ICLR 2025 论文列表

Equivariance encodes known symmetries into neural networks, often enhancing generalization. However, equivariant networks cannot *break* symmetries: the output of an equivariant network must, by definition, have at least the same self-symmetries as its input. This poses an important problem, both (1) for prediction tasks on domains where self-symmetries are common, and (2) for generative models, which must break symmetries in order to reconstruct from highly symmetric latent spaces. This fundamental limitation can in fact be addressed by considering *equivariant conditional distributions*, instead of equivariant functions. We therefore present novel theoretical results that establish necessary and sufficient conditions for representing such distributions. Concretely, this representation provides a practical framework for breaking symmetries in any equivariant network via randomized canonicalization. Our method, SymPE (Symmetry-breaking Positional Encodings), admits a simple interpretation in terms of positional encodings. This approach expands the representational power of equivariant networks while retaining the inductive bias of symmetry, which we justify through generalization bounds. Experimental results demonstrate that SymPE significantly improves performance of group-equivariant and graph neural networks across diffusion models for graphs, graph autoencoders, and lattice spin system modeling.

Bayesian Optimization (BO) has been recognized for its effectiveness in optimizing expensive and complex objective functions. Recent advancements in Latent Bayesian Optimization (LBO) have shown promise by integrating generative models such as variational autoencoders (VAEs) to manage the complexity of high-dimensional and structured data spaces. However, existing LBO approaches often suffer from the value discrepancy problem, which arises from the reconstruction gap between input and latent spaces. This value discrepancy problem propagates errors throughout the optimization process, leading to suboptimal outcomes. To address this issue, we propose a Normalizing Flow-based Bayesian Optimization (NF-BO), which utilizes normalizing flow as a generative model to establish one-to-one encoding function from the input space to the latent space, along with its left-inverse decoding function, eliminating the reconstruction gap. Specifically, we introduce SeqFlow, an autoregressive normalizing flow for sequence data. In addition, we develop a new candidate sampling strategy that dynamically adjusts the exploration probability for each token based on its importance. Through extensive experiments, our NF-BO method demonstrates superior performance in molecule generation tasks, significantly outperforming both traditional and recent LBO approaches.

Generating realistic 3D human-human interactions from textual descriptions remains a challenging task. Existing approaches, typically based on diffusion models, often produce results lacking realism and fidelity. In this work, we introduce *InterMask*, a novel framework for generating human interactions using collaborative masked modeling in discrete space. InterMask first employs a VQ-VAE to transform each motion sequence into a 2D discrete motion token map. Unlike traditional 1D VQ token maps, it better preserves fine-grained spatio-temporal details and promotes *spatial awareness* within each token. Building on this representation, InterMask utilizes a generative masked modeling framework to collaboratively model the tokens of two interacting individuals. This is achieved by employing a transformer architecture specifically designed to capture complex spatio-temporal inter-dependencies. During training, it randomly masks the motion tokens of both individuals and learns to predict them. For inference, starting from fully masked sequences, it progressively fills in the tokens for both individuals. With its enhanced motion representation, dedicated architecture, and effective learning strategy, InterMask achieves state-of-the-art results, producing high-fidelity and diverse human interactions. It outperforms previous methods, achieving an FID of $5.154$ (vs $5.535$ of in2IN) on the InterHuman dataset and $0.399$ (vs $5.207$ of InterGen) on the InterX dataset. Additionally, InterMask seamlessly supports reaction generation without the need for model redesign or fine-tuning.

Off-Policy Evaluation and Learning (OPE/L) in contextual bandits is rapidly gaining popularity in real systems because new policies can be evaluated and learned securely using only historical logged data. However, existing methods in OPE/L cannot handle many challenging but prevalent scenarios such as few-shot data, deterministic logging policies, and new actions. In many applications, such as personalized medicine, content recommendations, education, and advertising, we need to evaluate and learn new policies in the presence of these challenges. Existing methods cannot evaluate and optimize effectively in these situations due to the notorious variance issue or limited exploration in the logged data. To enable OPE/L even under these unsolved challenges, we propose a new problem setup of Cross-Domain OPE/L, where we have access not only to the logged data from the target domain in which the new policy will be implemented but also to logged datasets collected from other domains. This novel formulation is widely applicable because we can often use historical data not only from the target hospital, country, device, or user segment but also from other hospitals, countries, devices, or segments. We develop a new estimator and policy gradient method to solve OPE/L by leveraging both target and source datasets, resulting in substantially enhanced OPE/L in the previously unsolved situations in our empirical evaluations.

Learning informative representations of phylogenetic tree structures is essential for analyzing evolutionary relationships. Classical distance-based methods have been widely used to project phylogenetic trees into Euclidean space, but they are often sensitive to the choice of distance metric and may lack sufficient resolution. In this paper, we introduce *phylogenetic variational autoencoders* (PhyloVAEs), an unsupervised learning framework designed for representation learning and generative modeling of tree topologies. Leveraging an efficient encoding mechanism inspired by autoregressive tree topology generation, we develop a deep latent-variable generative model that facilitates fast, parallelized topology generation. PhyloVAE combines this generative model with a collaborative inference model based on learnable topological features, allowing for high-resolution representations of phylogenetic tree samples. Extensive experiments demonstrate PhyloVAE's robust representation learning capabilities and fast generation of phylogenetic tree topologies.

Artificial neural networks have been shown to be state-of-the-art machine learning models in a wide variety of applications, including natural language processing and image recognition. However, building a performant neural network is a laborious task and requires substantial computing power. Neural Architecture Search (NAS) addresses this issue by an automatic selection of the optimal network from a set of potential candidates. While many NAS methods still require training of (some) neural networks, zero-cost proxies promise to identify the optimal network without training. In this work, we propose the zero-cost proxy Network Expressivity by Activation Rank (NEAR). It is based on the effective rank of the pre- and post-activation matrix, i.e., the values of a neural network layer before and after applying its activation function. We demonstrate the cutting-edge correlation between this network score and the model accuracy on NAS-Bench-101 and NATS-Bench-SSS/TSS. In addition, we present a simple approach to estimate the optimal layer sizes in multi-layer perceptrons. Furthermore, we show that this score can be utilized to select hyperparameters such as the activation function and the neural network weight initialization scheme.

Controllability plays a crucial role in video generation, as it allows users to create and edit content more precisely. Existing models, however, lack control of camera pose that serves as a cinematic language to express deeper narrative nuances. To alleviate this issue, we introduce \method, enabling accurate camera pose control for video diffusion models. Our approach explores effective camera trajectory parameterization along with a plug-and-play camera pose control module that is trained on top of a video diffusion model, leaving other modules of the base model untouched. Moreover, a comprehensive study on the effect of various training datasets is conducted, suggesting that videos with diverse camera distributions and similar appearance to the base model indeed enhance controllability and generalization. Experimental results demonstrate the effectiveness of \method in achieving precise camera control with different video generation models, marking a step forward in the pursuit of dynamic and customized video storytelling from textual and camera pose inputs.

Recently, there is a growing interest in creating computer-aided design (CAD) models based on user intent, known as controllable CAD generation. Existing work offers limited controllability and needs separate models for different types of control, reducing efficiency and practicality. To achieve controllable generation across all CAD construction hierarchies, such as sketch-extrusion, extrusion, sketch, face, loop and curve, we propose FlexCAD, a unified model by fine-tuning large language models (LLMs). First, to enhance comprehension by LLMs, we represent a CAD model as a structured text by abstracting each hierarchy as a sequence of text tokens. Second, to address various controllable generation tasks in a unified model, we introduce a hierarchy-aware masking strategy. Specifically, during training, we mask a hierarchy-aware field in the CAD text with a mask token. This field, composed of a sequence of tokens, can be set flexibly to represent various hierarchies. Subsequently, we ask LLMs to predict this masked field. During inference, the user intent is converted into a CAD text with a mask token replacing the part the user wants to modify, which is then fed into FlexCAD to generate new CAD models. Comprehensive experiments on public dataset demonstrate the effectiveness of FlexCAD in both generation quality and controllability.

We explore a class of adversarial attacks targeting the activations of language models to derive upper-bound scaling laws on their attack susceptibility. By manipulating a relatively small subset of model activations, $a$, we demonstrate the ability to control the exact prediction of a significant number (in some cases up to 1000) of subsequent tokens $t$. We empirically verify a scaling law where the maximum number of target tokens predicted, $t_\mathrm{max}$, depends linearly on the number of tokens $a$ whose activations the attacker controls as $t_\mathrm{max} = \kappa a$. We find that the number of bits the attacker controls on the input to exert a single bit of control on the output (a property we call \textit{attack resistance $\chi$}) is remarkably stable between $\approx 16$ and $\approx 25$ over orders of magnitude of model sizes and between model families. Compared to attacks directly on input tokens, attacks on activations are predictably much stronger, however, we identify a surprising regularity where one bit of input steered either via activations or via tokens is able to exert a surprisingly similar amount of control over the model predictions. This gives support for the hypothesis that adversarial attacks are a consequence of dimensionality mismatch between the input and output spaces. A practical implication of the ease of attacking language model activations instead of tokens is for multi-modal and selected retrieval models. By using language models as a controllable test-bed to study adversarial attacks, we explored input-output dimension regimes that are inaccessible in computer vision and greatly extended the empirical support for the dimensionality theory of adversarial attacks.

In this paper, we propose a new decoding method called Permute-and-Flip (PF) decoder. It enjoys stability properties similar to the standard sampling decoder, but is provably up to 2x better in its quality-stability tradeoff than sampling and never worse than any other decoder. We also design a cryptographic watermarking scheme analogous to Aaronson (2023)'s Gumbel watermark, but naturally tailored for PF decoder. The watermarking scheme does not change the distribution to sample, while allowing arbitrarily low false positive rate and high recall whenever the generated text has high entropy. Our experiments show that the PF decoder (and its watermarked counterpart) significantly outperform(s) naive sampling (and its Gumbel watermarked counterpart) in terms of perplexity, while retaining the same stability (and detectability), hence making it a promising new approach for LLM decoding. The code is available at https://github.com/XuandongZhao/pf-decoding

Regularizing neural networks is important for anticipating model behavior in regions of the data space that are not well represented. In this work, we propose a regularization technique for enforcing a level of smoothness in the mapping between the input space and the loss. We specify the level of regularity by requiring that the loss of the network satisfies an elliptic operator over the data domain. To do this, we modify the usual empirical risk minimization objective such that we instead minimize a new objective that satisfies an elliptic operator over points within the domain. This allows us to use existing theory on elliptic operators to anticipate the behavior of the error for points outside the training set. We propose a tractable computational method that approximates the behavior of the elliptic operator while being computationally efficient. Finally, we analyze the properties of the proposed regularization to understand the performance on common problems of distribution shift and group imbalance. Numerical experiments empirically confirm the promise of the proposed regularization technique.

While momentum-based optimization algorithms are commonly used in the notoriously non-convex optimization problems of deep learning, their analysis has historically been restricted to the convex and strongly convex setting. In this article, we partially close this gap between theory and practice and demonstrate that virtually identical guarantees can be obtained in optimization problems with a 'benign' non-convexity. We show that these weaker geometric assumptions are well justified in overparametrized deep learning, at least locally. Variations of this result are obtained for a continuous time model of Nesterov's accelerated gradient descent algorithm (NAG), the classical discrete time version of NAG, and versions of NAG with stochastic gradient estimates with purely additive noise and with noise that exhibits both additive and multiplicative scaling.

Recent works have increasingly focused on learning decentralized policies for agents as a solution to the scalability challenges in Multi-Agent Reinforcement Learning (MARL), where agents typically share the parameters of a policy network to make action decisions. However, this parameter sharing can impede efficient exploration, as it may lead to similar behaviors among agents. Different from previous mutual information-based methods that promote multi-agent diversity, we introduce a novel multi-agent exploration method called Trajectory Entropy Exploration (TEE). Our method employs a particle-based entropy estimator to maximize the entropy of different agents' trajectories in a contrastive trajectory representation space, resulting in diverse trajectories and efficient exploration. This entropy estimator avoids challenging density modeling and scales effectively in high-dimensional multi-agent settings. We integrate our method with MARL algorithms by deploying an intrinsic reward for each agent to encourage entropy maximization. To validate the effectiveness of our method, we test our method in challenging multi-agent tasks from several MARL benchmarks. The results demonstrate that our method consistently outperforms existing state-of-the-art methods.

Several medical Multimodal Large Languange Models (MLLMs) have been developed to address tasks involving visual images with textual instructions across various medical modalities, achieving impressive results. Most current medical generalist models are region-agnostic, treating the entire image as a holistic representation. However, they struggle to identify which specific regions they are focusing on when generating a sentence. To mimic the behavior of doctors, who typically begin by reviewing the entire image before concentrating on specific regions for a thorough evaluation, we aim to enhance the capability of medical MLLMs in understanding anatomical regions within entire medical scans. To achieve it, we first formulate \textbf{Region-Centric tasks} and construct a \textbf{large-scale dataset, MedRegInstruct,} to incorporate regional information into training. Combining our collected dataset with other medical multimodal corpora for training, we propose a \textbf{Region-Aware medical MLLM, MedRegA}, which is the first bilingual generalist medical AI system to simultaneously handle image-level and region-level medical vision-language tasks across a broad range of modalities. Our MedRegA not only enables three region-centric tasks, but also achieves the best performance for visual question answering, report generation and medical image classification over 8 modalities, showcasing significant versatility. Experiments demonstrate that our model can not only accomplish powerful performance across various medical vision-language tasks in bilingual settings, but also recognize and detect structures in multimodal medical scans, boosting the interpretability and user interactivity of medical MLLMs. The codes and model will be made publicly available.

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can intervene on concept values to precisely control the properties of generated proteins, achieving a 3$\times$ larger change in desired concept values compared to baselines. ii) Interpretability: A linear mapping between concept values and predicted tokens allows transparent analysis of the model's decision-making process. iii) Debugging: This transparency facilitates easy debugging of trained models. Our models achieve pre-training perplexity and downstream task performance comparable to traditional masked protein language models, demonstrating that interpretability does not compromise performance. While adaptable to any language model, we focus on masked protein language models due to their importance in drug discovery and the ability to validate our model's capabilities through real-world experiments and expert knowledge. We scale our CB-pLM from 24 million to 3 billion parameters, making them the largest Concept Bottleneck Models trained and the first capable of generative language modeling.

Accurate Subseasonal-to-Seasonal (S2S) climate forecasting is pivotal for decision-making including agriculture planning and disaster preparedness but is known to be challenging due to its chaotic nature. Although recent data-driven models have shown promising results, their performance is limited by inadequate consideration of geometric inductive biases. Usually, they treat the spherical weather data as planar images, resulting in an inaccurate representation of locations and spatial relations. In this work, we propose the geometric-inspired Circular Transformer (CirT) to model the cyclic characteristic of the graticule, consisting of two key designs: (1) Decomposing the weather data by latitude into circular patches that serve as input tokens to the Transformer; (2) Leveraging Fourier transform in self-attention to capture the global information and model the spatial periodicity. Extensive experiments on the Earth Reanalysis 5 (ERA5) reanalysis dataset demonstrate our model yields a significant improvement over the advanced data-driven models, including PanguWeather and GraphCast, as well as skillful ECMWF systems. Additionally, we empirically show the effectiveness of our model designs and high-quality prediction over spatial and temporal dimensions.

Task automation has been greatly empowered by the recent advances in Large Language Models (LLMs) via Python code, where the tasks range from software engineering development to general-purpose reasoning. While current benchmarks have shown that LLMs can solve tasks using programs like human developers, the majority of their evaluations are limited to short and self-contained algorithmic tasks or standalone function calls. Solving challenging and practical tasks requires the capability of utilizing **diverse function calls as tools** to efficiently implement functionalities like data analysis and web development. In addition, using multiple tools to solve a task needs compositional reasoning by accurately understanding **complex instructions**. Fulfilling both of these characteristics can pose a great challenge for LLMs. To assess how well LLMs can solve challenging and practical tasks via programs, we introduce BigCodeBench, a benchmark that challenges LLMs to invoke multiple function calls as tools from 139 libraries and 7 domains for 1,140 fine-grained tasks. To evaluate LLMs rigorously, each task encompasses 5.6 test cases with an average branch coverage of 99%. In addition, we propose a natural-language-oriented variant of BigCodeBench, BigCodeBench-Instruct, that automatically transforms the original docstrings into short instructions containing only essential information. Our extensive evaluation of 60 LLMs shows that **LLMs are not yet capable of following complex instructions to use function calls precisely, with scores up to 60%, significantly lower than the human performance of 97%**. The results underscore the need for further advancements in this area.

Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's ``paradigm shift'' potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.

In interactive imitation learning (IL), uncertainty quantification offers a way for the learner (i.e. robot) to contend with distribution shifts encountered during deployment by actively seeking additional feedback from an expert (i.e. human) online. Prior works use mechanisms like ensemble disagreement or Monte Carlo dropout to quantify when black-box IL policies are uncertain; however, these approaches can lead to overconfident estimates when faced with deployment-time distribution shifts. Instead, we contend that we need uncertainty quantification algorithms that can leverage the expert human feedback received during deployment time to adapt the robot's uncertainty online. To tackle this, we draw upon online conformal prediction, a distribution-free method for constructing prediction intervals online given a stream of ground-truth labels. Human labels, however, are intermittent in the interactive IL setting. Thus, from the conformal prediction side, we introduce a novel uncertainty quantification algorithm called intermittent quantile tracking (IQT) that leverages a probabilistic model of intermittent labels, maintains asymptotic coverage guarantees, and empirically achieves desired coverage levels. From the interactive IL side, we develop ConformalDAgger, a new approach wherein the robot uses prediction intervals calibrated by IQT as a reliable measure of deployment-time uncertainty to actively query for more expert feedback. We compare ConformalDAgger to prior uncertainty-aware DAgger methods in scenarios where the distribution shift is (and isn't) present because of changes in the expert's policy. We find that in simulated and hardware deployments on a 7DOF robotic manipulator, ConformalDAgger detects high uncertainty when the expert shifts and increases the number of interventions compared to baselines, allowing the robot to more quickly learn the new behavior.