ICLR 2025 论文列表

Predictive models often need to work with incomplete information in real-world tasks. Consequently, they must provide reliable probability or confidence estimation, especially in large-scale decision-making and planning tasks. Current large language models (LLMs) are insufficient for accurate estimations, but they can generate relevant factors that may affect the probabilities, produce coarse-grained probabilities when the information is more complete, and help determine which factors are relevant to specific downstream contexts. In this paper, we make use of these capabilities of LLMs to provide a significantly more accurate probabilistic estimation. We propose BIRD, a novel probabilistic inference framework that aligns a Bayesian network with LLM abductions and then estimates more accurate probabilities in a deduction step. We show BIRD provides reliable probability estimations that are 30% better than those provided directly by LLM baselines. These estimates further contribute to better and more trustworthy decision making.

Selecting high-quality pre-training data for large language models (LLMs) is crucial for enhancing their overall performance under limited computation budget, improving both training and sample efficiency. Recent advancements in file selection primarily rely on using an existing or trained proxy model to assess the similarity of samples to a target domain, such as high quality sources BookCorpus and Wikipedia. However, upon revisiting these methods, the domain-similarity selection criteria demonstrates a diversity dilemma, i.e. dimensional collapse in the feature space, improving performance on the domain-related tasks but causing severe degradation on generic performance.To prevent collapse and enhance diversity, we propose a DiverSified File selection algorithm (DiSF), which selects the most decorrelated text files in the feature space. We approach this with a classical greedy algorithm to achieve more uniform eigenvalues in the feature covariance matrix of the selected texts, analyzing its approximation to the optimal solution under a formulation of $\gamma$-weakly submodular optimization problem. Empirically, we establish a benchmark and conduct extensive experiments on the TinyLlama architecture with models from 120M to 1.1B parameters. Evaluating across nine tasks from the Harness framework, DiSF demonstrates a significant improvement on overall performance. Specifically, DiSF saves 98.5\% of 590M training files in SlimPajama, outperforming the full-data pre-training within a 50B training budget, and achieving about 1.5x training efficiency and 5x data efficiency. Source code is available at: https://github.com/MediaBrain-SJTU/DiSF.git.

Diffusion models have led to significant advancements in generative modelling. Yet their widespread adoption poses challenges regarding data attribution and interpretability. In this paper, we aim to help address such challenges in diffusion models by extending influence functions. Influence function-based data attribution methods approximate how a model's output would have changed if some training data were removed. In supervised learning, this is usually used for predicting how the loss on a particular example would change. For diffusion models, we focus on predicting the change in the probability of generating a particular example via several proxy measurements. We show how to formulate influence functions for such quantities and how previously proposed methods can be interpreted as particular design choices in our framework. To ensure scalability of the Hessian computations in influence functions, we use a K-FAC approximation based on generalised Gauss-Newton matrices specifically tailored to diffusion models. We show that our recommended method outperforms previously proposed data attribution methods on common data attribution evaluations, such as the Linear Data-modelling Score (LDS) or retraining without top influences, without the need for method-specific hyperparameter tuning.

Recent studies empirically indicate that language models (LMs) encode rich world knowledge beyond mere semantics, attracting significant attention across various fields. However, in the recommendation domain, it remains uncertain whether LMs implicitly encode user preference information. Contrary to prevailing understanding that LMs and traditional recommenders learn two distinct representation spaces due to the huge gap in language and behavior modeling objectives, this work re-examines such understanding and explores extracting a recommendation space directly from the language representation space. Surprisingly, our findings demonstrate that item representations, when linearly mapped from advanced LM representations, yield superior recommendation performance. This outcome suggests the possible homomorphism between the advanced language representation space and an effective item representation space for recommendation, implying that collaborative signals may be implicitly encoded within LMs. Motivated by the finding of homomorphism, we explore the possibility of designing advanced collaborative filtering (CF) models purely based on language representations without ID-based embeddings. To be specific, we incorporate several crucial components (i.e., a multilayer perceptron (MLP), graph convolution, and contrastive learning (CL) loss function) to build a simple yet effective model, with the language representations of item textual metadata (i.e., title) as the input. Empirical results show that such a simple model can outperform leading ID-based CF models on multiple datasets, which sheds light on using language representations for better recommendation. Moreover, we systematically analyze this simple model and find several key features for using advanced language representations: a good initialization for item representations, superior zero-shot recommendation abilities in new datasets, and being aware of user intention. Our findings highlight the connection between language modeling and behavior modeling, which can inspire both natural language processing and recommender system communities.

In this work, we investigate how a model's tendency to broadly integrate its parametric knowledge evolves throughout pretraining, and how this behavior affects overall performance, particularly in terms of knowledge acquisition and forgetting. We introduce the concept of knowledge entropy, which quantifies the range of memory sources the model engages with; high knowledge entropy indicates that the model utilizes a wide range of memory sources, while low knowledge entropy suggests reliance on specific sources with greater certainty. Our analysis reveals a consistent decline in knowledge entropy as pretraining advances. We also find that the decline is closely associated with a reduction in the model's ability to acquire and retain knowledge, leading us to conclude that diminishing knowledge entropy (smaller number of active memory sources) impairs the model's knowledge acquisition and retention capabilities. We find further support for this by demonstrating that increasing the activity of inactive memory sources enhances the model's capacity for knowledge acquisition and retention.

While large language models (LLMs) excel on generation tasks, their decoder-only architecture often limits their potential as embedding models if no further representation finetuning is applied. Does this contradict their claim of generalists? To answer the question, we take a closer look at Mixture-of-Experts (MoE) LLMs. Our study shows that the expert routers in MoE LLMs can serve as an off-the-shelf embedding model with promising performance on a diverse class of embedding-focused tasks, without requiring any finetuning. Moreover, our extensive analysis shows that the MoE routing weights (RW) is complementary to the hidden state (HS) of LLMs, a widely-used embedding. Compared to HS, we find that RW is more robust to the choice of prompts and focuses on high-level semantics. Motivated by the analysis, we propose MoEE combining RW and HS, which achieves better performance than using either separately. Our exploration of their combination and prompting strategy shed several novel insights, e.g., a weighted sum of RW and HS similarities outperforms the similarity on their concatenation. Our experiments are conducted on 6 embedding tasks with 20 datasets from the Massive Text Embedding Benchmark (MTEB). The results demonstrate the significant improvement brought by MoEE to LLM-based embedding without further finetuning.

We model the evolution of tokens within a deep stack of Transformer layers as a continuous-time flow on the unit sphere, governed by a mean-field interacting particle system, building on the framework introduced in Geshkovski et al. (2023). Studying the corresponding mean-field Partial Differential Equation (PDE), which can be interpreted as a Wasserstein gradient flow, in this paper we provide a mathematical investigation of the long-term behavior of this system, with a particular focus on the emergence and persistence of meta-stable phases and clustering phenomena, key elements in applications like next-token prediction. More specifically, we perform a perturbative analysis of the mean-field PDE around the iid uniform initialization and prove that, in the limit of large number of tokens, the model remains close to a meta-stable manifold of solutions with a given structure (e.g., periodicity). Further, the structure characterizing the meta-stable manifold is explicitly identified, as a function of the inverse temperature parameter of the model, by the index maximizing a certain rescaling of Gegenbauer polynomials.

This work investigates the selection of high-quality pre-training data from massive corpora to enhance LMs' capabilities for downstream usage. We formulate data selection as a generalized Optimal Control problem, which can be solved theoretically by Pontryagin's Maximum Principle (PMP), yielding a set of necessary conditions that characterize the relationship between optimal data selection and LM training dynamics. Based on these theoretical results, we introduce **P**MP-based **D**ata **S**election (**PDS**), a framework that approximates optimal data selection by solving the PMP conditions. In our experiments, we adopt PDS to select data from CommmonCrawl and show that the PDS-selected corpus accelerates the learning of LMs and constantly boosts their performance on a wide range of downstream tasks across various model sizes. Moreover, the benefits of PDS extend to ~400B models trained on ~10T tokens, as evidenced by the extrapolation of the test loss curves according to the Scaling Laws. PDS also improves data utilization when the pre-training data is limited, by reducing the data demand by 1.8 times, which helps mitigate the quick exhaustion of available web-crawled corpora. Our code, model, and data can be found at https://github.com/microsoft/LMOps/tree/main/data_selection.

The well-known generalization problem hinders the application of artificial neural networks in continuous-time prediction tasks with varying latent dynamics. In sharp contrast, biological systems can neatly adapt to evolving environments benefiting from real-time feedback mechanisms. Inspired by the feedback philosophy, we present feedback neural networks, showing that a feedback loop can flexibly correct the learned latent dynamics of neural ordinary differential equations (neural ODEs), leading to a prominent generalization improvement. The feedback neural network is a novel two-DOF neural network, which possesses robust performance in unseen scenarios with no loss of accuracy performance on previous tasks. A linear feedback form is presented to correct the learned latent dynamics firstly, with a convergence guarantee. Then, domain randomization is utilized to learn a nonlinear neural feedback form. Finally, extensive tests including trajectory prediction of a real irregular object and model predictive control of a quadrotor with various uncertainties, are implemented, indicating significant improvements over state-of-the-art model-based and learning-based methods.

Biological and artificial neural systems form high-dimensional neural representations that underpin their computational capabilities. Methods for quantifying geometric similarity in neural representations have become a popular tool for identifying computational principles that are potentially shared across neural systems. These methods generally assume that neural responses are deterministic and static. However, responses of biological systems, and some artificial systems, are noisy and dynamically unfold over time. Furthermore, these characteristics can have substantial influence on a system’s computational capabilities. Here, we demonstrate that existing metrics can fail to capture key differences between neural systems with noisy dynamic responses. We then propose a metric for comparing the geometry of noisy neural trajectories, which can be derived as an optimal transport distance between Gaussian processes. We use the metric to compare models of neural responses in different regions of the motor system and to compare the dynamics of latent diffusion models for text-to-image synthesis.

Federated Learning (FL) on graphs enables collaborative model training to enhance performance without compromising the privacy of each client. However, existing methods often overlook the mutable nature of graph data, which frequently introduces new nodes and leads to shifts in label distribution. Since they focus solely on performing well on each client's local data, they are prone to overfitting to their local distributions (i.e., local overfitting), which hinders their ability to generalize to unseen data with diverse label distributions. In contrast, our proposed method, FedLoG, effectively tackles this issue by mitigating local overfitting. Our model generates global synthetic data by condensing the reliable information from each class representation and its structural information across clients. Using these synthetic data as a training set, we alleviate the local overfitting problem by adaptively generalizing the absent knowledge within each local dataset. This enhances the generalization capabilities of local models, enabling them to handle unseen data effectively. Our model outperforms baselines in our proposed experimental settings, which are designed to measure generalization power to unseen data in practical scenarios. Our code is available at https://github.com/sung-won-kim/FedLoG

We propose Reference-Based Modulation (RB-Modulation), a new plug-and-play solution for training-free personalization of diffusion models. Existing training-free approaches exhibit difficulties in (a) style extraction from reference images in the absence of additional style or content text descriptions, (b) unwanted content leakage from reference style images, and (c) effective composition of style and content. RB-Modulation is built on a novel stochastic optimal controller where a style descriptor encodes the desired attributes through a terminal cost. The resulting drift not only overcomes the difficulties above, but also ensures high fidelity to the reference style and adheres to the given text prompt. We also introduce a cross-attention-based feature aggregation scheme that allows RB-Modulation to decouple content and style from the reference image. With theoretical justification and empirical evidence, our test-time optimization framework demonstrates precise extraction and control of *content* and *style* in a training-free manner. Further, our method allows a seamless composition of content and style, which marks a departure from the dependency on external adapters or ControlNets. See project page: https://rb-modulation.github.io/ for code and further details.

The linear representation hypothesis is the informal idea that semantic concepts are encoded as linear directions in the representation spaces of large language models (LLMs). Previous work has shown how to make this notion precise for representing binary concepts that have natural contrasts (e.g., {male, female}) as _directions_ in representation space. However, many natural concepts do not have natural contrasts (e.g., whether the output is about an animal). In this work, we show how to extend the formalization of the linear representation hypothesis to represent features (e.g., is_animal) as _vectors_. This allows us to immediately formalize the representation of categorical concepts as polytopes in the representation space. Further, we use the formalization to prove a relationship between the hierarchical structure of concepts and the geometry of their representations. We validate these theoretical results on the Gemma and LLaMA-3 large language models, estimating representations for 900+ hierarchically related concepts using data from WordNet.

Neurons in the brain are spatially organized such that neighbors on tissue often exhibit similar response profiles. In the human language system, experimental studies have observed clusters for syntactic and semantic categories, but the mechanisms underlying this functional organization remain unclear. Here, building on work from the vision literature, we develop TopoLM, a transformer language model with an explicit two-dimensional spatial representation of model units. By combining a next-token prediction objective with a spatial smoothness loss, representations in this model assemble into clusters that correspond to semantically interpretable groupings of text and closely match the functional organization in the brain's language system. TopoLM successfully predicts the emergence of a spatially organized cortical language system as well as the organization of functional clusters selective for fine-grained linguistic features empirically observed in human cortex. Our results suggest that the functional organization of the human language system is driven by a unified spatial objective, and provide a functionally and spatially aligned model of language processing in the brain.Neurons in the brain are spatially organized such that neighbors on tissue often exhibit similar response profiles. In the human language system, experimental studies have observed clusters for syntactic and semantic categories, but the mechanisms underlying this functional organization remain unclear. Here, building on work from the vision literature, we develop TopoLM, a transformer language model with an explicit two-dimensional spatial representation of model units. By combining a next-token prediction objective with a spatial smoothness loss, representations in this model assemble into clusters that correspond to semantically interpretable groupings of text and closely match the functional organization in the brain's language system. TopoLM successfully predicts the emergence of a spatially organized cortical language system as well as the organization of functional clusters selective for fine-grained linguistic features empirically observed in human cortex. Our results suggest that the functional organization of the human language system is driven by a unified spatial objective, and provide a functionally and spatially aligned model of language processing in the brain.

Federated learning (FL) has garnered significant attention from academia and industry in recent years due to its advantages in data privacy, scalability, and communication efficiency. However, current FL algorithms face a critical limitation: their performance heavily depends on meticulously tuned hyperparameters, particularly the learning rate or stepsize. This manual tuning process is challenging in federated settings due to data heterogeneity and limited accessibility of local datasets. Consequently, the reliance on problem-specific parameters hinders the widespread adoption of FL and potentially compromises its performance in dynamic or diverse environments. To address this issue, we introduce PAdaMFed, a novel algorithm for nonconvex FL that carefully combines adaptive stepsize and momentum techniques. PAdaMFed offers two key advantages: 1) it operates autonomously without relying on problem-specific parameters; and 2) it manages data heterogeneity and partial participation without requiring heterogeneity bounds. Despite these benefits, PAdaMFed provides several strong theoretical guarantees: 1) It achieves state-of-the-art convergence rates with a sample complexity of $\mathcal{O}(\epsilon^{-4})$ and communication complexity of $\mathcal{O}(\epsilon^{-3})$ to obtain an accuracy of $||\nabla f\left(\boldsymbol{\theta}\right)|| \leq \epsilon$, even using constant learning rates; 2) these complexities can be improved to the best-known $\mathcal{O}(\epsilon^{-3})$ for sampling and $\mathcal{O}(\epsilon^{-2})$ for communication when incorporating variance reduction; 3) it exhibits linear speedup with respect to the number of local update steps and participating clients at each global round. These attributes make PAdaMFed highly scalable and adaptable for various real-world FL applications. Extensive empirical evidence on both image classification and sentiment analysis tasks validates the efficacy of our approaches.

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.

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.

Post-training Large Language Models (LLMs) with explicit reasoning trajectories can enhance their reasoning abilities. However, acquiring such high-quality trajectory data typically demands meticulous supervision from humans or superior models, which can be either expensive or license-constrained. In this paper, we explore how far an LLM can improve its reasoning by self-synthesizing reasoning paths as training data without any additional supervision. Existing self-synthesizing methods, such as STaR, suffer from poor generalization to out-of-domain (OOD) reasoning tasks. We hypothesize it is due to that their self-synthesized reasoning paths are too task-specific, lacking general task-agnostic reasoning guidance. To address this, we propose **Reasoning Generalist via Self-Improvement (ReGenesis)**, a method to *self-synthesize reasoning paths as post-training data by progressing from abstract to concrete*. More specifically, ReGenesis self-synthesizes reasoning paths by converting general reasoning guidelines into task-specific ones, generating reasoning structures, and subsequently transforming these structures into reasoning paths, without the need for human-designed task-specific examples used in existing methods. We show that ReGenesis achieves superior performance on all in-domain and OOD settings tested compared to existing methods. For six OOD tasks specifically, while previous methods exhibited an average performance decrease of approximately 4.6% after post training, ReGenesis delivers around 6.1% performance improvement. We also conduct an in-depth analysis of our framework and show ReGenesis is effective across various language models and design choices.

Machine learning techniques have shown great potential in enhancing macro placement, a critical stage in modern chip design. However, existing methods primarily focus on *online* optimization of *intermediate surrogate metrics* that are available at the current placement stage, rather than directly targeting the *cross-stage metrics*---such as the timing performance---that measure the final chip quality. This is mainly because of the high computational costs associated with performing post-placement stages for evaluating such metrics, making the *online* optimization impractical. Consequently, these optimizations struggle to align with actual performance improvements and can even lead to severe manufacturing issues. To bridge this gap, we propose **LaMPlace**, which **L**earns **a** **M**ask for optimizing cross-stage metrics in macro placement. Specifically, LaMPlace trains a predictor on *offline* data to estimate these *cross-stage metrics* and then leverages the predictor to quickly generate a mask, i.e., a pixel-level feature map that quantifies the impact of placing a macro in each chip grid location on the design metrics. This mask essentially acts as a fast evaluator, enabling placement decisions based on *cross-stage metrics* rather than *intermediate surrogate metrics*. Experiments on commonly used benchmarks demonstrate that LaMPlace significantly improves the chip quality across several key design metrics, achieving an average improvement of 9.6\%, notably 43.0\% and 30.4\% in terms of WNS and TNS, respectively, which are two crucial cross-stage metrics that reflect the final chip quality in terms of the timing performance.