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Deep Learning · Large Language Models

Xiyuan Zhou, Ruixi Zou, Xinlei Wang, Yuheng Cheng, Yan Xu, Junhua Zhao, Jinjin Gu

Engineering problem solving is central to real-world decision-making, requiring mathematical formulations that not only represent complex problems but also produce feasible solutions under data and physical constraints. Unlike mathematical problem solving, which operates on predefined formulations, engineering tasks demand open-ended analysis, feasibility-driven modeling, and iterative refinement. Although large language models (LLMs) have shown strong capabilities in reasoning and code generation, they often fail to ensure feasibility, which limits their applicability to engineering problem solving. To address this challenge, we propose EngiAgent, a multi-agent system with a fully connected coordinator that simulates expert workflows through specialized agents for problem analysis, modeling, verification, solving, and solution evaluation. The fully connected coordinator enables flexible feedback routing, overcoming the rigidity of prior pipeline-based reflection methods and ensuring feasibility at every stage of the process. This design not only improves robustness to diverse failure cases such as data extraction errors, constraint inconsistencies, and solver failures, but also enhances the overall quality of problem solving. Empirical results across four representative domains demonstrate that EngiAgent achieves substantial improvements in feasibility compared to prior approaches, establishing a new paradigm for feasibility-oriented engineering problem solving with LLMs. Our source code and data are available at https://anonymous.4open.science/r/EngiAgent-1C8A.

Deep Learning · Large Language Models

Yangxinyu Xie, Tao Wang, Soham Mallick, Yan Sun, Georgy Noarov, Mengxin Yu, Tanwi Mallick, Edgar Dobriban

While LLMs have seen substantial improvement in reasoning capabilities, they also sometimes overthink, generating unnecessary reasoning steps, particularly under uncertainty, given ill-posed or ambiguous queries. We introduce statistically principled early stopping methods that monitor uncertainty signals during generation to mitigate this issue. Our first approach is nonparametric and provides finite-sample guarantees on the probability of halting too early on well-posed queries. Our second approach is parametric: it models inter-arrival times of uncertainty keywords as a renewal process and applies sequential testing for stopping. We conduct empirical evaluations on reasoning tasks across several domains and models. Our results indicate that uncertainty-aware early stopping can improve both efficiency and reliability in LLM reasoning. The performance varies across domains, and we observe especially significant gains for math reasoning.

Deep Learning · Large Language Models

Zichong Li, Liming Liu, Chen Liang, Weizhu Chen, Tuo Zhao

The choice of optimizer significantly impacts the training efficiency and computational costs of large language models (LLMs). Recently, the Muon optimizer has demonstrated promising results by orthogonalizing parameter updates, improving optimization geometry through better conditioning. Despite Muon’s emergence as a candidate successor to Adam, the potential for jointly leveraging their strengths—has not been systematically explored. In this work, we bridge this gap by proposing NorMuon (Neuron-wise Normalized Muon), an optimizer that synergistically combines orthogonalization with neuron-level adaptive learning rates. Our analysis reveals that while Muon effectively reduces condition numbers, the resulting updates exhibit highly non-uniform neuron norms, causing certain neurons to dominate the optimization process. NorMuon addresses this imbalance by maintaining second-order momentum statistics for each neuron and applying row-wise normalization after orthogonalization, ensuring balanced parameter utilization while preserving Muon's conditioning benefits. To enable practical deployment at scale, we develop an efficient distributed implementation under the FSDP2 framework that strategically distributes orthogonalization computations across devices. Experiments across multiple model scales demonstrate that NorMuon consistently outperforms both Adam and Muon, achieving 21.74\% better training efficiency than Adam and 11.31\% improvement over Muon on 1.1B pretraining setting, while maintaining a comparable memory footprint to Muon. Our findings suggest that orthogonalization and adaptive learning rates are complementary rather than competing approaches, opening new avenues for optimizer design in large-scale deep learning.

Applications · Computer Vision

Xiaoyu Zhou, Jianwei Fei, Peipeng Yu, Jingchang Xie, Chong Cheng, Zhihua Xia

The rapid evolution of generative AI, from GANs to modern diffusion models, has resulted in increasingly subtle discriminative clues. These fine-grained signals are often overshadowed by dominant, high-fidelity image content (e.g., the main subject), limiting the reliability of existing detectors that predominantly rely on global representations. To address this challenge, we propose the Peak-Guided Calibration (PGC) framework. PGC introduces a novel strategy that aggregates salient features via a peak-focusing mechanism. Specifically, by employing a peak-sensitive aggregation that accentuates the most discriminative local clues, PGC leverages these critical signals to calibrate the global decision. This approach recovers subtle patterns that would otherwise be submerged in the global context. Furthermore, to better simulate real-world threats, we introduce the CommGen15 dataset, a challenging benchmark comprising samples from 15 commercial models. Extensive experiments demonstrate that PGC achieves state-of-the-art performance, surpassing existing detectors by +12.3% (Accuracy) on CommGen15, while setting new records on standard benchmarks, including GenImage (+2.1%), AIGI (+3.5%), and UniversalFakeDetect (+1.7%).

Applications · Computer Vision

Ziqing Zhang, Kai Liu, Zheng Chen, Xi Li, Yucong Chen, Bingnan Duan, Linghe Kong, Yulun Zhang

Real-world videos often extend over thousands of frames. Existing generative video super-resolution (VSR) approaches, however, face two persistent challenges when processing long sequences: (1) inefficiency due to the heavy cost of multi-step denoising for full-length sequences; and (2) poor consistency hindered by temporal decomposition that causes artifacts and discontinuities. To break these limits, we propose InfVSR, which reformulates VSR as an autoregressive-one-step-diffusion paradigm, and enables streaming inference with video diffusion priors. First, we adapt the pretrained DiT into a causal structure, maintaining both local and global coherence via rolling KV-cache and joint visual guidance. Second, we distill the diffusion process into a single step efficiently, with patch-wise pixel supervision and cross-chunk distribution matching. To fill the gap in long-form video evaluation, we build a new benchmark tailored for extended sequences and further introduce semantic-level metrics to comprehensively assess temporal consistency. Our method pushes the frontier of long-form VSR, achieves state-of-the-art quality with enhanced semantic consistency, and delivers up to 58x speed-up over existing methods such as MGLD-VSR. Code will be released soon.

Applications · Chemistry, Physics, and Earth Sciences

Jacopo Teneggi, SM Turzo, Tanya Marwah, Alberto Bietti, P. Douglas Renfrew, Vikram Mulligan, Siavash Golkar

Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks. Protein design provides a natural testbed: although machine learning (ML) methods achieve strong results, these are largely restricted to canonical amino acids and narrow objectives, leaving unfilled need for a generalist tool for broad design pipelines. We introduce Agent Rosetta, an LLM agent paired with a structured environment for operating Rosetta, the leading physics-based heteropolymer design software, capable of modeling non-canonical building blocks and geometries. Agent Rosetta iteratively refines designs to achieve user-defined objectives, combining LLM reasoning with Rosetta's generality. We evaluate Agent Rosetta on design with canonical amino acids, matching specialized models and expert baselines, and with non-canonical residues-where ML approaches fail-achieving comparable performance. Critically, prompt engineering alone often fails to generate Rosetta actions, demonstrating that environment design is essential for integrating LLM agents with specialized software. Our results show that properly designed environments enable LLM agents to make scientific software accessible while matching specialized tools and human experts.

Rajat Vadiraj Dwaraknath, Sungyoon Kim, Mert Pilanci

Sparse sketches such as the sparse Johnson–Lindenstrauss transform are a core primitive in randomized numerical linear algebra because they leverage random sparsity to reduce the arithmetic cost of sketching, while still offering strong approximation guarantees. Their random sparsity, however, is at odds with efficient implementations on modern GPUs, since it leads to irregular memory access patterns that degrade memory bandwidth utilization. Motivated by this tension, we pursue a sketch–kernel co-design approach: we design a new family of sparse sketches, BlockPerm-SJLT, whose sparsity structure is chosen to enable FlashSketch, a corresponding optimized CUDA kernel that implements these sketches efficiently. The design of BlockPerm-SJLT introduces a tunable parameter that explicitly trades off the tension between GPU-efficiency and sketching robustness. We provide theoretical guarantees for BlockPerm-SJLT under the oblivious subspace embedding (OSE) framework, and also analyze the effect of the tunable parameter on sketching quality. We empirically evaluate FlashSketch on standard RandNLA benchmarks, as well as an end-to-end ML data attribution pipeline called GraSS. FlashSketch pushes the Pareto frontier of sketching quality versus speed, across a range of regimes and tasks, and achieves a global geomean speedup of roughly $1.7 \times$ over the prior state-of-the-art GPU sketches.

Applications · Chemistry, Physics, and Earth Sciences

Shrimon Mukherjee, KISHALAY DAS, Partha Basuchowdhuri, Pawan Goyal, Niloy Ganguly

Fast and accurate prediction of crystal properties is a central challenge in new materials design. Graph Neural Networks and transformer-based models have emerged as powerful tools for this task due to their ability to encode the local structural environment of atoms within a crystal. However, these models are data hungry and in practice labeled data for crystal properties are very scarce. Pretrain–finetuning strategies, particularly those based on diffusion models, have shown promise in addressing these limitations. In this work, we introduce a novel latent-diffusion based pretraining framework CrysLDNet designed to mitigate the data scarcity issue. Our approach integrates a Variational Autoencoder (VAE) with a diffusion model during the pretraining stage. The VAE encoder maps 3D crystal structures into a smooth latent space, within which the diffusion process is applied. This latent diffusion pretraining enables the graph encoder to effectively capture structural and chemical semantics from large-scale unlabeled data, which can then be finetuned for specific property prediction tasks. Comprehensive experiments on popular DFT datasets for property prediction reveal that CrysLDNet significantly outperforms both training-from-scratch and pretrained baselines, with improvements of 4.26% and 4.90% on JARVIS and MP datasets. Additionally, the learned representations remain robust under sparse data conditions and are expressive enough to correct DFT errors when finetuned with limited experimental data.

Deep Learning · Graph Neural Networks

Yi Huang, Qingyun Sun, Jia Li, Xingcheng Fu, Jianxin Li

Relational prediction tasks are fundamental in many real-world applications, where data are naturally stored in relational databases (RDBs). Relational Deep Learning (RDL) addresses this problem by modeling RDBs as graphs and applying graph neural networks (GNNs) for end-to-end learning. However, graph construction in RDBs must satisfy the full-resolution property to preserve relational semantics, forcing most existing methods to rely on fixed graph structures that limit message passing flexibility and representation learning in downstream GNNs and decrease performance on downstream tasks. In this paper, we propose **FROG**, a **F**ull-**R**esolution and **O**ptimizable **G**raph Structure Learning framework for RDL that formulates relational structure learning as a learnable table role modeling problem, allowing tables to contribute as nodes and edges in message passing. We further design role-driven message passing mechanisms to capture relational semantics, enabling joint optimization of graph structure and GNN representations. To ensure semantic consistency, we introduce functional dependency constraints that regularize representations across table and entity levels. Extensive experiments demonstrate that our method outperforms existing approaches and reveal how table roles impact downstream tasks, offering new insights into graph construction for RDL.

Applications · Computer Vision

Weilun Feng, Mingqiang Wu, zhiliang chen, Chuanguang Yang, Haotong Qin, Yuqi Li, Xiaokun Liu, Guoxin Fan, Zhulin An, Libo Huang 等

SAM3D enables scalable, open-world 3D reconstruction from complex scenes, yet its deployment is hindered by prohibitive inference latency. In this work, we conduct the **first systematic investigation** into its inference dynamics, revealing that generic acceleration strategies are brittle in this context. We demonstrate that these failures stem from neglecting the pipeline's inherent multi-level **heterogeneity**: the kinematic distinctiveness between shape and layout, the intrinsic sparsity of texture refinement, and the spectral variance across geometries. To address this, we present **Fast-SAM3D**, a training-free framework that dynamically aligns computation with instantaneous generation complexity. Our approach integrates three heterogeneity-aware mechanisms: (1) *Modality-Aware Step Caching* to decouple structural evolution from sensitive layout updates; (2) *Joint Spatiotemporal Token Carving* to concentrate refinement on high-entropy regions; and (3) *Spectral-Aware Token Aggregation* to adapt decoding resolution. Extensive experiments demonstrate that Fast-SAM3D delivers up to **2.67$\times$** end-to-end speedup with negligible fidelity loss, establishing a new Pareto frontier for efficient single-view 3D generation.

Reinforcement Learning · Deep RL

Chen Jia

We propose to model text generation as a continuous-time latent dynamical process, where token generation is formulated as a Markov Decision Process whose internal state evolves via a neural ODE. This formulation bridges discrete token sequences and continuous semantic evolution, providing a theoretically grounded approach for coherent long-range generation. The framework is optimized via reinforcement learning, maximizing a composite objective that integrates task-specific rewards with knowledge distillation from a powerful pre-trained language model. Experiments demonstrate that our method, Continuous-Time Latent Language Model (CT-LLM), outperforms discrete baselines in generation coherence and long-context performance, offering a new paradigm for fluid and controllable language generation.

Deep Learning · Generative Models and Autoencoders

Jaemoo Choi, Yuchen Zhu, Wei Guo, Petr Molodyk, Bo Yuan, Jinbin Bai, Yi Xin, Molei Tao, Yongxin Chen

Reinforcement learning has been widely applied to diffusion and flow models for visual tasks such as text-to-image generation. However, these tasks remain challenging because diffusion models have intractable likelihoods, which creates a barrier for directly applying popular policy-gradient type methods. Existing approaches primarily focus on crafting new objectives built on already heavily engineered LLM objectives, using ad hoc estimators for likelihood, without a thorough investigation into how such estimation affects overall algorithmic performance. In this work, we provide a systematic analysis of the RL design space by disentangling three factors: i) policy-gradient objectives, ii) likelihood estimators, and iii) rollout sampling schemes. We show that adopting an evidence lower bound (ELBO) based model likelihood estimator, computed only from the final generated sample, is the dominant factor enabling effective, efficient, and stable RL optimization, outweighing the impact of the specific policy-gradient loss functional. We validate our findings across multiple reward benchmarks using SD 3.5 Medium, and observe consistent trends across all tasks. Our method improves the GenEval score from $0.24$ to $0.95$ in $90$ GPU hours, which is $4.6\times$ more efficient than FlowGRPO and $2\times$ more efficient than the SOTA method DiffusionNFT without reward hacking.

Probabilistic Methods · Monte Carlo and Sampling Methods

Yu Wang, Jie Ding, Jonathan Huggins

Tuning stochastic gradient methods such as stochastic gradient descent (SGD) and stochastic gradient Langevin dynamics (SGLD) for approximate sampling and uncertainty quantification remains challenging, particularly in relevant settings using a large batch size or when the model is misspecified. Existing theory that provides tuning guidance relies on continuous-time limits or strong statistical assumptions, which can become quantitatively inaccurate in these regimes. We address these shortcomings by proposing a new discrete-time approximations to SG(L)D with and without momentum, which enables accurate predictions of the stationary covariance, iterate average covariance, and integrated autocorrelation time. Moreover, we prove quantitative, non-asymptotic error bounds showing that these estimates are sufficiently accurate for practical tuning and uncertainty quantification. Numerical experiments demonstrate that our theory yields improved tuning guidance across a range of models and data-generating distributions where existing approaches fail, including when using the $\beta$-divergence rather than log-loss to obtain statistically robust inferences.

Deep Learning · Large Language Models

Ziyi Wang, Haonan Jin, Zian Wang, Wendong Wang, Lanshan Zhang

Small language models (SLMs) are attractive for agent deployment, but they struggle to reliably retain and reuse decision-relevant state information over long interactions. This issue is exacerbated when working memory is maintained via unstructured natural-language summarization. Some recent work addresses this limitation by fine-tuning or distilling smaller models to better construct and utilize working memory, but such approaches typically incur substantial additional training cost and require continuous data construction. We present a training-free working-memory framework for SLM-based agents that makes decision-relevant state explicit: conditioned on the active (sub)goal, the agent maintains a compact information state needed for progress assessment and the currently effective action set. Our approach decomposes tasks into subgoals and organizes memory hierarchically into task-level global memory and subtask-level local memory, where local memory directly conditions SLM action selection and is updated from new observations. To instantiate goal-conditioned memories without parameter updates, we introduce an offline LLM-based induction pipeline that builds a reusable schema once per task family from a small number of representative traces. Training-free refers to no parameter updates of the deployed SLM and no online LLM calls; we only use a one-time offline LLM-based schema induction per task family. On ALFWorld valid\_unseen, a 4B SLM achieves 0.910 success, while representative prompting and prior working-memory baselines under the same setting remain below 0.320.

Probabilistic Methods · Monte Carlo and Sampling Methods

Xiaotong Ji, Rasul Tutunov, Matthieu Zimmer, Haitham Bou Ammar

Reinforcement learning (RL) post-training is a dominant approach for improving the reasoning performance of large language models (LLMs), yet growing evidence suggests that its gains arise primarily from distribution sharpening rather than the acquisition of new capabilities. Recent work has shown that sampling from the power distribution of LLMs using Markov chain Monte Carlo (MCMC) can recover performance comparable to RL post-training without relying on external rewards; however, the high computational cost of MCMC makes such approaches impractical for widespread adoption. In this work, we propose a theoretically grounded alternative that eliminates the need for iterative MCMC. We derive a novel formulation showing that the global power distribution can be approximated by a token-level scaled low-temperature one, where the scaling factor captures future trajectory quality. Leveraging this insight, we introduce a training-free and verifier-free algorithm that sharpens the base model's generative distribution autoregressively. Empirically, we evaluate our method on math, QA, and code tasks across four LLMs, and show that our method matches or surpasses one-shot GRPO without relying on any external rewards, while reducing inference latency by over $10\times$ compared to MCMC-based sampling.

General Machine Learning · Evaluation

Yachen Gao, Xinwei Sun, Yikai Wang, Ye Shi, Jingya Wang, Jianfeng Feng, Yanwei Fu

Conditional generative models have recently achieved remarkable success in various applications. However, a suitable metric for evaluating the reliability of these models, which takes into account their inherent uncertainty, is still lacking. Existing metrics, which typically assess a single output, may fail to capture the variability or potential risks in generation. In this paper, we propose a novel evaluation metric called \emph{reliability score} based on conformal prediction, which measures the worst-case performance within the prediction set at a pre-specified confidence level. However, computing this score is challenging due to the high-dimensional nature of the output space and the nonconvexity of both the metric function and the prediction set. To efficiently compute this score, we introduce Conformal ReLiability (CReL), a framework that can \textbf{(i)} construct the prediction set with desired coverage; and \textbf{(ii)} accurately optimize the reliability score within the constructed prediction set. We provide theoretical results on coverage and demonstrate empirically that our method produces more informative prediction sets than existing approaches. Experiments on synthetic data and the image-to-text and text-to-image tasks further demonstrate the interpretability of our new metric, and the validity and effectiveness of our computational framework.

Probabilistic Methods · Bayesian Models and Methods

Shaorong Zhang, Rob Brekelmans, Greg Ver Steeg

Diffusion Posterior Sampling (DPS) provides a principled Bayesian approach to inverse problems by sampling from $p(x_0 \mid y)$. While posterior sampling is valuable for capturing uncertainty and multi-modality, many classical and practical inverse problem settings ultimately prioritize accurate point estimation—most notably the MAP estimator, which has long served as a standard reconstruction objective in imaging and scientific applications. We introduce Local MAP Sampling (LMAPS), a new inference framework that iteratively solving local MAP subproblems along the diffusion trajectory. This perspective clarifies their connection to global MAP and DPS, offering a unified probabilistic interpretation for optimization-based methods. Building on this foundation, we develop practical algorithms with a covariance approximation motivated by Gaussian prior assumption, a reformulated objective for stability and interpretability. Across a broad set of image restoration and scientific tasks, LMAPS achieves state-of-the-art performance.

Deep Learning · Generative Models and Autoencoders

Mikhail Persiianov, Arip Asadulaev, Nikita Andreev, Nikita Starodubcev, Dmitry Baranchuk, Anastasis Kratsios, Evgeny Burnaev, Aleksandr Korotin

Learning conditional distributions $\pi^\star(\cdot|x)$ is a central problem in machine learning, which is typically approached via supervised methods with paired data $(x,y) \sim \pi^\star$. However, acquiring paired data samples is often challenging, especially in problems such as domain translation. This necessitates the development of *semi-supervised* models that utilize both limited paired data and additional unpaired i.i.d. samples $x \sim \pi^\star_x$ and $y \sim \pi^\star_y$ from the marginal distributions. The usage of such combined data is complex and often relies on heuristic approaches. To tackle this issue, we propose a new learning paradigm that integrates both paired and unpaired data seamlessly using data likelihood maximization techniques. We demonstrate that our approach also connects intriguingly with inverse entropic optimal transport (OT). This finding allows us to apply recent advances in computational OT to establish an *end-to-end* learning algorithm to get $\pi^\star(\cdot|x)$. In addition, we derive the universal approximation property, demonstrating that our approach can theoretically recover true conditional distributions with arbitrarily small error. Finally, we demonstrate through empirical tests that our method effectively learns conditional distributions using paired and unpaired data simultaneously.

Applications · Computer Vision

Benno Krojer, Perampalli Shravan Nayak, Oscar Mañas, Vaibhav Adlakha, Desmond Elliott, Siva Reddy, Marius Mosbach

Transforming a large language model (LLM) into a vision-language model (VLM) can be achieved by mapping the visual tokens from a vision encoder into the embedding space of an LLM. Intriguingly, this mapping can be as simple as a shallow MLP transformation. To understand why LLMs can so readily process visual tokens, we need interpretability methods that reveal what is encoded in the visual token representations at *every* layer of LLM processing. In this work, we introduce LatentLens, a novel approach for mapping latent representations to descriptions in natural language. LatentLens encodes a large text corpus and stores contextualized token representations for each token in that corpus. Visual token representations are then compared to these contextualized representations and the top-$k$ nearest neighbor representations serve as descriptions of the visual token. We evaluate this method on 10 different VLMs, showing that commonly used methods, such as LogitLens, substantially underestimate the interpretability of visual tokens. With LatentLens instead, the majority of visual tokens are interpretable across all studied models and all layers. Qualitatively, we show that the descriptions produced by LatentLens are semantically meaningful and provide more fine-grained interpretations for humans compared to individual tokens. More broadly, our findings contribute new evidence on the alignment between vision and language representations and open up new directions for analyzing the latent representations of LLMs.

General Machine Learning · Scalable Algorithms

Haike Xu, Sandeep Silwal, Piotr Indyk

We propose a new ``bi-metric'' framework for designing nearest neighbor data structures. Our framework assumes two dissimilarity functions: a ground-truth metric that is accurate but expensive to compute, and a proxy metric that is cheaper but less accurate. In both theory and practice, we show how to construct data structures using only the proxy metric such that the query procedure achieves the accuracy of the expensive metric, while only using a limited number of calls to both metrics. Our theoretical results instantiate this framework for two popular nearest neighbor search algorithms: DiskANN and Cover Tree. In both cases we show that, as long as the proxy metric used to construct the data structure approximates the ground-truth metric up to a bounded factor, our data structure achieves arbitrarily good approximation guarantees with respect to the ground-truth metric. On the empirical side, we apply the framework to the text retrieval problem with two dissimilarity functions evaluated by ML models with vastly different computational costs. We observe that for almost all the large data sets in the BEIR benchmark, our approach achieves a considerably better accuracy-efficiency tradeoff than the alternatives, such as retrieve-then-rerank.