论文检索

Deep Learning · Generative Models and Autoencoders

Guangxin He, Shen Nie, Fengqi Zhu, Yuankang Zhao, Tianyi Bai, Ran Yan, Jie Fu, Chongxuan Li, Binhang Yuan

Diffusion LLMs have attracted growing interest, with plenty of recent work emphasizing their great potential in various downstream tasks; yet the long‑context behavior of diffusion LLMs remains largely uncharted. We present a case study of post‑training techniques for extending the context window of diffusion LLMs (i.e., LLaDA) without retraining from scratch. We show that a simple modification to the standard Rotary Positional Embeddings (RoPE) extension effectively accommodates the probabilistic modeling inherent in the diffusion process, enabling stable scaling to longer context ranges. We further compare masking strategies used during post‑training and analyze their impact on optimization stability and long‑range recall. Instantiating these insights, we introduce UltraLLaDA, a diffusion LLM with a 128K‑token context window that, in our empirical evaluation on long‑context tasks, significantly outperforms training‑free baselines. Our experimental results highlight the special positional extension as a key lever for scaling diffusion LLMs to extended contexts and offer practical guidance for practitioners seeking 128K‑scale context via efficient post‑training.

Theory · Learning Theory

Matthias Frey, Jingge Zhu, Michael Gastpar

We present a family of novel block-sample MAC-Bayes bounds (mean approximately correct). While PAC-Bayes bounds (probably approximately correct) typically give bounds for the generalization error that hold with high probability, MAC-Bayes bounds have a similar form but bound the expected generalization error instead. The family of bounds we propose can be understood as a generalization of an expectation version of known PAC-Bayes bounds. Compared to standard PAC-Bayes bounds, the new bounds contain divergence terms that only depend on subsets (or \emph{blocks}) of the training data. The proposed MAC-Bayes bounds hold the promise of significantly improving upon the tightness of traditional PAC-Bayes and MAC-Bayes bounds. This is illustrated with a simple numerical example in which the original PAC-Bayes bound is vacuous regardless of the choice of prior, while the proposed family of bounds are finite for appropriate choices of the block size. We also explore the question whether high-probability versions of our MAC-Bayes bounds (i.e., PAC-Bayes bounds of a similar form) are possible. We answer this question in the negative with an example that shows that in general, it is not possible to establish a PAC-Bayes bound which (a) vanishes with a rate faster than $\mathcal{O}(1/\log n)$ whenever the proposed MAC-Bayes bound vanishes with rate $\mathcal{O}(n^{-1/2})$ and (b) exhibits a logarithmic dependence on the permitted error probability.

Applications · Chemistry and Drug Discovery

Peter Lippmann, Roman Remme, Manuel Viktor Klockow, Fred A Hamprecht

Massive training datasets are fueling the astounding progress in molecular machine learning. Since these datasets are typically generated with computational chemistry codes which do not randomize pose, the resulting molecular geometries are usually not randomly oriented. While cheminformaticians are well aware of this fact, it can be a real pitfall for machine learners entering the burgeoning field of molecular machine learning. We demonstrate that molecular poses in the popular datasets QM9, QMugs, and OMol25 are indeed biased. While the fact can easily be overlooked by visual inspection alone, we show that a simple classifier can separate original data samples from randomly rotated ones with high accuracy. Second, we empirically validate that neural networks can and do exploit the orientation bias in these datasets by successfully training a model on chemical property prediction using molecular orientation as _sole_ input. Third, we present visualizations of all molecular orientations and confirm that chemically similar molecules tend to have similar canonical poses. In summary, we recall and document orientation bias in the prevalent datasets that machine learners should be aware of.

Social Aspects · Fairness, Equity, Justice and Safety

Namrita Varshney, Ashutosh Gupta, Arhaan Ahmad, Tanay Tayal, S. Akshay

Decision tree ensembles are widely used in critical domains, making robustness and sensitivity analysis essential to their trustworthiness. We study the feature sensitivity problem, which asks whether an ensemble is ``sensitive" to a specified subset of features - such as protected attributes- whose manipulation can alter model predictions. Existing approaches often yield examples of sensitivity that lie far from the training distribution, limiting their interpretability and practical value. We propose a data-aware sensitivity framework that constrains the sensitive examples to remain close to the dataset, thereby producing realistic and interpretable evidence of model weaknesses. To this end, we develop novel techniques for data-aware search using a combination of mixed-integer linear programming (MILP) and satisfibility modulo theories (SMT) encodings. Our contributions are fourfold. Firstly, we strengthen the NP-hardness result for sensitivity verification, showing it holds even for trees of depth 1. Secondly, we develop MILP-optimizations that significantly speed up sensitivity verification for single ensembles and for the first time can also handle multiclass tree ensembles. Thirdly we introduce a data-aware framework generating realistic examples near the training distribution. Finally, we conduct an extensive experimental evaluation on large tree ensembles, demonstrating scalability to ensembles with up to 800 trees of depth 8, achieving substantial improvements over the state of the art. This framework provides a practical foundation for analyzing the reliability and fairness of tree-based models in high-stakes applications.

Applications · Chemistry and Drug Discovery

Manuel Viktor Klockow, Marc Ickler, Peter Lippmann, Fred A Hamprecht

Electronic structure predictions are relevant for a wide range of applications, from drug discovery to materials science. Since the cost of purely quantum mechanical methods can be prohibitive, machine learning surrogates are used to predict the results of these calculations. This work introduces the Basis Overlap Architecture (BOA), an equivariant graph neural network architecture based on a novel message passing scheme that utilizes the overlap matrix of the basis functions used to represent the predicted ground state electron density. BOA is evaluated on QM9 and MD density datasets, surpassing the previous state of the art in predicting accurate electron densities. Excellent generalization to larger molecules of up to nearly 200 atoms is demonstrated using a model trained only on QM9 molecules of at most 9 heavy atoms.

Deep Learning · Algorithms

KIHUN HONG, Sejun Park, Ganguk Hwang

Federated learning (FL) has attracted significant attention for enabling collaborative learning without exposing private data. Among the primary variants of FL, vertical federated learning (VFL) addresses feature-partitioned data held by multiple institutions, each holding complementary information for the same set of users. However, existing VFL methods often impose restrictive assumptions such as a small number of participating parties, fully aligned data, or only using labeled data. In this work, we reinterpret alignment gaps in VFL as missing data problems and propose a unified framework that accommodates both training and inference under arbitrary alignment and labeling scenarios, while supporting diverse missingness mechanisms. In the experiments on 168 configurations spanning four benchmark datasets, six training-time missingness patterns, and seven testing-time missingness patterns, our method outperforms all baselines in 160 cases with an average gap of 9.6 percentage points over the next-best competitors. To the best of our knowledge, this is the first VFL framework to jointly handle arbitrary data alignment, unlabeled data, and multi-party collaboration all at once.

Theory · Interpretability and Visualization

Michael Freenor, Lauren Alvarez

Understanding how language and embedding models encode semantic relationships is fundamental to model interpretability. While early word embeddings exhibited intuitive vector arithmetic (''king'' - ''man'' + ''woman'' = ''queen''), modern high-dimensional text representations lack straightforward interpretable geometric properties. We introduce Rotor-Invariant Shift Estimation (RISE), a geometric approach that represents semantic-syntactic transformations as consistent rotational operations in embedding space, leveraging the manifold structure of modern language representations. RISE operations have the ability to operate across both languages and models without reducing performance, suggesting the existence of analogous cross-lingual geometric structure. We compare and evaluate RISE using two baseline methods, three embedding models, three datasets, and seven morphologically diverse languages in five major language groups. Our results demonstrate that RISE consistently maps discourse-level semantic-syntactic transformations with distinct grammatical features (e.g., negation and conditionality) across languages and models. This work provides the first demonstration that discourse-level semantic-syntactic transformations correspond to consistent geometric operations in multilingual embedding spaces, empirically supporting the linear representation hypothesis at the sentence level.

Theory · Learning Theory

Ahmed Ben Yahmed, Hafedh Ferchichi, Marc Abeille, Vianney Perchet

We examine a multi-armed bandit problem with contextual information, where the objective is to ensure that each arm receives a minimum aggregated reward across contexts while simultaneously maximizing the total cumulative reward. This framework captures a broad class of real-world applications where fair revenue allocation is critical and contextual variation is inherent. The cross-context aggregation of minimum reward constraints, while enabling better performance and easier feasibility, introduces significant technical challenges—particularly the absence of closed-form optimal allocations typically available in standard MAB settings. We design and analyze algorithms that either optimistically prioritize performance or pessimistically enforce constraint satisfaction. For each algorithm, we derive problem-dependent upper bounds on both regret and constraint violations. Furthermore, we establish a lower bound demonstrating that the dependence on the time horizon in our results is optimal in general and revealing fundamental limitations of the free exploration principle leveraged in prior work.

Applications · Everything Else

Ruiying Ma, Chieh-Jan Mike Liang, Yanjie Gao, Francis Yan

Designing system algorithms remains challenging, where the discontinuous nature of the solution space often forces system engineers to rely on generic heuristics at the expense of performance. We study whether LLMs can practically drive algorithm generation, and find that they are biased towards well-known generic designs, rather than making the creative leaps needed to navigate the discontinuous solution space. To address this limitation, we introduce MetaMuse, a framework for creative ideation built on three self-reflection principles: (1) quantifying solution diversity and usefulness in measurable performance space, rather than abstract idea space, (2) steering ideation through external stimuli, rather than internal randomness, and (3) constructing executable solutions using waypoint reasoning, rather than free-form chain-of-thought. Considering two critical online problems at a global cloud provider, extensive evaluations show that MetaMuse can generate high-performing solutions: it reduces cache misses by up to 35.76% in cache replacement and reduces bin usage by up to 30.93% in online bin packing.

Computer Vision · Image and Video Generation

Yang Zhang, Er Jin, Wenzhong Liang, Yanfei Dong, Ashkan Khakzar, Philip Torr, Johannes Stegmaier, Kenji Kawaguchi

Generative models have achieved impressive advancements in various vision tasks. However, these gains often rely on increasing model size, which raises computational complexity and memory demands. The increased computational demand poses challenges for deployment, elevates inference costs, and impacts the environment. While some studies have explored pruning techniques to improve the memory efficiency of diffusion models, most existing methods require extensive retraining to maintain model performance. Retraining a large model is extremely costly and resource-intensive, which limits the practicality of pruning methods. In this work, we achieve low-cost pruning by proposing a general pruning framework for vision generative models that learns a differentiable mask to sparsify the model. To learn a mask that minimally deteriorates the model, we design a novel end-to-end pruning objective that spans the entire generation process over all steps. Since end-to-end pruning is memory-intensive, we further design a time step gradient checkpointing technique for the end-to-end pruning, a technique that significantly reduces memory usage during optimization, enabling end-to-end pruning within a limited memory budget. Results on the state-of-the-art U-Net diffusion models Stable Diffusion XL (SDXL) and DiT flow models (FLUX) show that our method efficiently prunes 20% of parameters in just 10 A100 GPU hours, outperforming previous pruning approaches.

Reinforcement Learning · Everything Else

Roger Creus Castanyer, Faisal Mohamed, Pablo Samuel Castro, Cyrus Neary, Glen Berseth

Reinforcement learning (RL) algorithms are highly sensitive to reward function specification, which remains a central challenge limiting their broad applicability. We present ARM-FM: Automated Reward Machines via Foundation Models, a framework for automated, compositional reward design in RL that leverages the high-level reasoning capabilities of foundation models (FMs). Reward machines (RMs) - an automata-based formalism for reward specification - are used as the mechanism for RL objective specification, and are automatically constructed via the use of FMs. The structured formalism of RMs yields effective task decompositions, while the use of FMs enables objective specifications in natural language. Concretely, we (i) use FMs to automatically generate RMs from natural language specifications; (ii) associate language embeddings with each RM automata-state to enable generalization across tasks; and (iii) provide empirical evidence of ARM-FM's effectiveness in a diverse suite of challenging environments, including evidence of zero-shot generalization.

Jing Yao, Shitong Duan, Xiaoyuan Yi, Dongkuan Xu, Peng Zhang, Tun Lu, Ning Gu, Zhicheng Dou, Xing Xie

Assessing Large Language Models’ (LLMs) underlying value differences enables comprehensive comparison of their misalignment, cultural adaptability, and biases. Nevertheless, current value measurement methods face the informativeness challenge: with often outdated, contaminated, or generic test questions, they can only capture the orientations on comment safety values, e.g., HHH, shared among different LLMs, leading to indistinguishable and uninformative results. To address this problem, we introduce AdAEM, a novel, self-extensible evaluation algorithm for revealing LLMs’ inclinations. Distinct from static benchmarks, AdAEM automatically and adaptively generates and extends its test questions. This is achieved by probing the internal value boundaries of a diverse set of LLMs developed across cultures and time periods in an in-context optimization manner. Such a process theoretically maximizes an information-theoretic objective to extract diverse controversial topics that can provide more distinguishable and informative insights about models’ value differences. In this way, AdAEM is able to co-evolve with the development of LLMs, consistently tracking their value dynamics. We use AdAEM to generate novel questions and conduct an extensive analysis, demonstrating our method’s validity and effectiveness, laying the groundwork for better interdisciplinary research on LLMs’ values and alignment. Codes and the generated evaluation questions are released at https://github.com/ValueCompass/AdAEM.

Applications · Language, Speech and Dialog

Vésteinn Snæbjarnarson, Samuel Kiegeland, Tianyu Liu, Reda Boumasmoud, Ryan Cotterell, Tim Vieira

Modern language models define distributions over strings, but downstream tasks often require different output formats. For instance, a model that generates byte-pair strings does not directly produce word-level predictions, and a DNA model does not directly produce amino-acid sequences. In such cases, a deterministic string-to-string transformation can convert the model's output to the desired form. This is a familiar pattern in probability theory: applying a function $f$ to a random variable $X\sim p$ yields a transformed random variable $f(X)$ with an induced distribution. While such transformations are occasionally used in language modeling, prior work does not treat them as yielding new, fully functional language models. We formalize this perspective and introduce a general framework for language models derived from deterministic string-to-string transformations. We focus on transformations representable as finite-state transducers---a commonly used state-machine abstraction for efficient string-to-string mappings. We develop algorithms that compose a language model with an FST to *marginalize* over source strings mapping to a given target, propagating probabilities through the transducer without altering model parameters and enabling *conditioning* on transformed outputs. We present an exact algorithm, an efficient approximation, and a theoretical analysis. We conduct experiments in three domains: converting language models from tokens to bytes, from tokens to words, and from DNA to amino acids. These experiments demonstrate inference-time adaptation of pretrained language models to match application-specific output requirements.

Applications · Physics

jiayi li, Flora Salim

Learning PDE dynamics with neural solvers can significantly improve wall-clock efficiency and accuracy compared with classical numerical solvers. In recent years, foundation models for PDEs have largely adopted multi-scale windowed self-attention, with the scOT backbone in Poseidon serving as a representative example. However, because of their locality, truly globally consistent spectral coupling can only be propagated gradually through deep stacking and window shifting. This weakens global coupling and leads to error accumulation and drift during closed-loop rollouts. To address this, we propose DRIFT-Net. It employs a dual-branch design comprising a spectral branch and an image branch. The spectral branch is responsible for capturing global, large-scale low-frequency information, whereas the image branch focuses on local details and nonstationary structures. Specifically, we first perform controlled, lightweight mixing within the low-frequency range. Then we fuse the spectral and image paths at each layer via bandwise weighting, which avoids the width inflation and training instability caused by naive concatenation. The fused result is transformed back into the spatial domain and added to the image branch, thereby preserving both global structure and high-frequency details across scales. Compared with strong attention-based baselines, DRIFT-Net achieves lower error and higher throughput with fewer parameters under identical training settings and budget. On Navier--Stokes benchmarks, the relative $L_{1}$ error is reduced by 7%-54%, the parameter count decreases by about 15%, and the throughput remains higher than scOT. Ablation studies and theoretical analyses further demonstrate the stability and effectiveness of this design. The code is available at https://github.com/cruiseresearchgroup/DRIFT-Net.

Computer Vision · Image and Video Generation

Yapeng Mi, Yanpeng Zhao, Henry Li, Chenxi Li, Huimin Wu, Xiaojian Ma, Song-Chun Zhu, Yingnian Wu, Qing Li

Reasoning-augmented machine learning systems have shown improved performance in various domains, including image generation. However, existing reasoning-based methods for image generation either restrict reasoning to a single modality (image or text) or rely on high-quality reasoning data for fine-tuning. To tackle these limitations, we propose MILR, a test-time method that jointly reasons over image and text in a unified latent vector space. Reasoning in MILR is performed by searching through vector representations of discrete image and text tokens. Practically, this is implemented via the policy gradient method, guided by an image quality critic. We instantiate MILR within the unified multimodal understanding and generation (MUG) framework that natively supports language reasoning before image synthesis and thus facilitates cross-modal reasoning. The intermediate model outputs, which are to be optimized, serve as the unified latent space, enabling MILR to operate entirely at test time. We evaluate MILR on GenEval, T2I-CompBench, and WISE, achieving state-of-the-art results on all benchmarks. Notably, on knowledge-intensive WISE, MILR attains an overall score of 0.63, improving over the baseline by 80%. Our further analysis indicates that joint reasoning in the unified latent space is the key to its strong performance. Moreover, our qualitative studies reveal MILR's non-trivial ability in temporal and cultural reasoning, highlighting the efficacy of our reasoning method.

Theory · Everything Else

Florian Eddie Dorner, Yatong Chen, André F. Cruz, Fanny Yang

Test-time scaling aims to improve language model performance by leveraging additional compute during inference. Many works have empirically studied techniques such as Best-of-N (BoN) and Rejection Sampling (RS) that make use of a verifier to enable test-time scaling. However, to date there is little theoretical understanding of how verifier *imperfection* affects performance — a gap we address in this work. Specifically, we prove that the instance-level accuracy of these methods is precisely characterized by the geometry of the verifier’s ROC curve. Our theory has two important takeaways, confirmed by experiments with Qwen and LLama models on GSM8K and MATH500. First, RS outperforms BoN for fixed compute, while both methods converge to the same accuracy in the infinite-compute limit. Second, it is generally impossible to predict the high-compute performance of either method based on observations in the low-compute regime.

Computer Vision · Classification and Understanding

Qi Jia, Xiang Yue, Shanshan Huang, Ziheng Qin, Yizhu Liu, Bill Yuchen Lin, Yang You, Guangtao Zhai

Perceiving visual semantics embedded within consecutive characters is a crucial yet under-explored capability for both Large Language Models (LLMs) and Multi-modal Large Language Models (MLLMs). In this work, we select ASCII art as a representative artifact. It depicts concepts through careful arrangement of characters, which can be formulated in both text and image modalities. We frame the problem as a recognition task, and construct a novel benchmark, ASCIIEval. It covers over 3K samples with an elaborate categorization tree, along with a training set for further enhancement. Encompassing a comprehensive analysis of tens of models through different input modalities, our benchmark demonstrate its multi-faceted diagnostic power. Given textual input, language models shows their visual perception ability on ASCII art concepts. Proprietary models achieve over 70% accuracy on certain categories, with GPT-5 topping the rank. For image inputs, we reveal that open-source MLLMs suffer from a trade-off between fine-grained text recognition and collective visual perception. They exhibit limited generalization ability to this special kind of arts, leading to the dramatic gap of over 20.01% accuracy compared with their proprietary counterparts. Another critical finding is that model performance is sensitive to the length of the ASCII art, with this sensitivity varying across input modalities. Unfortunately, none of the models could successfully benefit from the simultaneous provision of both modalities, highlighting the need for more flexible modality-fusion approaches. Besides, we also introduce approaches for further enhancement and discuss future directions. Resources are available at https://github.com/JiaQiSJTU/VisionInText.

Deep Learning · Generative Models and Autoencoders

Zhen Xiong, Yujun Cai, Zhecheng Li, Yiwei Wang

Controllable generation is a fundamental task in NLP with many applications, providing a basis for function calling to agentic communication. However, even state-of-the-art autoregressive Large Language Models (LLMs) today exhibit unreliability when required to generate structured output. Inspired by the current new diffusion-based large language models (dLLM), we realize that the architectural difference, especially the global information-sharing mechanism for language modeling, may be the key to unlock next-level controllable generation. To explore the possibility, we propose Self-adaptive Schema Scaffolding ($S^3$), a novel framework that enables dLLM to stably generate reliable structured outputs (e.g., JSON) by utilizing its innate reverse reasoning capability and global context awareness. $S^3$ initiates a schematic template directly in the output context as a starting state for dLLM, offering a more robust and general method than intricate prompt optimization. Experiments demonstrate that our method substantially unlocks the dLLM’s potential in controllable generation in terms of structure adherence, content fidelity, and faithfulness. These results establish new perspectives and practical pathways for deploying language models in controllable generation tasks.

Applications · Chemistry and Drug Discovery

Yize Jiang, Xinze Li, Yuanyuan Zhang, Jin Han, Youjun Xu, Ayush Pandit, ZAIXI ZHANG, Mengdi Wang, Mengyang Wang, Chong Liu 等

Recently, significant progress has been made in protein-ligand docking, especially in deep learning methods, and some benchmarks were proposed, such as PoseBench and PLINDER. However, these studies typically focus on the self-docking scenario, which is less practical in real-world applications. Moreover, some studies employ complex frameworks that require extensive training, posing challenges for convenient and efficient assessment of docking methods. To address these gaps, we introduce PoseX, an open-source benchmark for evaluating both self-docking and cross-docking, enabling a practical and comprehensive assessment of algorithmic advances. Specifically, we curated a novel dataset comprising 718 entries for self-docking and 1,312 entries for cross-docking; secondly, we incorporated 23 docking methods in three methodological categories, including physics-based methods (e.g., Schrödinger Glide), AI docking methods (e.g., DiffDock) and AI co-folding methods (e.g., AlphaFold3); thirdly, we developed a relaxation method for post-processing to minimize conformational energy and refine binding poses; fourthly, we established a public leaderboard to rank submitted models in real-time. We derived some key insights and conclusions through extensive experiments: (1) AI-based approaches consistently outperform physics-based methods in overall docking success rate. (2) Most intra- and intermolecular clashes of AI-based approaches can be greatly alleviated with relaxation, which means combining AI modeling with physics-based post-processing could achieve excellent performance. (3) AI co-folding methods exhibit ligand chirality issues, except for Boltz-1x, which introduced physics-inspired potentials to fix hallucinations, suggesting that stereochemical modeling greatly improves the structural plausibility of the predicted protein-ligand complexes. (4) Specifying binding pockets significantly promotes docking performance, indicating that pocket information can be leveraged adequately, particularly for AI co-folding methods, in future modeling efforts.

Applications · Health

Chenhe Du, Qing Wu, Xuanyu Tian, Jingyi Yu, Hongjiang Wei, Yuyao Zhang

3D medical imaging is in high demand and essential for clinical diagnosis and scientific research. Currently, diffusion models have become an effective tool for medical imaging reconstruction thanks to their ability to learn rich, high‑quality data priors. However, learning the 3D data distribution with diffusion models in medical imaging is challenging, not only due to the difficulties in data collection but also because of the significant computational burden during model training. A common compromise is to train the diffusion model on 2D data priors and reconstruct stacked 2D slices to address 3D medical inverse problems. However, the intrinsic randomness of diffusion sampling causes severe inter‑slice discontinuities of reconstructed 3D volumes. Existing methods often enforce continuity regularizations along the $z$‑axis, which introduces sensitive hyper‑parameters and may lead to over-smoothing results. In this work, we revisit the origin of stochasticity in diffusion sampling and introduce Inter‑Slice Consistent Stochasticity (ISCS), a simple yet effective strategy that encourages inter‑slice consistency during diffusion sampling. Our key idea is to control the consistency of stochastic noise components during diffusion sampling, thereby aligning their sampling trajectories without adding any new loss terms or optimization steps. Importantly, the proposed ISCS is plug‑and‑play and can be dropped into any 2D‑trained diffusion‑based 3D reconstruction pipeline without additional computational cost. Experiments on several medical imaging problems show that our method can effectively improve the performance of medical 3D imaging problems based on 2D diffusion models. Our findings suggest that controlling inter‑slice stochasticity is a principled and practically attractive route toward high‑fidelity 3D medical imaging with 2D diffusion priors. The code is available at: [https://github.com/duchenhe/ISCS](https://github.com/duchenhe/ISCS).