ICML 2025 Papers

Recent advancements in Large Vision Language Models (LVLMs) have significantly improved performance in Visual Question Answering (VQA) tasks through multimodal Retrieval-Augmented Generation (RAG). However, existing methods still face challenges, such as the scarcity of knowledge with reasoning examples and erratic responses from retrieved knowledge. To address these issues, in this study, we propose a multimodal RAG framework, termed RCTS, which enhances LVLMs by constructing a Reasoning Context-enriched knowledge base and a Tree Search re-ranking method. Specifically, we introduce a self-consistent evaluation mechanism to enrich the knowledge base with intrinsic reasoning patterns. We further propose a Monte Carlo Tree Search with Heuristic Rewards (MCTS-HR) to prioritize the most relevant examples. This ensures that LVLMs can leverage high-quality contextual reasoning for better and more consistent responses. Extensive experiments demonstrate that our framework achieves state-of-the-art performance on multiple VQA datasets, significantly outperforming In-Context Learning (ICL) and Vanilla-RAG methods. It highlights the effectiveness of our knowledge base and re-ranking method in improving LVLMs.

Decision tree optimization is fundamental to interpretable machine learning. The most popular approach is to greedily search for the best feature at every decision point, which is fast but provably suboptimal. Recent approaches find the global optimum using branch and bound with dynamic programming, showing substantial improvements in accuracy and sparsity at great cost to scalability. An ideal solution would have the accuracy of an optimal method and the scalability of a greedy method. We introduce a family of algorithms called SPLIT (SParse Lookahead for Interpretable Trees) that moves us significantly forward in achieving this ideal balance. We demonstrate that not all sub-problems need to be solved to optimality to find high quality trees; greediness suffices near the leaves. Since each depth adds an exponential number of possible trees, this change makes our algorithms orders of magnitude faster than existing optimal methods, with negligible loss in performance. We extend this algorithm to allow scalable computation of sets of near-optimal trees (i.e., the Rashomon set).

Evaluating large vision-language models (LVLMs) is very expensive, due to high computational cost and the wide variety of tasks. The good news is that if we already have some observed performance scores, we may be able to infer unknown ones. In this study, we propose a new framework for predicting unknown performance scores based on observed ones from other LVLMs or tasks. We first formulate the performance prediction as a matrix completion task. Specifically, we construct a sparse performance matrix $\boldsymbol{R}$, where each entry $R_{mn}$ represents the performance score of the $m$-th model on the $n$-th dataset. By applying probabilistic matrix factorization (PMF) with Markov chain Monte Carlo (MCMC), we can complete the performance matrix, i.e., predict unknown scores. Additionally, we estimate the uncertainty of performance prediction based on MCMC. Practitioners can evaluate their models on untested tasks with higher uncertainty first, which quickly reduces the prediction errors. We further introduce several improvements to enhance PMF for scenarios with sparse observed performance scores. Our experiments demonstrate the accuracy of PMF in predicting unknown scores, the reliability of uncertainty estimates in ordering evaluations, and the effectiveness of our enhancements for handling sparse data. Our code is available at https://github.com/Qinyu-Allen-Zhao/CrossPred-LVLM.

LLM-to-NAS is a promising field at the intersection of Large Language Models (LLMs) and Neural Architecture Search (NAS), as recent research has explored the potential of architecture generation leveraging LLMs on multiple search spaces. However, the existing LLM-to-NAS methods face the challenges of limited search spaces, time-cost search efficiency, and uncompetitive performance across standard NAS benchmarks and multiple downstream tasks. In this work, we propose the Reflective Zero-cost NAS (RZ-NAS) method that can search NAS architectures with humanoid reflections and training-free metrics to elicit the power of LLMs. We rethink LLMs’ roles in NAS in current work and design a structured, prompt-based to comprehensively understand the search tasks and architectures from both text and code levels. By integrating LLM reflection modules, we use LLM-generated feedback to provide linguistic guidance within architecture optimization. RZ-NAS enables effective search within both micro and macro search spaces without extensive time cost, achieving SOTA performance across multiple downstream tasks.

The notion of _rank_ of a Boolean function has been a cornerstone in PAC learning, enabling quasipolynomial-time learning algorithms for polynomial-size decision trees. We present a novel characterization of rank, grounded in the well-known Transformer architecture. We show that the rank of a function $f$ corresponds to the minimum number of _Chain of Thought_ (CoT) steps required by a single-layer Transformer with hard attention to compute $f$. Based on this characterization we establish tight bounds on the number of CoT steps required for specific problems, showing that $\ell$-fold function composition necessitates exactly $\ell$ CoT steps. Furthermore, we analyze the problem of identifying the position of the $k$-th occurrence of 1 in a Boolean sequence, proving that it requires $k$ CoT steps.

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry. Code \& and benchmarks provided at https://github.com/facebookresearch/adjoint_sampling.

Macro placement, which involves optimizing the positions of modules, is a critical phase in modern integrated circuit design and significantly influences chip performance. The growing complexity of integrated circuits demands increasingly sophisticated placement solutions. Existing approaches have evolved along two primary paths (e.g., constructive and adjustment methods), but they face significant practical limitations that affect real-world chip design. Recent hybrid frameworks such as WireMask-EA have attempted to combine these strategies, but significant technical barriers still remain, including the computational overhead from separated layout adjustment and reconstruction that often require complete layout rebuilding, the inefficient exploration of design spaces due to random mutation operations, and the computational complexity of mask-based construction methods that limit scalability. To overcome these limitations, we introduce EGPlace, a novel evolutionary optimization framework that combines guided mutation strategies with efficient layout reconstruction. EGPlace introduces two key innovations: a greedy repositioning-guided mutation operator that systematically identifies and optimizes critical layout regions, and an efficient mask computation algorithm that accelerates layout evaluation. Our extensive evaluation using ISPD2005 and Ariane RISC-V CPU benchmarks demonstrate that EGPlace reduces wirelength by \textbf{10.8\%} and \textbf{9.3\%} compared to WireMask-EA and the state-of-the-art reinforcement learning-based constructive method EfficientPlace, respectively, while achieving speedups of 7.8$\times$ and 2.8$\times$ over these methods.

Most successful applications of deep learning involve similar training and test conditions. However, tasks such as biological sequence design involve searching for sequences that improve desirable properties beyond previously known values, which requires novel hypotheses that \emph{extrapolate} beyond training data. In these settings, extrapolation may be achieved by using random search methods such as Markov chain Monte Carlo (MCMC), which, given an initial state, sample local transformations to approximate a target density that rewards states with the desired properties. However, even with a well-designed proposal, MCMC may struggle to explore large structured state spaces efficiently. Rather than relying on stochastic search, it would be desirable to have a model that greedily optimizes the properties of interest, successfully extrapolating in as few steps as possible. We propose to learn such a model from the Markov chains resulting from MCMC search. Specifically, our approach uses selected states from Markov chains as a source of training data for an autoregressive model, which is then able to efficiently generate novel sequences that extrapolate along the sequence-level properties of interest. The proposed approach is validated on three problems: protein sequence design, text sentiment control, and text anonymization. We find that the autoregressive model can extrapolate as well or better than MCMC, but with the additional benefits of scalability and significantly higher sample efficiency.

We propose a novel method for simulating conditioned diffusion processes (diffusion bridges) in Euclidean spaces. By training a neural network to approximate bridge dynamics, our approach eliminates the need for computationally intensive Markov Chain Monte Carlo (MCMC) methods or reverse-process modeling. Compared to existing methods, it offers greater robustness across various diffusion specifications and conditioning scenarios. This applies in particular to rare events and multimodal distributions, which pose challenges for score-learning- and MCMC-based approaches. We propose a flexible variational family for approximating the diffusion bridge path measure which is partially specified by a neural network. Once trained, it enables efficient independent sampling at a cost comparable to sampling the unconditioned (forward) process.

Gaussian smoothing combined with a probabilistic framework for denoising via the empirical Bayes formalism, i.e., the Tweedie-Miyasawa formula (TMF), are the two key ingredients in the success of score-based generative models in Euclidean spaces. Smoothing holds the key for easing the problem of learning and sampling in high dimensions, denoising is needed for recovering the original signal, and TMF ties these together via the score function of noisy data. In this work, we extend this paradigm to the problem of learning and sampling the distribution of binary data on the Boolean hypercube by adopting Bernoulli noise, instead of Gaussian noise, as a smoothing device. We first derive a TMF-like expression for the optimal denoiser for the Hamming loss, where a score function naturally appears. Sampling noisy binary data is then achieved using a Langevin-like sampler which we theoretically analyze for different noise levels. At high Bernoulli noise levels sampling becomes easy, akin to log-concave sampling in Euclidean spaces. In addition, we extend the sequential multi-measurement sampling of Saremi et al. (2024) to the binary setting where we can bring the "effective noise" down by sampling multiple noisy measurements at a fixed noise level, without the need for continuous-time stochastic processes. We validate our formalism and theoretical findings by experiments on synthetic data and binarized images.

Embedding tree-like data, from hierarchies to ontologies and taxonomies, forms a well-studied problem for representing knowledge across many domains. Hyperbolic geometry provides a natural solution for embedding trees, with vastly superior performance over Euclidean embeddings. Recent literature has shown that hyperbolic tree embeddings can even be placed on top of neural networks for hierarchical knowledge integration in deep learning settings. For all applications, a faithful embedding of trees is needed, with combinatorial constructions emerging as the most effective direction. This paper identifies and solves two key limitations of existing works. First, the combinatorial construction hinges on finding highly separated points on a hypersphere, a notoriously difficult problem. Current approaches achieve poor separation, degrading the quality of the corresponding hyperbolic embedding. We propose highly separated Delaunay tree embeddings (HS-DTE), which integrates angular separation in a generalized formulation of Delaunay embeddings, leading to lower embedding distortion. Second, low-distortion requires additional precision. The current approach for increasing precision is to use multiple precision arithmetic, which renders the embeddings useless on GPUs in deep learning settings. We reformulate the combinatorial construction using floating point expansion arithmetic, leading to superior embedding quality while retaining utility on accelerated hardware.

We propose a novel method for measuring the discrepancy between a set of samples and a desired posterior distribution for Bayesian inference. Classical methods for assessing sample quality like the effective sample size are not appropriate for scalable Bayesian sampling algorithms, such as stochastic gradient Langevin dynamics, that are asymptotically biased. Instead, the gold standard is to use the kernel Stein Discrepancy (KSD), which is itself not scalable given its quadratic cost in the number of samples. The KSD and its faster extensions also typically suffer from the curse-of-dimensionality and can require extensive tuning. To address these limitations, we develop the polynomial Stein discrepancy (PSD) and an associated goodness-of-fit test. While the new test is not fully convergence-determining, we prove that it detects differences in the first $r$ moments for Gaussian targets. We empirically show that the test has higher power than its competitors in several examples, and at a lower computational cost. Finally, we demonstrate that the PSD can assist practitioners to select hyper-parameters of Bayesian sampling algorithms more efficiently than competitors.

Link prediction is a fundamental problem for network-structured data. However, the prevalent research paradigm tends to assume abundant observed links, overlooking more challenging scenarios with a scarcity of observed links, which results in insufficient sample sizes. In real-world networks, hierarchical modularity, characterized by structured and nested connections, remains robust even with sparsely observed links. To address the challenge of limited link samples, we propose leveraging hierarchical modularity as a prior structure. We introduce complete-tree (CT) space, a discrete metric space with latent complete-tree structures, to formalize hierarchical modularity with an emphasis on its hierarchical permutation symmetry. Utilizing the group theory to quantize and compare permutation symmetries of different spaces, we prove that the CT space provides a significantly lower bound on sample complexity than the commonly used Euclidean space. We develop leaf matching, a data-efficient network embedding that maps nodes onto the CT space and conducts discrete optimization by reducing it to decentralized search. Experiments verify the data efficiency of CT space over other spaces. Moreover, leaf matching outperforms the state-of-the-art graph transformer in data-scarce scenarios while exhibiting excellent scalability. The code is available at: **https://github.com/KevinGao7/LeafMatching**.

In generative modelling and stochastic optimal control, a central computational task is to modify a reference diffusion process to maximise a given terminal-time reward. Most existing methods require this reward to be differentiable, using gradients to steer the diffusion towards favourable outcomes. However, in many practical settings, like diffusion bridges, the reward is singular, taking an infinite value if the target is hit and zero otherwise. We introduce a novel framework, based on Malliavin calculus and centred around a generalisation of the Tweedie score formula to nonlinear stochastic differential equations, that enables the development of methods robust to such singularities. This allows our approach to handle a broad range of applications, like diffusion bridges, or adding conditional controls to an already trained diffusion model. We demonstrate that our approach offers stable and reliable training, outperforming existing techniques. As a byproduct, we also introduce a novel score matching objective. Our loss functions are formulated such that they could readily be extended to manifold-valued and infinite dimensional diffusions.