates of Complex Systems
Venue: Conference ICLR 2025
Year: 2025

Surrogate models are used to predict the behavior of complex energy systems that are too expensive to simulate with traditional numerical methods. Our work introduces the use of language descriptions, which we call ``system captions'' or SysCaps, to interface with such surrogates. We argue that interacting with surrogates through text, particularly natural language, makes these models more accessible for both experts and non-experts. We introduce a lightweight multimodal text and timeseries regression model and a training pipeline that uses large language models (LLMs) to synthesize high-quality captions from simulation metadata. Our experiments on two real-world simulators of buildings and wind farms show that our SysCaps-augmented surrogates have better accuracy on held-out systems than traditional methods while enjoying new generalization abilities, such as handling semantically related descriptions of the same test system. Additional experiments also highlight the potential of SysCaps to unlock language-driven design space exploration and to regularize training through prompt augmentation.
Towards Certification of Uncertainty Calibration under Adversarial Attacks
Venue: Conference ICLR 2025
Year: 2025

Since neural classifiers are known to be sensitive to adversarial perturbations that alter their accuracy, \textit{certification methods} have been developed to provide provable guarantees on the insensitivity of their predictions to such perturbations. Furthermore, in safety-critical applications, the frequentist interpretation of the confidence of a classifier (also known as model calibration) can be of utmost importance. This property can be measured via the Brier score or the expected calibration error. We show that attacks can significantly harm calibration, and thus propose certified calibration as worst-case bounds on calibration under adversarial perturbations. Specifically, we produce analytic bounds for the Brier score and approximate bounds via the solution of a mixed-integer program on the expected calibration error. Finally, we propose novel calibration attacks and demonstrate how they can improve model calibration through \textit{adversarial calibration training}.
MMTEB: Massive Multilingual Text Embedding Benchmark
Venue: Conference ICLR 2025
Year: 2025

Text embeddings are typically evaluated on a limited set of tasks, which are constrained by language, domain, and task diversity. To address these limitations and provide a more comprehensive evaluation, we introduce the Massive Multilingual Text Embedding Benchmark (MMTEB) - a large-scale, community-driven expansion of MTEB, covering over 500 quality-controlled evaluation tasks across 250+ languages. MMTEB includes a diverse set of challenging, novel tasks such as instruction following, long-document retrieval, and code retrieval, representing the largest multilingual collection of evaluation tasks for embedding models to date. Using this collection, we develop several highly multilingual benchmarks, which we use to evaluate a representative set of models. We find that while large language models (LLMs) with billions of parameters can achieve state-of-the-art performance on certain language subsets and task categories, the best-performing publicly available model is multilingual-e5-large-instruct with only 560 million parameters. To facilitate accessibility and reduce computational cost, we introduce a novel downsampling method based on inter-task correlation, ensuring a diverse selection while preserving relative model rankings. Furthermore, we optimize tasks such as retrieval by sampling hard negatives, creating smaller but effective splits. These optimizations allow us to introduce benchmarks that drastically reduce computational demands. For instance, our newly introduced zero-shot English benchmark maintains a ranking order similar to the full-scale version but at a fraction of the computational cost.
Not All Language Model Features Are One-Dimensionally Linear
Venue: Conference ICLR 2025
Year: 2025

Recent work has proposed that language models perform computation by manipulating one-dimensional representations of concepts ("features") in activation space. In contrast, we explore whether some language model representations may be inherently multi-dimensional. We begin by developing a rigorous definition of irreducible multi-dimensional features based on whether they can be decomposed into either independent or non-co-occurring lower-dimensional features. Motivated by these definitions, we design a scalable method that uses sparse autoencoders to automatically find multi-dimensional features in GPT-2 and Mistral 7B. These auto-discovered features include strikingly interpretable examples, e.g. circular features representing days of the week and months of the year. We identify tasks where these exact circles are used to solve computational problems involving modular arithmetic in days of the week and months of the year. Next, we provide evidence that these circular features are indeed the fundamental unit of computation in these tasks with intervention experiments on Mistral 7B and Llama 3 8B, and we examine the continuity of the days of the week feature in Mistral 7B. Overall, our work argues that understanding multi-dimensional features is necessary to mechanistically decompose some model behaviors.
InstaSHAP: Interpretable Additive Models Explain Shapley Values Instantly
Venue: Conference ICLR 2025
Year: 2025

In recent years, the Shapley value and SHAP explanations have emerged as one of the most dominant paradigms for providing post-hoc explanations of black-box models. Despite their well-founded theoretical properties, many recent works have focused on the limitations in both their computational efficiency and their representation power. The underlying connection with additive models, however, is left critically under-emphasized in the current literature. In this work, we find that a variational perspective linking GAM models and SHAP explanations is able to provide deep insights into nearly all recent developments. In light of this connection, we borrow in the other direction to develop a new method to train interpretable GAM models which are automatically purified to compute the Shapley value in a single forward pass. Finally, we provide theoretical results showing the limited representation power of GAM models is the same Achilles' heel existing in SHAP and discuss the implications for SHAP's modern usage in CV and NLP.
STAR: Stability-Inducing Weight Perturbation for Continual Learning
Venue: Conference ICLR 2025
Year: 2025

Humans can naturally learn new and varying tasks in a sequential manner. Continual learning is a class of learning algorithms that updates its learned model as it sees new data (on potentially new tasks) in a sequence. A key challenge in continual learning is that as the model is updated to learn new tasks, it becomes susceptible to catastrophic forgetting, where knowledge of previously learned tasks is lost. A popular approach to mitigate forgetting during continual learning is to maintain a small buffer of previously-seen samples and to replay them during training. However, this approach is limited by the small buffer size, and while forgetting is reduced, it is still present. In this paper, we propose a novel loss function, STAR, that exploits the worst-case parameter perturbation that reduces the KL-divergence of model predictions with that of its local parameter neighborhood to promote stability and alleviate forgetting. STAR can be combined with almost any existing rehearsal-based method as a plug-and-play component. We empirically show that STAR consistently improves the performance of existing methods by up to 15% across varying baselines and achieves superior or competitive accuracy to that of state-of-the-art methods aimed at improving rehearsal-based continual learning.
ACC-Collab: An Actor-Critic Approach to Multi-Agent LLM Collaboration
Venue: Conference ICLR 2025
Year: 2025

Large language models (LLMs) have demonstrated a remarkable ability to serve as general-purpose tools for various language-based tasks. Recent works have demonstrated that the efficacy of such models can be improved through iterative dialog between multiple models. While these paradigms show promise in improving model efficacy, most works in this area treat collaboration as an emergent behavior, rather than a learned behavior. In doing so, current multi-agent frameworks rely on collaborative behaviors to have been sufficiently trained into off-the-shelf models. To address this limitation, we propose ACC-Collab, an Actor-Critic based learning framework to produce a two-agent team (an actor-agent and a critic-agent) specialized in collaboration. We demonstrate that ACC-Collab outperforms SotA multi-agent techniques on a wide array of benchmarks.
Accelerated training through iterative gradient propagation along the residual path
Venue: Conference ICLR 2025
Year: 2025

Despite being the cornerstone of deep learning, backpropagation is criticized for its inherent sequentiality, which can limit the scalability of very deep models. Such models faced convergence issues due to vanishing gradient, later resolved using residual connections. Variants of these are now widely used in modern architecture. However, the computational cost of backpropagation remains a major burden, accounting for most of the training time. Taking advantage of residual-like architectural designs, we introduce Highway backpropagation, a parallelizable iterative algorithm that approximates backpropagation, by alternatively i) accumulating the gradient estimates along the residual path, and ii) backpropagating them through every layer in parallel. This algorithm is naturally derived from a decomposition of the gradient as the sum of gradients flowing through all paths and is adaptable to a diverse set of common architectures, ranging from ResNets and Transformers to recurrent neural networks. Through an extensive empirical study on a large selection of tasks and models, we evaluate Highway-BP and show that major speedups can be achieved with minimal performance degradation.
CAX: Cellular Automata Accelerated in JAX
Venue: Conference ICLR 2025
Year: 2025

Cellular automata have become a cornerstone for investigating emergence and self-organization across diverse scientific disciplines. However, the absence of a hardware-accelerated cellular automata library limits the exploration of new research directions, hinders collaboration, and impedes reproducibility. In this work, we introduce CAX (Cellular Automata Accelerated in JAX), a high-performance and flexible open-source library designed to accelerate cellular automata research. CAX delivers cutting-edge performance through hardware acceleration while maintaining flexibility through its modular architecture, intuitive API, and support for both discrete and continuous cellular automata in arbitrary dimensions. We demonstrate CAX's performance and flexibility through a wide range of benchmarks and applications. From classic models like elementary cellular automata and Conway's Game of Life to advanced applications such as growing neural cellular automata and self-classifying MNIST digits, CAX speeds up simulations up to 2,000 times faster. Furthermore, we demonstrate CAX's potential to accelerate research by presenting a collection of three novel cellular automata experiments, each implemented in just a few lines of code thanks to the library's modular architecture. Notably, we show that a simple one-dimensional cellular automaton can outperform GPT-4 on the 1D-ARC challenge.