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Probabilistic Methods · Everything Else

Sacha Braun, David Holzmüller, Michael Jordan, Francis Bach

Evaluating conditional coverage remains one of the most persistent challenges in assessing the reliability of predictive systems. Although conformal methods can give guarantees on marginal coverage, no method can guarantee to produce sets with correct conditional coverage, leaving practitioners without a clear way to interpret local deviations. To overcome sample-inefficiency and overfitting issues of existing metrics, we cast conditional coverage estimation as a classification problem. Conditional coverage is violated if and only if any classifier can achieve lower risk than the target coverage. Through the choice of a (proper) loss function, the resulting risk difference gives a conservative estimate of natural miscoverage measures such as L1 and L2 distance, and can even separate the effects of over- and under-coverage, as well as handle non-constant target coverages. We call the resulting family of metrics excess risk of the target coverage (ERT). We show experimentally that the use of modern classifiers provides much higher statistical power than simple classifiers underlying established metrics like CovGap. Additionally, we use our metric to benchmark different conformal prediction methods. Finally, we release an open-source package for ERT as well as previous conditional coverage metrics. Together, these contributions provide a new lens for understanding, diagnosing, and improving the conditional reliability of predictive systems.

Deep Learning · Large Language Models

Haoyu Wang, yifan shang, Zhongxiang Sun, Weijie Yu, Xiao Zhang, Jun Xu

Continual Pre-Training (CPT) is essential for enabling Language Models (LMs) to integrate new factual knowledge without erasing old. While classical CPT techniques like data replay have become the standard paradigm, the mechanisms underlying how LMs acquire and retain facts over time, termed as continual Factual Knowledge Acquisition (cFKA), remain unclear. In this work, we present a theoretical framework that characterizes the training dynamics of cFKA using a single-layer Transformer with linear attention, offering a unified explanation for the behavior of popular CPT methods. Our analysis reveals that regularization-based methods merely adjust the convergence rate of parameters without altering the inherent forgetting tendency, whereas data replay methods shift convergence dynamics and stabilize pretrained knowledge. Building on these insights, we propose a novel generative data replay approach, called Selecting Tokens via attentiOn Contribution (STOC), which identifies influential factual snippets to guide replay generation. Extensive experiments on both synthetic and real-world datasets validate our theoretical findings and demonstrate that STOC effectively enhances cFKA by mitigating catastrophic forgetting.

Deep Learning · Large Language Models

Kaiyu Huang, Xingyu Wang, Mingze Kong, Zhubo Shi, Yuqian Hou, Hong Xu, Zhongxiang Dai, Minchen Yu, Qingjiang Shi

In real-world deployments of large language models (LLMs), balancing inference quality and computational cost has become a central challenge. Existing approaches tackle this trade-off along two largely independent dimensions: model routing, which switches among models of different scales to match request complexity, and test-time scaling (TTS), which adjusts inference-time compute within a fixed model for fine-grained control. However, this decoupled design introduces inherent limitations. Model routing yields coarse-grained, discrete performance changes due to the sparse set of model scales, while single-model TTS often encounters capacity ceilings and exhibits diminishing returns as compute increases. Moreover, treating the two mechanisms separately restricts adaptability in dynamic inference environments. To overcome these limitations, we introduce *Unified Inference Scaling (UIS)*, which unifies model routing and TTS in a single optimization space. Building on this formulation, we propose UniScale, an online framework that models adaptive UIS as a contextual multi-armed bandit problem and learns inference policies via LinUCB. The framework incorporates efficiency-aware learning and cost modeling to ensure stable and scalable optimization over high-dimensional action spaces. Evaluation shows that UniScale effectively exploits the synergy in the UIS space to deliver a fine-grained and consistently better quality-cost trade-off across diverse, dynamic inference scenarios.

Deep Learning · Large Language Models

Xiang Li, Liping Yi, Mingze Kong, Min Zhang, Zhongxiang Dai, Qinghua Hu

Social simulation provides a compelling testbed for studying social intelligence, where agents interact through multi-turn dialogues under evolving contexts and strategically adapting opponents. Such environments are inherently non-stationary, requiring agents to dynamically adjust their strategies over time. However, most Large Language Model (LLM) based social agents rely on static personas, while existing approaches for enhancing social intelligence, such as offline reinforcement learning or external planners, are ill-suited to these settings, typically assuming stationarity and incurring substantial training overhead. To bridge this gap, we propose **ALSO** (**A**dversarial on**L**ine **S**trategy **O**ptimization), the first framework for online strategy optimization in multi-agent social simulation. ALSO advances social adaptation through two key contributions. (1) ALSO formulates multi-turn interaction as an adversarial bandit problem, where combinations of static personas and dynamic strategy instructions are treated as arms, providing a principled solution to non-stationarity without relying on environmental stability assumptions. (2) To predict rewards and generalize sparse feedback in multi-turn dialogues, ALSO introduces a lightweight neural surrogate to predict rewards from interaction histories, enabling sample-efficient exploration and continuous online adaptation. Experiments on the Sotopia benchmark demonstrate that ALSO consistently outperforms static baselines and existing optimization methods in dynamic environments, validating the effectiveness of adversarial online strategy optimization for building robust social agents. The codes of ALSO are available at https://anonymous.4open.science/r/ALSO-67D5/

Reinforcement Learning · Multi-agent

Shengji Tang, Weihao Lin, Peng Ye, Jingqi Ye, Hao Li, Yiqun Zhang, Xiaosong Wang, Bo Zhang, Shuyue Hu, Tao Chen 等

Large Language Models (LLMs) have rapidly advanced, with Gemini-3-Pro setting a new performance milestone. In this work, we explore collective intelligence as an alternative to monolithic scaling, and demonstrate that open-source LLMs' collaboration can surpass Gemini-3-Pro. We first revisit LLM routing and aggregation at scale and identify three key bottlenecks: (1) current train-free routers are limited by a query-based paradigm focusing solely on textual similarity; (2) recent aggregation methods remain largely static, failing to select appropriate aggregators for different tasks; (3) the complementarity of routing and aggregation remains underutilized. To address these problems, we introduce JiSi, a novel framework designed to release the full potential of LLMs' collaboration through three innovations: (1) Query-Response Mixed Routing capturing both semantic information and problem difficulty; (2) Support-Set-based Aggregator Selection jointly evaluating the aggregation and domain capacity of aggregators; (3) Adaptive Routing-Aggregation Switch dynamically leveraging the advantages of routing and aggregation. Comprehensive experiments on nine benchmarks demonstrate that JiSi can surpass Gemini-3-Pro with only 47% costs by orchestrating ten open-source LLMs, while outperforming mainstream baselines. It suggests that collective intelligence represents a novel path towards Artificial General Intelligence (AGI).

Chenxing Wei, Hong Wang, Ying He, Zhongxiang Dai, Bo Jiang, Fei Yu, Yao Shu

Test-time policy adaptation for multi-turn interactions (T$^2$PAM) is essential for aligning Large Language Models (LLMs) with dynamic user needs during inference time. However, existing paradigms commonly treat test-time adaptation as a single-axis problem, either purely refining instructions (Prompt Engineering) or only adjusting weights (Test-Time Training), ignoring that interaction failures stem from a coupled mix of ambiguity and incapacity. We argue that these two optimization paths are not merely additive but synergistic: semantic clarity acts as a pre-conditioner for effective parameter updates. To this end, we propose ROSA2, a framework that reformulates interaction as a joint optimization problem over the heterogeneous space of Words and Weights. By mathematically decomposing the error signal, ROSA2 utilizes textual gradients to rectify intent ambiguity and parameter updates to bridge capability gaps. Theoretically, we prove that this co-adaptation strictly reduces the required parameter shift for convergence. Empirically, ROSA2 outperforms state-of-the-art baselines by 30\% on MATH while reducing interaction turns by 40\%, demonstrating that refining the context unlocks the true potential of parameter updates.

Applications · Health / Medicine

Dexiong Chen, Andrei Manolache, Mathias Niepert, Karsten Borgwardt

Classifying protein topology is essential for deciphering biological function, but progress is held back by the lack of large-scale benchmarks that avoid duplicates and by models that do not scale well. We introduce TEDBench, a large-scale, non-redundant benchmark for protein fold classification constructed from the Encyclopedia of Domains (TED) and Foldseek-clustered AlphaFold structures. We show that on TEDBench, current protein representation learning methods either require very large models or fail to deliver strong performance. To address this challenge, we propose Masked Invariant Autoencoders (MiAE), a self-supervised framework for protein structure representation learning. MiAE uses an extremely high masking ratio of up to 90% with an $\mathrm{SE(3)}$-invariant encoder and a lightweight decoder that reconstructs backbone coordinates from the latent representation and mask tokens. MiAE scales well and outperforms supervised counterparts and state-of-the-art baselines on TEDBench, establishing a strong recipe for protein fold classification. To test transfer beyond AlphaFold structures, we further benchmark on a curated dataset from experimental structures of CATH 4.4. We will release TEDBench and model checkpoints.

Deep Learning · Large Language Models

Jian Mu, Tianyi Lin, Chengwei Qin, Zhongxiang Dai, Yao Shu

Large language models are increasingly deployed in multi-turn interactive settings where users or environments can iteratively provide lightweight feedback. Unfortunately, optimizing such behavior presents a sharp dilemma in practice: online reinforcement learning is able to effectively address multi-turn dynamics but is prohibitively expensive due to the cost of generating full correction trajectories at every update, whereas offline supervised fine-tuning (SFT) is efficient but suffers from distribution shift and behavioral collapse. To this end, we novelly propose DRIFT (Decoupled Rollouts and Importance-Weighted Fine-Tuning), a framework that operationalizes the theoretical insight that the KL-regularized RL objective is mathematically equivalent to importance-weighted supervised learning. DRIFT decouples rollout from optimization by sampling offline interaction trajectories from a fixed reference policy, deriving return-based importance weights, and optimizing the policy via weighted SFT on the resulting dataset. Empirically, we demonstrate that DRIFT matches or exceeds the performance of multi-turn reinforcement learning baselines while maintaining the training efficiency and simplicity of standard supervised fine-tuning.

Deep Learning · Foundation Models

Tejas Krishnan, Sumeet Motwani, Charles London, Suhaas Bhat, Huitian Jiao, Phil Torr, Riashat Islam, Christopher Summerfield, Christian Schroeder de Witt, Qilong Gu 等

Reinforcement learning with verifiable rewards (RLVR) on foundation models has led to significant improvements in math and code generation. Extending these gains to open-ended domains remains challenging: ground-truth verification is unavailable, human annotation is expensive, and learnt reward models are prone to reward hacking. We introduce Rubric Curriculum RL (RcRL), a self-improvement method for creative short-fiction writing that requires no new data, human annotations, or stronger teacher models. RcRL exploits the generation-verification gap: it is easier to judge whether work is creative than to produce something creative. While this gap exists across open-ended domains, exploiting it for RL is challenging due to reward hacking. During training, we use pairwise preferences against a curriculum of rubric criteria, which provides a more stable signal than absolute scoring while reducing reward hacking against a stationary objective. Unlike baseline methods, which plateau or collapse within a few dozen steps, our approach preserves output entropy and shows improvements over 1000+ training steps. In human evaluations, RcRL-trained models achieve a 70.5% win rate and demonstrate consistent gains across multiple creative writing benchmarks and judges.

Deep Learning · Large Language Models

Pouya Behzadifar, Parshin Shojaee, Sanchit Kabra, Kazem Meidani, Chandan Reddy

Finding mathematical relations underlying natural phenomena is a fundamental task in scientific discovery. Recent advances in evolutionary search with Large Language Models (LLMs) show great promise by leveraging their embedded scientific knowledge. However, discovering governing equations remains challenging due to vast combinatorial hypothesis spaces with exponentially many possible relations. Existing LLM-based approaches treat LLMs as static hypothesis generators unaware of the observed scientific system, leading to suboptimal and inefficient exploration that over-relies on internal priors. To address this, we introduce \emph{Decompose, Adapt, and Evolve} (\textbf{DecAEvolve}), a framework that combines granular feedback from symbolic term decomposition with LLM refinement through reinforcement learning fine-tuning. DecAEvolve unifies symbolic decomposition with test-time RL adaptation, enabling adaptive rather than static hypothesis generation. Our experiments across diverse scientific benchmarks demonstrate that DecAEvolve significantly improves both the accuracy of discovered equations and the efficiency of the discovery process, reducing error by up to an order of magnitude compared to state-of-the-art baselines.

Deep Learning · Generative Models and Autoencoders

Raghav Kansal, David Crair, Nghia Nguyen, Scott Pope, Bradley Parry

Flow matching (FM) has emerged as a powerful framework for learning dynamic transport maps between two empirical distributions. However, less explored is the setting with intermediate observed marginals that can help constrain the flows between the endpoints. This "multimarginal" regime is central to modeling temporal evolution in dynamical systems in many scientific domains that can sample sequential distributions, such as biology and meteorology. We tackle this problem with a novel approach that leverages the connection between FM and dynamic optimal transport (OT), introducing time-dependent potential terms in the dynamic OT action that can steer the flow towards the intermediate marginals. By extending the conditional FM learning target to incorporate these potentials, we derive an efficient, simulation-free algorithm for multimarginal FM that offers considerable flexibility in the spatiotemporal dynamics of the learned flows. We demonstrate state-of-the-art performance of OT-potential FM (OTP-FM) on diverse scientific datasets.

Applications · Neuroscience, Cognitive Science

Louis Schiekiera, Max Zimmer, Christophe Roux, Sebastian Pokutta, Fritz Günther

We investigate the extent to which an LLM’s hidden-state geometry can be recovered from its behavior in psycholinguistic experiments. Across eight instruction-tuned transformer models, we run two experimental paradigms---similarity-based forced choice and free association---over a shared 5,000-word vocabulary, collecting 17.5M+ trials to build behavior-based similarity matrices. Using representational similarity analysis, we compare behavioral geometries to layerwise hidden-state similarity and benchmark against FastText, BERT, and cross-model consensus. We find that forced-choice behavior aligns substantially more with hidden-state geometry than free association. In a held-out-words regression, behavioral similarity (especially forced choice) predicts unseen hidden-state similarities beyond lexical baselines and cross-model consensus, indicating that behavior-only measurements retain recoverable information about internal semantic geometry. Finally, we discuss implications for the ability of behavioral tasks to uncover hidden cognitive states.

Jacob Bamberger, Adam Gosztolai, Pierre Vandergheynst, Michael Bronstein, Iolo Jones

High-dimensional datasets often concentrate near low-dimensional structures, but estimating their geometry from samples typically relies on graphs and kernels that scale poorly with dataset size and dimension. We propose **Riemannian metric matching**: a denoising probabilistic framework for learning the Riemannian geometry of data using neural networks. Specifically, we learn the *carré du champ* operator, which, using diffusion geometry, gives us access to the Riemannian geometry toolkit for downstream machine learning and statistical tasks. Our key observation is that the carré du champ operator can be formulated as a conditional expectation over random perturbations of the data, which can be exploited for sample-wise training and constant cost, amortized inference without explicit kernel construction. To the best of our knowledge, we provide the first neural surrogate that estimates the underlying Riemannian geometry of data with a provable consistency guarantee in the large data limit. Empirically, metric matching rivals or improves the accuracy of $k$-NN-based diffusion geometry estimators, while enabling amortized inference that is up to $400\times$ faster, and supports graph-free geometric analysis on high-dimensional images where nearest neighbors break down.

Zanlin Ni, Shenzhi Wang, Yang Yue, Tianyu Yu, Weilin Zhao, Yeguo Hua, Tianyi Chen, Jun Song, YuCheng, Bo Zheng 等

Diffusion Large Language Models (dLLMs) break the rigid left-to-right constraint of traditional LLMs, enabling token generation in arbitrary orders. Intuitively, this flexibility implies a solution space that strictly supersets the fixed autoregressive trajectory, theoretically unlocking superior reasoning potential. Indeed, for specific constraint satisfaction tasks (e.g., sudoku puzzles), this capability has proven to be highly advantageous. However, in this paper, we reveal that for general reasoning tasks (e.g., mathematics and coding), arbitrary order generation may in fact limit the reasoning potential of dLLMs. We find that dLLMs tend to exploit this order flexibility to bypass high-uncertainty tokens that are crucial for exploration, leading to a premature collapse of solution coverage. This observation motivates a rethink of RL approaches for dLLMs, where considerable complexities, such as handling combinatorial trajectories and intractable likelihoods, are often devoted to preserving this flexibility. We demonstrate that effective reasoning can be better elicited by simply forgoing arbitrary order and applying standard Group Relative Policy Optimization (GRPO) instead. Our approach, **JustGRPO**, is minimalist yet surprisingly effective (e.g., 89.1% accuracy on GSM8K) while fully retaining the parallel decoding ability of dLLMs.

General Machine Learning · Transfer, Multitask and Meta-learning

Qi Ma, Chen-Yang Wang, Dehong Gao, Deng-Ping Fan

Prompt learning for vision-language models (VLMs) primarily follows end-to-end or decoupled routes to balance base and new task performance, but suffers a fundamental bottleneck: sample-wise optimization within task-specific feature spaces traps models in local optima, hindering global optimality. To address this, we identify a key insight that VLMs can be prompted within a Coupled Prompt Field-a shared space where base and new tasks are mutually constrained-and present AlignedNorm, which enforces the field coupling. By dynamically aligning the norms of prompts to VLMs' native scale, our method enables joint optimization of both tasks. Without complex designs, our method matches leading decoupled approaches on 15 datasets across 4 experimental settings, offering both a new perspective and a practical solution to the local-optima dilemma in prompt learning.

Ishaan Singh Chandok, Core Francisco Park

Scientific data annotation, such as tracking animals in video or proofreading neural reconstructions, remains bottlenecked by the “last mile” problem: even with strong automation, verification and correction consume substantial human effort. Standard approaches train models to directly predict annotations, discarding the rich supervision in how experts navigate, click, verify, and correct. We introduce a framework for studying behavioral cloning on scientific annotation: 9 synthetic tasks paired with synthetic annotations that simulate realistic human strategies including exploration, mistake correction, and strategic decision-making. Our experiments reveal several findings. First, skills emerge hierarchically: models learn GUI mechanics before task-critical decisions, and commit fewer mistakes than the training data while retaining the ability to correct errors when they occur. Second, scaling models on multi-task behavioral cloning shows that larger models are more data efficient, but exhibit worse decision-making despite similar placement accuracy. Third, multi-task pretraining enables efficient fine-tuning to new tasks, while training from scratch fails entirely. Fourth, linear probes reveal that models internally represent latent variables of the annotation process such as task phase and data position; interestingly, we find a shared mistake representation that generalizes across different annotation tasks. Overall, our framework establishes systematic benchmarks and identifies key bottlenecks, providing a foundation for scaling behavioral cloning to real-world scientific data annotation.

Deep Learning · Large Language Models

Zanlin Ni, Shenzhi Wang, Yang Yue, Tianyu Yu, Weilin Zhao, Yeguo Hua, Tianyi Chen, Jun Song, YuCheng, Bo Zheng 等

Diffusion Large Language Models (dLLMs) break the rigid left-to-right constraint of traditional LLMs, enabling token generation in arbitrary orders. Intuitively, this flexibility implies a solution space that strictly supersets the fixed autoregressive trajectory, theoretically unlocking superior reasoning potential. Indeed, for specific constraint satisfaction tasks (e.g., sudoku puzzles), this capability has proven to be highly advantageous. However, in this paper, we reveal that for general reasoning tasks (e.g., mathematics and coding), arbitrary order generation may in fact limit the reasoning potential of dLLMs. We find that dLLMs tend to exploit this order flexibility to bypass high-uncertainty tokens that are crucial for exploration, leading to a premature collapse of solution coverage. This observation motivates a rethink of RL approaches for dLLMs, where considerable complexities, such as handling combinatorial trajectories and intractable likelihoods, are often devoted to preserving this flexibility. We demonstrate that effective reasoning can be better elicited by simply forgoing arbitrary order and applying standard Group Relative Policy Optimization (GRPO) instead. Our approach, **JustGRPO**, is minimalist yet surprisingly effective (e.g., 89.1% accuracy on GSM8K) while fully retaining the parallel decoding ability of dLLMs.

General Machine Learning · Everything Else

CHEN WANG, Yongli Hu, Huajie Jiang, Kan Guo, Tengfei Liu, Junbin Gao, Yanfeng Sun, Baocai Yin

We reconceptualize Personalized Multimodal Federated Learning (PMFL) by treating missing modalities as intrinsic structural identities that constrain each client to a distinct Riemannian submanifold, rather than deficiencies to be compensated. To resolve the tension between identity preservation and cross-client collaboration, we cast PMFL as an identity-aware potential game and seek a geometry-consistent equilibrium instead of a single full-modality global optimum. We propose GeoEvo, which realizes this equilibrium via Fisher--Riemannian evolutionary dynamics: Natural Evolution Strategies for curvature-adaptive local exploration and subspace-constrained particle swarm updates for symbiotic knowledge transfer. GeoEvo admits a Lyapunov potential and, with a monotone acceptance rule, guarantees potential dissipation; in non-convex regimes it achieves an $O(1/\sqrt{T})$ stationarity rate, implying convergence to first-order Nash equilibria, and empirically improves personalization and robustness across diverse modality-missing identities.

Applications · Chemistry, Physics, and Earth Sciences

Guoze Sun, Tianya Miao, Haoyang Huang, Huaguan Chen, Han Wan, Rui Zhang, Hao Sun

Geometry is central to PDE-governed systems, motivating shape optimization and inversion. Classical pipelines conduct costly forward simulation with geometry processing, requiring substantial expert effort. Neural surrogates accelerate forward analysis but do not close the loop because gradients from objectives to geometry are often unavailable. Existing differentiable methods either rely on restrictive parameterizations or unstable latent optimization driven by scalar objectives, limiting interpretability and part-wise control. To address these challenges, we propose Geometry-Aware Neural Optimizer (GANO), an end-to-end differentiable framework that unifies geometry representation, field-level prediction, and automated optimization/inversion in a single latent-space loop. GANO encodes shapes with an auto-decoder and stabilizes latent updates via a denoising mechanism, and a geometry-injected surrogate provides a reliable gradient pathway for geometry updates. Moreover, GANO supports part-wise control through null-space projection and uses remeshing-free projection to accelerate geometry processing. We further prove that denoising induces an implicit Jacobian regularization that reduces decoder sensitivity, yielding controlled deformations. Experiments on three benchmarks spanning 2D Helmholtz, 2D airfoil, and 3D vehicles show state-of-the-art accuracy and stable, controllable updates, achieving up to $+55.9\%$ lift-to-drag improvement for airfoils and $\sim 7\%$ drag reduction for vehicles.

Deep Learning · Large Language Models

Karanpartap Singh, Neil Band, Ehsan Adeli

As the cost of pretraining large language models grows, there is continued interest in strategies to improve learning efficiency during this core training stage. Motivated by cognitive development, where humans gradually build knowledge as their brains mature, we propose Curriculum-Guided Layer Scaling (CGLS), a framework for compute-efficient pretraining that synchronizes increasing data difficulty with model growth through progressive layer stacking (i.e. gradually adding layers during training). At the 100M parameter scale, using a curriculum transitioning from synthetic short stories to general web data, CGLS outperforms baseline methods on the question-answering benchmarks PIQA and ARC. Pretraining at the 1.2B scale, we stratify the DataComp-LM corpus with a DistilBERT-based classifier and progress from general text to highly technical or specialized content. Our results show that progressively increasing model depth alongside sample difficulty leads to better generalization and zero-shot performance on various downstream benchmarks. Altogether, our findings demonstrate that CGLS unlocks the potential of progressive stacking, offering a simple yet effective strategy for improving generalization on knowledge-intensive and reasoning tasks.