OpenRaiser/Intern-Atlas huggingface dataset:
Test-time Adaptation for Regression by Subspace Alignment
Venue: Conference ICLR 2025
Year: 2025

This paper investigates test-time adaptation (TTA) for regression, where a regression model pre-trained in a source domain is adapted to an unknown target distribution with unlabeled target data. Although regression is one of the fundamental tasks in machine learning, most of the existing TTA methods have classification-specific designs, which assume that models output class-categorical predictions, whereas regression models typically output only single scalar values. To enable TTA for regression, we adopt a feature alignment approach, which aligns the feature distributions between the source and target domains to mitigate the domain gap. However, we found that naive feature alignment employed in existing TTA methods for classification is ineffective or even worse for regression because the features are distributed in a small subspace and many of the raw feature dimensions have little significance to the output. For an effective feature alignment in TTA for regression, we propose Significant-subspace Alignment (SSA). SSA consists of two components: subspace detection and dimension weighting. Subspace detection finds the feature subspace that is representative and significant to the output. Then, the feature alignment is performed in the subspace during TTA. Meanwhile, dimension weighting raises the importance of the dimensions of the feature subspace that have greater significance to the output. We experimentally show that SSA outperforms various baselines on real-world datasets.
Group Distributionally Robust Dataset Distillation with Risk Minimization
Venue: Conference ICLR 2025
Year: 2025

Dataset distillation (DD) has emerged as a widely adopted technique for crafting a synthetic dataset that captures the essential information of a training dataset, facilitating the training of accurate neural models. Its applications span various domains, including transfer learning, federated learning, and neural architecture search. The most popular methods for constructing the synthetic data rely on matching the convergence properties of training the model with the synthetic dataset and the training dataset. However, using the empirical loss as the criterion must be thought of as auxiliary in the same sense that the training set is an approximate substitute for the population distribution, and the latter is the data of interest. Yet despite its popularity, an aspect that remains unexplored is the relationship of DD to its generalization, particularly across uncommon subgroups. That is, how can we ensure that a model trained on the synthetic dataset performs well when faced with samples from regions with low population density? Here, the representativeness and coverage of the dataset become salient over the guaranteed training error at inference. Drawing inspiration from distributionally robust optimization, we introduce an algorithm that combines clustering with the minimization of a risk measure on the loss to conduct DD. We provide a theoretical rationale for our approach and demonstrate its effective generalization and robustness across subgroups through numerical experiments. The source code is available at https://github.com/Mming11/RobustDatasetDistillation.
Vertical Federated Learning with Missing Features During Training and Inference
Venue: Conference ICLR 2025
Year: 2025

Vertical federated learning trains models from feature-partitioned datasets across multiple clients, who collaborate without sharing their local data. Standard approaches assume that all feature partitions are available during both training and inference. Yet, in practice, this assumption rarely holds, as for many samples only a subset of the clients observe their partition. However, not utilizing incomplete samples during training harms generalization, and not supporting them during inference limits the utility of the model. Moreover, if any client leaves the federation after training, its partition becomes unavailable, rendering the learned model unusable. Missing feature blocks are therefore a key challenge limiting the applicability of vertical federated learning in real-world scenarios. To address this, we propose LASER-VFL, a vertical federated learning method for efficient training and inference of split neural network-based models that is capable of handling arbitrary sets of partitions. Our approach is simple yet effective, relying on the sharing of model parameters and on task-sampling to train a family of predictors. We show that LASER-VFL achieves a $\mathcal{O}({1}/{\sqrt{T}})$ convergence rate for nonconvex objectives and, under the Polyak-Łojasiewicz inequality, it achieves linear convergence to a neighborhood of the optimum. Numerical experiments show improved performance of LASER-VFL over the baselines. Remarkably, this is the case even in the absence of missing features. For example, for CIFAR-100, we see an improvement in accuracy of $19.3\%$ when each of four feature blocks is observed with a probability of 0.5 and of $9.5\%$ when all features are observed. The code for this work is available at https://github.com/Valdeira/LASER-VFL.
Diffusion Models Are Real-Time Game Engines
Venue: Conference ICLR 2025
Year: 2025

We present GameNGen, the first game engine powered entirely by a neural model that also enables real-time interaction with a complex environment over long trajectories at high quality. When trained on the classic game DOOM, GameNGen extracts gameplay and uses it to generate a playable environment that can interactively simulate new trajectories. GameNGen runs at 20 frames per second on a single TPU and remains stable over extended multi-minute play sessions. Next frame prediction achieves a PSNR of 29.4, comparable to lossy JPEG compression. Human raters are only slightly better than random chance at distinguishing short clips of the game from clips of the simulation, even after 5 minutes of auto-regressive generation. GameNGen is trained in two phases: (1) an RL-agent learns to play the game and the training sessions are recorded, and (2) a diffusion model is trained to produce the next frame, conditioned on the sequence of past frames and actions. Conditioning augmentations help ensure stable auto-regressive generation over long trajectories, and decoder fine-tuning improves the fidelity of visual details and text.
Qinco2: Vector Compression and Search with Improved Implicit Neural Codebooks
Venue: Conference ICLR 2025
Year: 2025

Vector quantization is a fundamental technique for compression and large-scale nearest neighbor search. For high-accuracy operating points, multi-codebook quantization associates data vectors with one element from each of multiple codebooks. An example is residual quantization (RQ), which iteratively quantizes the residual error of previous steps. Dependencies between the different parts of the code are, however, ignored in RQ, which leads to suboptimal rate-distortion performance. QINCo recently addressed this inefficiency by using a neural network to determine the quantization codebook in RQ based on the vector reconstruction from previous steps. In this paper we introduce QINCo2 which extends and improves QINCo with (i) improved vector encoding using codeword pre-selection and beam-search, (ii) a fast approximate decoder leveraging codeword pairs to establish accurate short-lists for search, and (iii) an optimized training procedure and network architecture. We conduct experiments on four datasets to evaluate QINCo2 for vector compression and billion-scale nearest neighbor search. We obtain outstanding results in both settings, improving the state-of-the-art reconstruction MSE by 34% for 16-byte vector compression on BigANN, and search accuracy by 24% with 8-byte encodings on Deep1M.
Glauber Generative Model: Discrete Diffusion Models via Binary Classification
Venue: Conference ICLR 2025
Year: 2025

We introduce the Glauber Generative Model (GGM), a new class of discrete diffusion models, to obtain new samples from a distribution given samples from a discrete space. GGM deploys a discrete Markov chain called the heat bath dynamics (or the Glauber dynamics) to denoise a sequence of noisy tokens to a sample from a joint distribution of discrete tokens. Our novel conceptual framework provides an exact reduction of the task of learning the denoising Markov chain to solving a class of binary classification tasks. More specifically, the model learns to classify a given token in a noisy sequence as signal or noise. In contrast, prior works on discrete diffusion models either solve regression problems to learn importance ratios, or minimize loss functions given by variational approximations. We apply GGM to language modeling and image generation, where images are discretized using image tokenizers like VQGANs. We show that it outperforms existing discrete diffusion models in language generation, and demonstrates strong performance for image generation without using dataset-specific image tokenizers. We also show that our model is capable of performing well in zero-shot control settings like text and image infilling.
Causal Order: The Key to Leveraging Imperfect Experts in Causal Inference
Venue: Conference ICLR 2025
Year: 2025

Large Language Models (LLMs) have been used as experts to infer causal graphs, often by repeatedly applying a pairwise prompt that asks about the causal relationship of each variable pair. However, such experts, including human domain experts, cannot distinguish between direct and indirect effects given a pairwise prompt. Therefore, instead of the graph, we propose that causal order be used as a more stable output interface for utilizing expert knowledge. Even when querying a perfect expert with a pairwise prompt, we show that the inferred graph can have significant errors whereas the causal order is always correct. In practice, however, LLMs are imperfect experts and we find that pairwise prompts lead to multiple cycles. Hence, we propose the triplet method, a novel querying strategy that introduces an auxiliary variable for every variable pair and instructs the LLM to avoid cycles within this triplet. It then uses a voting-based ensemble method that results in higher accuracy and fewer cycles while ensuring cost efficiency. Across multiple real-world graphs, such a triplet-based method yields a more accurate order than the pairwise prompt, using both LLMs and human annotators. The triplet method enhances robustness by repeatedly querying an expert with different auxiliary variables, enabling smaller models like Phi-3 and Llama-3 8B Instruct to surpass GPT-4 with pairwise prompting. For practical usage, we show how the expert-provided causal order from the triplet method can be used to reduce error in downstream graph discovery and effect inference tasks.
Generalization through variance: how noise shapes inductive biases in diffusion models
Venue: Conference ICLR 2025
Year: 2025

How diffusion models generalize beyond their training set is not known, and is somewhat mysterious given two facts: the optimum of the denoising score matching (DSM) objective usually used to train diffusion models is the score function of the training distribution; and the networks usually used to learn the score function are expressive enough to learn this score to high accuracy. We claim that a certain feature of the DSM objective -- the fact that its target is not the training distribution's score, but a noisy quantity only equal to it in expectation -- strongly impacts whether and to what extent diffusion models generalize. In this paper, we develop a mathematical theory that partly explains this 'generalization through variance' phenomenon. Our theoretical analysis exploits a physics-inspired path integral approach to compute the distributions typically learned by a few paradigmatic under- and overparameterized diffusion models. We find that the distributions diffusion models effectively learn to sample from resemble their training distributions, but with 'gaps' filled in, and that this inductive bias is due to the covariance structure of the noisy target used during training. We also characterize how this inductive bias interacts with feature-related inductive biases.
Transformers Learn Low Sensitivity Functions: Investigations and Implications
Venue: Conference ICLR 2025
Year: 2025

Transformers achieve state-of-the-art accuracy and robustness across many tasks, but an understanding of their inductive biases and how those biases differ from other neural network architectures remains elusive. In this work, we identify the sensitivity of the model to token-wise random perturbations in the input as a unified metric which explains the inductive bias of transformers across different data modalities and distinguishes them from other architectures. We show that transformers have lower sensitivity than MLPs, CNNs, ConvMixers and LSTMs, across both vision and language tasks. We also show that this low-sensitivity bias has important implications: i) lower sensitivity correlates with improved robustness; it can also be used as an efficient intervention to further improve the robustness of transformers; ii) it corresponds to flatter minima in the loss landscape; and iii) it can serve as a progress measure for grokking. We support these findings with theoretical results showing (weak) spectral bias of transformers in the NTK regime, and improved robustness due to the lower sensitivity. The code is available at https://github.com/estija/sensitivity.
Fréchet Wavelet Distance: A Domain-Agnostic Metric for Image Generation
Venue: Conference ICLR 2025
Year: 2025

Modern metrics for generative learning like Fréchet Inception Distance (FID) and DINOv2-Fréchet Distance (FD-DINOv2) demonstrate impressive performance. However, they suffer from various shortcomings, like a bias towards specific generators and datasets. To address this problem, we propose the Fréchet Wavelet Distance (FWD) as a domain-agnostic metric based on the Wavelet Packet Transform ($W_p$). FWD provides a sight across a broad spectrum of frequencies in images with a high resolution, preserving both spatial and textural aspects. Specifically, we use $W_p$ to project generated and real images to the packet coefficient space. We then compute the Fréchet distance with the resultant coefficients to evaluate the quality of a generator. This metric is general-purpose and dataset-domain agnostic, as it does not rely on any pre-trained network, while being more interpretable due to its ability to compute Fréchet distance per packet, enhancing transparency. We conclude with an extensive evaluation of a wide variety of generators across various datasets that the proposed FWD can generalize and improve robustness to domain shifts and various corruptions compared to other metrics.
Robust Simulation-Based Inference under Missing Data via Neural Processes
Venue: Conference ICLR 2025
Year: 2025

Simulation-based inference (SBI) methods typically require fully observed data to infer parameters of models with intractable likelihood functions. However, datasets often contain missing values due to incomplete observations, data corruptions (common in astrophysics), or instrument limitations (e.g., in high-energy physics applications). In such scenarios, missing data must be imputed before applying any SBI method. We formalize the problem of missing data in SBI and demonstrate that naive imputation methods can introduce bias in the estimation of SBI posterior. We also introduce a novel amortized method that addresses this issue by jointly learning the imputation model and the inference network within a neural posterior estimation (NPE) framework. Extensive empirical results on SBI benchmarks show that our approach provides robust inference outcomes compared to standard baselines for varying levels of missing data. Moreover, we demonstrate the merits of our imputation model on two real-world bioactivity datasets (Adrenergic and Kinase assays). Code is available at https://github.com/Aalto-QuML/RISE.
Does Safety Training of LLMs Generalize to Semantically Related Natural Prompts?
Venue: Conference ICLR 2025
Year: 2025

Large Language Models (LLMs) are known to be susceptible to crafted adversarial attacks or jailbreaks that lead to the generation of objectionable content despite being aligned to human preferences using safety fine-tuning methods. While the large dimensionality of input token space makes it inevitable to find adversarial prompts that can jailbreak these models, we aim to evaluate whether safety fine-tuned LLMs are safe against natural prompts which are semantically related to toxic seed prompts that elicit safe responses after alignment. We surprisingly find that popular aligned LLMs such as GPT-4 can be compromised using naive prompts that are NOT even crafted with an objective of jailbreaking the model. Furthermore, we empirically show that given a seed prompt that elicits a toxic response from an unaligned model, one can systematically generate several semantically related natural prompts that can jailbreak aligned LLMs. Towards this, we propose a method of Response Guided Question Augmentation (ReG-QA) to evaluate the generalization of safety aligned LLMs to natural prompts, that first generates several toxic answers given a seed question using an unaligned LLM (Q to A), and further leverages an LLM to generate questions that are likely to produce these answers (A to Q). We interestingly find that safety fine-tuned LLMs such as GPT-4o are vulnerable to producing natural jailbreak questions from unsafe content (without denial) and can thus be used for the latter (A to Q) step. We obtain attack success rates that are comparable to/ better than leading adversarial attack methods on the JailbreakBench leaderboard, while being significantly more stable against defenses such as Smooth-LLM and Synonym Substitution, which are effective against existing all attacks on the leaderboard.
Neural Dueling Bandits: Preference-Based Optimization with Human Feedback
Venue: Conference ICLR 2025
Year: 2025

Contextual dueling bandit is used to model the bandit problems, where a learner's goal is to find the best arm for a given context using observed noisy human preference feedback over the selected arms for the past contexts. However, existing algorithms assume the reward function is linear, which can be complex and non-linear in many real-life applications like online recommendations or ranking web search results. To overcome this challenge, we use a neural network to estimate the reward function using preference feedback for the previously selected arms. We propose upper confidence bound- and Thompson sampling-based algorithms with sub-linear regret guarantees that efficiently select arms in each round. We also extend our theoretical results to contextual bandit problems with binary feedback, which is in itself a non-trivial contribution. Experimental results on the problem instances derived from synthetic datasets corroborate our theoretical results.
Unsupervised Meta-Learning via In-Context Learning
Venue: Conference ICLR 2025
Year: 2025

Unsupervised meta-learning aims to learn feature representations from unsupervised datasets that can transfer to downstream tasks with limited labeled data. In this paper, we propose a novel approach to unsupervised meta-learning that leverages the generalization abilities of in-context learning observed in transformer architectures. Our method reframes meta-learning as a sequence modeling problem, enabling the transformer encoder to learn task context from support images and utilize it to predict query images. At the core of our approach lies the creation of diverse tasks generated using a combination of data augmentations and a mixing strategy that challenges the model during training while fostering generalization to unseen tasks at test time. Experimental results on benchmark datasets showcase the superiority of our approach over existing unsupervised meta-learning baselines, establishing it as the new state-of-the-art. Remarkably, our method achieves competitive results with supervised and self-supervised approaches, underscoring its efficacy in leveraging generalization over memorization.
Adaptive Q-Network: On-the-fly Target Selection for Deep Reinforcement Learning
Venue: Conference ICLR 2025
Year: 2025

Deep Reinforcement Learning (RL) is well known for being highly sensitive to hyperparameters, requiring practitioners substantial efforts to optimize them for the problem at hand. This also limits the applicability of RL in real-world scenarios. In recent years, the field of automated Reinforcement Learning (AutoRL) has grown in popularity by trying to address this issue. However, these approaches typically hinge on additional samples to select well-performing hyperparameters, hindering sample-efficiency and practicality. Furthermore, most AutoRL methods are heavily based on already existing AutoML methods, which were originally developed neglecting the additional challenges inherent to RL due to its non-stationarities. In this work, we propose a new approach for AutoRL, called Adaptive $Q$-Network (AdaQN), that is tailored to RL to take into account the non-stationarity of the optimization procedure without requiring additional samples. AdaQN learns several $Q$-functions, each one trained with different hyperparameters, which are updated online using the $Q$-function with the smallest approximation error as a shared target. Our selection scheme simultaneously handles different hyperparameters while coping with the non-stationarity induced by the RL optimization procedure and being orthogonal to any critic-based RL algorithm. We demonstrate that AdaQN is theoretically sound and empirically validate it in MuJoCo control problems and Atari $2600$ games, showing benefits in sample-efficiency, overall performance, robustness to stochasticity and training stability.
Demystifying the Token Dynamics of Deep Selective State Space Models
Venue: Conference ICLR 2025
Year: 2025

Selective state space models (SSM), such as Mamba, have gained prominence for their effectiveness in modeling sequential data. Despite their outstanding empirical performance, a comprehensive theoretical understanding of deep selective SSM remains elusive, hindering their further development and adoption for applications that need high fidelity. In this paper, we investigate the dynamical properties of tokens in a pre-trained Mamba model. In particular, we derive the dynamical system governing the continuous-time limit of the Mamba model and characterize the asymptotic behavior of its solutions. In the one-dimensional case, we prove that only one of the following two scenarios happens: either all tokens converge to zero, or all tokens diverge to infinity. We provide criteria based on model parameters to determine when each scenario occurs. For the convergent scenario, we empirically verify that this scenario negatively impacts the model's performance. For the divergent scenario, we prove that different tokens will diverge to infinity at different rates, thereby contributing unequally to the updates during model training. Based on these investigations, we propose two refinements for the model: excluding the convergent scenario and reordering tokens based on their importance scores, both aimed at improving practical performance. Our experimental results validate these refinements, offering insights into enhancing Mamba's effectiveness in real-world applications.