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General Machine Learning · Representation Learning

Patara Trirat, Wonyong Jeong, Sung Ju Hwang

Large language models (LLMs) have demonstrated remarkable capabilities across diverse tasks, but optimizing LLM-based agentic systems remains challenging due to the vast search space of agent configurations, prompting strategies, and communication patterns. Existing approaches often rely on heuristic-based tuning or exhaustive evaluation, which can be computationally expensive and suboptimal. This paper proposes **Agentic Predictor**, a lightweight predictor for efficient agentic workflow evaluation. Agentic Predictor is equipped with a *multi-view workflow encoding* technique that leverages multi-view representation learning of agentic systems by incorporating code architecture, textual prompts, and interaction graph features. To achieve high predictive accuracy while significantly reducing the number of required workflow evaluations for training a predictor, Agentic Predictor employs *cross-domain unsupervised pretraining*. By learning to approximate task success rates, Agentic Predictor enables fast and accurate selection of optimal agentic workflow configurations for a given task, significantly reducing the need for expensive trial-and-error evaluations. Experiments on a carefully curated benchmark spanning three domains show that our predictor outperforms several strong graph-based baselines in both predictive accuracy and workflow utility, highlighting the potential of performance predictors in streamlining the design of LLM-based agentic workflows.

Applications · Chemistry and Drug Discovery

James Bowden, Sergey Levine, Jennifer Listgarten

In the era of AI-driven science and engineering, we often want to design discrete objects (e.g., circuits, proteins, materials) in silico according to user-specified properties (e.g., that a protein binds its target). Given a property predictive model, in silico design typically involves training a generative model over the design space (e.g., over the set of all length-L proteins) to concentrate on designs with the desired properties. Distributional optimization, formalized as an estimation of distribution algorithm or as reinforcement learning policy optimization, maximizes an objective function in expectation over samples. Optimizing a distribution over discrete-valued designs is in general challenging due to the combinatorial nature of the design space. However, many property predictors in scientific applications are decomposable in the sense that they can be factorized over design variables in a way that will prove useful. For example, the active site amino acids in a catalytic protein may need to only loosely interact with the rest of the protein for maximal catalytic activity. Current distributional optimization algorithms are unable to make use of such structure, which could dramatically improve the optimization. Herein, we propose and demonstrate use of a new distributional optimization algorithm, Decomposition-Aware Distributional Optimization (DADO), that can leverage any decomposability defined by a junction tree on the design variables. At its core, DADO employs a factorized “search distribution”—a learned generative model—for efficient navigation of the search space, and invokes graph message passing to coordinate optimization across all variables.

Computer Vision · Image and Video Generation

chunrui han, Guopeng Li, Jingwei Wu, Quan Sun, Yan Cai, Yuang Peng, Zheng Ge, Deyu Zhou, Haomiao Tang, Hongyu Zhou 等

Prevailing autoregressive (AR) models for text-to-image generation either rely on heavy, computationally-intensive diffusion models to process continuous image tokens, or employ vector quantization (VQ) to obtain discrete tokens with quantization loss. In this paper, we push the autoregressive paradigm forward with NextStep-1, a 14B autoregressive model paired with a 157M flow matching head, trained on discrete text tokens and continuous image tokens with next-token prediction objectives. NextStep-1 achieves state-of-the-art performance for autoregressive models in text-to-image generation tasks, exhibiting strong capabilities in high-fidelity image synthesis. Furthermore, our method shows strong performance in image editing, highlighting the power and versatility of our unified approach. To facilitate open research, we have released our code and models to the community at https://github.com/stepfun-ai/NextStep-1.

Theory · Probabilistic Methods

Alexander Semenenko, Ivan Butakov, Ivan Oseledets, Alexey Frolov

Sliced Mutual Information (SMI) is widely used as a scalable alternative to mutual information for measuring non-linear statistical dependence. Despite its advantages, such as faster convergence, robustness to high dimensionality, and nullification only under statistical independence, we demonstrate that SMI is highly susceptible to data manipulation and exhibits counterintuitive behavior. Through extensive benchmarking and theoretical analysis, we show that SMI saturates easily, fails to detect increases in statistical dependence (even under linear transformations designed to enhance the extraction of information), prioritizes redundancy over informative content, and in some cases, performs worse than simpler dependence measures like the correlation coefficient.

Applications · Language, Speech and Dialog

Seiji Maekawa, Jackson Hassell, Pouya Pezeshkpour, Tom Mitchell, Estevam Hruschka

As language models gain access to external tools through structured function calls, they become increasingly more capable of solving complex, multi-step tasks. However, existing benchmarks for tool-augmented language models (TaLMs) provide insufficient control over factors such as the number of functions accessible, task complexity, and input size, and remain vulnerable to data contamination. We present FuncBenchGen, a unified, contamination-free framework that evaluates TaLMs by generating synthetic multi-step tool-use tasks to stress-test TaLMs. The key idea is to cast tool use as traversal over a hidden function-dependency DAG where nodes are function calls and an edge between nodes represents one function consuming the output of another. Given a set of external function schemas, initial variable values, and a target variable, models must compose the correct call sequence to compute the target variable. FuncBenchGen allows users to precisely control task difficulty (e.g., graph size, dependency depth, and distractor functions) while avoiding pretraining/test-time leakage. We apply our FuncBenchGen framework to evaluate seven open and closed LLMs on tool use tasks of varying difficulty. Reasoning-optimized models consistently outperform general-purpose models with GPT-5 significantly outperforming other available models. Performance declines sharply as dependency depth increases. Furthermore, connected distractors---irrelevant functions sharing type-compatible variables with relevant functions---prove especially difficult to handle. We find that strong models often make syntactically valid function calls but propagate incorrect or stale argument values across steps, revealing brittle state tracking by LLMs in multi-turn tool use. Motivated by this observation, we introduce a simple mitigation strategy that explicitly restates prior variable values to the agent at each step. Surprisingly, this lightweight change yields substantial gains across models. e.g., yielding an improvement in success rate from 62.5\% to 81.3\% for GPT-5, without modifying the underlying architectures or training.

Applications · Language, Speech and Dialog

Qingyan Wei, Yaojie Zhang, Zhiyuan Liu, Puyu Zeng, Yuxuan Wang, Biqing Qi, Dongrui Liu, Linfeng Zhang

Diffusion-based language models (dLLMs) have emerged as a promising alternative to traditional autoregressive LLMs by enabling parallel token generation and significantly reducing inference latency. However, existing sampling strategies for dLLMs, such as confidence-based or semi-autoregressive decoding, often suffer from static behavior, leading to suboptimal efficiency and limited flexibility. In this paper, we propose SlowFast Sampling, a novel dynamic sampling strategy that adaptively alternates between exploratory and accelerated decoding stages. Our method is guided by three golden principles: certainty principle, convergence principle, and positional principle, which govern when and where tokens can be confidently and efficiently decoded. We further integrate our strategy with dLLM-Cache to reduce redundant computation. Extensive experiments across benchmarks and models show that SlowFast Sampling achieves up to 15.63× speedup on LLaDA with minimal accuracy drop, and up to 34.22× when combined with caching. Notably, our approach outperforms strong autoregressive baselines like LLaMA3 8B in throughput, demonstrating that well-designed sampling can unlock the full potential of dLLMs for fast and high-quality generation.

Applications · Robotics

David Klee, Boce Hu, Andrew Cole, Heng Tian, Dian Wang, Robert Platt, Robin Walters

Recent work has shown that equivariant policy networks can achieve strong performance on robot manipulation tasks with limited human demonstrations. However, existing equivariant methods typically require structured inputs, such as 3D point clouds or top-down camera views, which prevents their use in low-cost setups or dynamic environments. In this work, we propose the first $\mathrm{SE}(3)$-equivariant policy learning framework that operates with only RGB image observations. The key insight is to treat image-based data as collections of rays that, unlike 2D pixels, transform under 3D roto-translations. Extensive experiments in both simulation with diverse robot configurations and real-world settings demonstrate that our method consistently surpasses strong baselines in both performance and efficiency.

Deep Learning · Algorithms

Lawrence Liu, Alexander Liu, Mengdi Wang, Tuo Zhao, Lin Yang

Large language models (LLMs) present significant deployment challenges due to their immense computational and memory requirements. While semi-structured pruning, particularly 2:4 sparsity, offers a path to practical hardware acceleration, existing methods often incur substantial performance degradation. To bridge this gap, we introduce ARMOR: (Adaptive Representation with Matrix- factORization), a novel one-shot post-training pruning algorithm. Instead of directly pruning weights, ARMOR factorizes each weight matrix into a 2:4 sparse core wrapped by two low-overhead, block diagonal matrices. These wrappers act as efficient pre- and post-transformation error correctors, offering greater flexibility to preserve model quality compared to conventional 2:4 pruning techniques. The sparse core and block diagonal wrappers are chosen through a block coordinate descent algorithm that minimizes a layer-wise proxy loss. We prove this optimization is guaranteed to converge to a solution with a proxy loss less than or equal to state-of-the-art pruning algorithms. Experiments on Llama (Touvron et al., 2023; Dubey et al., 2024) and Qwen (Yang et al., 2025) model families demonstrate that ARMOR consistently and significantly outperforms state-of-the-art 2:4 pruning methods across a wide range of downstream tasks and perplexity evaluations, and generalizes to provide improvements for general N:M patterns and unstructured sparsity. ARMOR achieves this superior performance while retaining the inference speedups and substantial memory usage reductions of 2:4 pruning, establishing a more effective trade-off between model compression and task accuracy.

Computer Vision · Vision Models & Multimodal

Fartash Faghri, Pavan Kumar Anasosalu Vasu, Cem Koc, Alexander Toshev, Oncel Tuzel, Hadi Pouransari, Fartash Faghri

Foundation image-text models such as CLIP with zero-shot capabilities enable a wide array of applications. MobileCLIP is a recent family of image-text models at 3-15ms latency and 50-150M parameters with state-of-the-art zero-shot accuracy. The main ingredients in MobileCLIP were its low-latency and light architectures and a novel multi-modal reinforced training that made knowledge distillation from multiple caption-generators and CLIP teachers efficient, scalable, and reproducible. In this paper, we improve the multi-modal reinforced training of MobileCLIP through: 1) better CLIP teacher ensembles trained on the DFN dataset, 2) improved captioner teachers trained on the DFN dataset and fine-tuned on a diverse selection of high-quality image-caption datasets. We discover new insights through ablations such as the importance of temperature tuning in contrastive knowledge distillation, the effectiveness of caption-generator fine-tuning for caption diversity, and the additive improvement from combining synthetic captions generated by multiple models. We train a new family of models called MobileCLIP2 and achieve state-of-the-art ImageNet-1k zero-shot accuracies at low latencies. In particular, we observe 2.2% improvement in ImageNet-1k accuracy for MobileCLIP2-B compared with MobileCLIP-B architecture. Notably, MobileCLIP2-S4 matches the zero-shot accuracy of SigLIP-SO400M/14 on ImageNet-1k while being 2× smaller and improves on DFN ViT-L/14 at 2.5× lower latency. We release our pretrained models and the data generation code. The data generation code makes it easy to create new reinforced datasets with arbitrary teachers using distributed scalable processing.

Computer Vision · Vision Models & Multimodal

Muhammad Kamran Janjua, Abdul Wahab, Bahador Rashidi

In this work, we introduce a new perspective on comparative image assessment by representing an image pair as a structured composition of its regions. In contrast, existing methods focus on whole image analysis, while implicitly relying on region-level understanding. We extend the intra-image notion of a scene graph to inter-image, and propose a novel task of Distortion Graph (DG). DG treats paired images as a structured topology grounded in regions, and represents dense degradation information such as distortion type, severity, comparison and quality score in a compact interpretable graph structure. To realize the task of learning a distortion graph, we contribute (i) a region-level dataset, PandaSet, (ii) a benchmark suite, PandaBench, with varying region-level difficulty, and (iii) an efficient architecture, Panda, to generate distortion graphs. We demonstrate that PandaBench poses a significant challenge for state-of-the-art multimodal large language models (MLLMs) as they fail to understand region-level degradations even when fed with explicit region cues. We show that training on PandaSet or prompting with DG elicits region-wise distortion understanding, opening a new direction for fine-grained, structured pairwise image assessment.

Applications · Language, Speech and Dialog

Wenbo Shang, Yuxi Sun, Jing Ma, Xin Huang

Humor is a commonly used and intricate human language in daily life. Humor generation, especially in multi-modal scenarios, is a challenging task for large language models (LLMs), which is typically as funny caption generation for images, requiring visual understanding, humor reasoning, creative imagination, and so on. Existing LLM-based approaches rely on reasoning chains or self-improvement, which suffer from limited creativity and interpretability. To address these bottlenecks, we develop a novel LLM-based humor generation mechanism based on a fundamental humor theory, GTVH. To produce funny and script-opposite captions, we introduce a humor-theory-driven multi-role LLM collaboration framework augmented with humor retrieval (HOMER). The framework consists of three LLM-based roles: (1) conflicting-script extractor that grounds humor in key script oppositions, forming the basis of caption generation; (2) retrieval-augmented hierarchical imaginator that identifies key humor targets and expands the creative space of them through diverse associations structured as imagination trees; and (3) caption generator that produces funny and diverse captions conditioned on the obtained knowledge. Extensive experiments on two New Yorker Cartoon benchmarking datasets show that HOMER outperforms state-of-the-art baselines and powerful LLM reasoning strategies on multi-modal humor captioning.

Deep Learning · Theory

Andrea Combette, Nelly Pustelnik, Antoine Venaille

Proper initialisation strategy is of primary importance to mitigate gradient explosion or vanishing when training neural networks. Yet, the impact of initialisation parameters still lacks a precise theoretical understanding for several well-established architectures. Here, we propose a new initialisation for networks with sinusoidal activation functions such as \texttt{SIREN}, focusing on gradients control, their scaling with network depth, their impact on training and on generalization. To achieve this, we identify a closed-form expression for the initialisation of the parameters, differing from the original \texttt{SIREN} scheme. This expression is derived from fixed points obtained through the convergence of pre-activation distribution and the variance of Jacobian sequences. Controlling both gradients and targeting vanishing pre-activation helps preventing the emergence of inappropriate frequencies during estimation, thereby improving generalization. We further show that this initialisation strongly influences training dynamics through the Neural Tangent Kernel framework (NTK). Finally, we benchmark \texttt{SIREN} with the proposed initialisation against the original scheme and other baselines on function fitting and image reconstruction. The new initialisation consistently outperforms state-of-the-art methods across a wide range of reconstruction tasks, including those involving physics-informed neural networks.

Reinforcement Learning · Everything Else

Yulun Jiang, Liangze Jiang, Damien Teney, Michael Moor, Maria Brbic

Reinforcement learning (RL) has enabled the training of Large Language Model (LLM) agents to interact with the environment and to solve multi-turn longhorizon tasks. However, the RL-trained agents often struggle in tasks that require active exploration and fail to efficiently adapt from trial-and-error experiences. In this paper, we present LaMer, a general Meta-RL framework that enables LLM agents to actively explore and learn from the environment feedback at test time. LaMer consists of two key components: (i) a cross-episode training framework to encourage exploration and long term rewards optimization; and (ii) in-context policy adaptation via reflection, allowing the agent to adapt their policy from task feedback signal without gradient update. Experiments across diverse environments show that LaMer significantly improves performance over RL baselines, with 11\%, 14\%, and 19\% performance gains on Sokoban, MineSweeper and Webshop, respectively. Moreover, LaMer also demonstrates better generalization to more challenging or previously unseen tasks compared to the RL-trained agents. Overall, our results demonstrate that meta-reinforcement learning provides a principled approach to induce exploration in language agents, enabling more robust adaptation to novel environments through learned exploration strategies.

Chenxiang Zhang, Alexander Theus, Damien Teney, Antonio Orvieto, Jun Pang, Sjouke Mauw

Model merging combines independent solutions with different capabilities into a single one while maintaining the same inference cost. Two popular approaches are _linear interpolation_, which simply averages multiple model weights, and _task arithmetic_, which combines task vectors obtained by the difference between finetuned and base models. While useful in practice, what properties make merging effective are poorly understood. This paper explores how the optimization dynamics affect the loss landscape geometry and its impact on merging success. We show that a single quantity -- the _effective noise scale_ -- unifies the impact of different optimizer components on model merging. Across architectures and datasets, merging success is a non-monotonic function of the effective noise scale, with a distinct optimum. Decomposing this quantity, we find that larger learning rates, stronger weight decay, smaller batch sizes, and data augmentation all independently modulate the effective noise scale and exhibit the same qualitative trend. Unlike prior work connecting optimizer noise to the flatness or generalization of _individual_ minima, we show that it also affects the _global_ loss landscape, predicting when independently trained solutions can be successfully merged. Our findings broaden the understanding of how optimization shapes the loss landscape geometry and its consequences for model merging, suggesting that training dynamics could be further manipulated to improve model merging.

Deep Learning · Graph Neural Networks

Joël Mathys, Henrik Christiansen, Federico Errica, Takashi Maruyama, Francesco Alesiani

Accurately modeling long-range dependencies in graph-structured data is critical for many real-world applications. However, incorporating long-range interactions beyond the nodes' immediate neighborhood in a $\textit{scalable}$ manner remains an open challenge for graph machine learning models. Existing benchmarks for evaluating long-range capabilities either cannot $\textit{guarantee}$ that their tasks actually depend on long-range information or are rather limited. Therefore, claims of long-range modeling improvements based on said performance remain questionable. We introduce the Long-Range Ising Model Graph Benchmark, a physics-based benchmark utilizing the well-studied Ising model whose ground truth $\textit{provably}$ depends on long-range dependencies. Our benchmark consists of ten datasets that scale from 256 to 65k nodes per graph, and provide controllable long-range dependencies through tunable parameters, allowing precise control over the hardness and ``long-rangedness". We provide model-agnostic evidence that local information is insufficient, further validating the design choices of our benchmark. Via experiments on classical message-passing architectures and graph transformers, we show that both perform far from the optimum, especially those with scalable complexity. Our goal is that our benchmark will foster the development of scalable methodologies that effectively model long-range interactions in graphs.

Social Aspects · Fairness, Equity, Justice and Safety

Ren Kishimoto, Rikiya Takehi, Koichi Tanaka, Yoji Tomita, Masahiro Nomura, Riku Togashi, Yuta Saito

On two-sided matching platforms such as online dating and recruiting, recommendation algorithms often aim to maximize the total number of matches. However, this objective creates an imbalance, where some users receive far too many matches while many others receive very few and eventually abandon the platform. Retaining users is crucial for many platforms, such as those that depend heavily on subscriptions. Some may use fairness objectives to solve the problem of match maximization. However, fairness in itself is not the ultimate objective for many platforms, as users do not suddenly reward the platform simply because exposure is equalized. In practice, where user retention is often the ultimate goal, casually relying on fairness will leave the optimization of retention up to luck. In this work, instead of maximizing matches or axiomatically defining fairness, we formally define the new problem setting of maximizing user retention in two-sided matching platforms. To this end, we introduce a dynamic learning-to-rank (LTR) algorithm called Matching for Retention (MRet). Unlike conventional algorithms for two-sided matching, our approach models user retention by learning personalized retention curves from each user’s profile and interaction history. Based on these curves, MRet dynamically adapts recommendations by jointly considering the retention gains of both the user receiving recommendations and those who are being recommended, so that limited matching opportunities can be allocated where they most improve overall retention. Naturally but importantly, empirical evaluations on synthetic and real-world datasets from a major online dating platform show that MRet achieves higher user retention, since conventional methods optimize matches or fairness rather than retention.

Deep Learning · Algorithms

Damien Teney, Liangze Jiang, Hemanth Saratchandran, Simon Lucey

Transformers are remarkably versatile and their design is largely consistent across a variety of applications. But are they optimal for any given task or dataset? The answer may be key for pushing AI beyond merely scaling current designs. **Method.** We present a method to optimize a transformer architecture for a given dataset, which we use as a tool to study optimal task-specific inductive biases. This method replaces the most important non-linearities (GeLUs,;softmax) with functions learned on held-out data. We then train the resulting architectures on other datasets, as a way to evaluate the compatibility between pairs of tasks. **Findings.** On algorithmic toy tasks, we identify new architectures with dramatic improvements in learning speed, in- and out-of-distribution generalization, and stability across seeds. The new designs prove very task-specific however, and indicate that these tasks require inductive biases very different from those of standard transformers. On code and language modeling datasets, we also find architectures with consistent, yet smaller improvements. These designs transfer much better across datasets and domains (English & computer code). **Implications.** Our results show that standard transformers are rarely a local optimum in the space of architectures. Simple alternatives can perform much better but sacrifice universality. This suggests that there may be room for improved architectures that better support multiple capabilities simultaneously, such as fluency and robust reasoning.

General Machine Learning · Representation Learning

Federico Errica, Henrik Christiansen, Viktor Zaverkin, Mathias Niepert, Francesco Alesiani

For almost 70 years, researchers have typically selected the width of neural networks’ layers either manually or through automated hyperparameter tuning methods such as grid search and, more recently, neural architecture search. This paper challenges the status quo by introducing an easy-to-use technique to learn an \textit{unbounded} width of a neural network's layer \textit{during training}. The method jointly optimizes the width and the parameters of each layer via standard backpropagation. We apply the technique to a broad range of data domains such as tables, images, text, sequences, and graphs, showing how the width adapts to the task's difficulty. A by product of our width learning approach is the easy truncation of the trained network at virtually zero cost, achieving a smooth trade-off between performance and compute resources. Alternatively, one can dynamically compress the network until performances do not degrade. In light of recent foundation models trained on large datasets, requiring billions of parameters and where hyper-parameter tuning is unfeasible due to huge training costs, our approach introduces a viable alternative for width learning.

General Machine Learning · Causality

Koichi Tanaka, Kazuki Kawamura, Takanori Muroi, Yusuke Narita, Yuki Sasamoto, Kei Tateno, Takuma Udagawa, Wei-Wei Du, Yuta Saito

Off-Policy Evaluation (OPE) is an important practical problem in algorithmic ranking systems, where the goal is to estimate the expected performance of a new ranking policy using only offline logged data collected under a different, logging policy. Existing estimators, such as the ranking-wise and position-wise inverse propensity score (IPS) estimators, require the data collection policy to be sufficiently stochastic and suffer from severe bias when the logging policy is deterministic. In this paper, we propose novel estimators, Click-based Inverse Propensity Score (CIPS) and Click-based Doubly Robust (CDR), which exploit the intrinsic stochasticity of user click behavior to address this challenge. Unlike existing methods that rely on the stochasticity of the logging policy, our approach uses click probability as a new form of importance weighting, enabling low-bias OPE even under deterministic logging policies where existing methods incur substantial bias. We provide theoretical analyses of the bias and variance properties of the proposed estimators and show, through synthetic and real-world experiments, that our estimators achieve significantly lower bias compared to strong baselines, particularly in settings with completely deterministic logging policies.

General Machine Learning · Representation Learning

Shujian Gao, Yuan Wang, Chenglong Ma, Xin Gao, Jiangtao Yan, Junzhi Ning, Cheng Tang, Changkai Ji, Huihui Xu, Wei Li 等

Concept Bottleneck Models (CBMs) achieve interpretability by interposing a human-understandable concept layer between perception and label prediction. We first identify that the condition of \textit{many-to-many} mapping is necessary for robust CBMs, a prerequisite that has been largely overlooked in previous approaches. While several recent methods have attempted to establish this relationship, we observe that they suffer from the fundamental issue of \textit{representation collapse}, where visual patch features degenerate into a low-rank subspace during training, severely degrading the quality of learned concept activation vectors, thus hindering both model interpretability and downstream performance. To address these issues, we propose Implicit Vector Quantization (IVQ), a lightweight regularizer that maintains high-rank, diverse representations throughout training. Rather than imposing a hard bottleneck via direct quantization, IVQ learns a codebook prior that anchors semantic information in visual features, allowing it to act as a proxy objective. To further exploit these high-rank concept-aware features, we propose Magnet Attention, which dynamically aggregates patch-level features into visual concept prototypes, explicitly modeling the many-to-many vision–concept correspondence. Extensive experimental results show that our approach effectively prevents representational collapse and achieves state-of-the-art performance on diverse benchmarks. Our experiments further probe the low-rank phenomenon in representational collapse, finding that IVQ mitigates the information bottleneck and yields cross-modal representations with clearer, more interpretable consistency. Code is available at \url{https://github.com/Daryl-GSJ/IVQ-CBM}.