论文检索

Deep Learning · Large Language Models

Tong Wu, Michael Liu, Jun Bai, Zixia Jia, Shuyi Zhang, Ziyong Lin, Yanting Wang, Song-Chun Zhu, Zilong Zheng

We introduce **Native Parallel Reasoner (NPR)**, a teacher-free framework that enables Large Language Models (LLMs) to self-evolve genuine parallel reasoning capabilities. NPR transforms the model from sequential emulation to native parallel cognition through three key innovations: 1) a **self-distilled** progressive training paradigm that transitions from ``cold-start'' format discovery to strict topological constraints without external supervision; 2) a novel **Parallel-Aware Policy Optimization (PAPO)** algorithm that optimizes branching policies directly within the execution graph, allowing the model to learn adaptive decomposition via trial and error; and 3) a robust **NPR Engine** that refactors memory management and flow control of SGLang to enable stable, large-scale parallel RL training. Across eight reasoning benchmarks, NPR trained on Qwen3-4B achieves performance gains of up to 24.5\% and inference speedups up to 4.6$\times$. Unlike prior baselines that often fall back to autoregressive decoding, NPR demonstrates 100\% genuine parallel execution, establishing a new standard for self-evolving, efficient, and scalable agentic reasoning.

Deep Learning · Algorithms

BINGZHENG GAN, Tianyi Zhang, LI YUSU, Jing Huang, Wei Shi, Yangkai Ding, Tao Yu

The scalability of Large Language Models to long sequences is hindered by the quadratic cost of self-attention and the limitations of positional encodings. To address these, we introduce **Caracal**, a novel architecture that replaces self-attention with a parameter-efficient, $\mathcal{O}(L \log L)$ Multi-Head Fourier (MHF) module. Our contributions are threefold: (1) We leverage the Fast Fourier Transform (FFT) for sequence mixing, inherently addressing both bottlenecks mentioned above. (2) We apply a frequency-domain causal masking technique that enforces autoregressive capabilities via asymmetric padding and truncation, overcoming a critical barrier for Fourier-based generative models. (3) Unlike efficient models relying on hardware-specific implementations (e.g., Mamba), **Caracal** uses standard library operators. This ensures robust portability, eliminating common deployment barriers. Evaluations demonstrate that **Caracal** performs competitively with Transformer and SSM baselines, offering a scalable and simple pathway for efficient long-sequence modeling. Code is available in the supplementary materials.

Reinforcement Learning · Planning

Jake Tuero, Michael Buro, Levi Lelis, Laurent Orseau

Subgoal-based policy tree search, which uses a policy to guide search, is effective for complex single-agent deterministic problems but often relies on explicit subgoal generation that can incur substantial overhead and hinders scalability. In this paper, we overcome these limitations by using a learned ``rerooter'' through the recently-introduced $\sqrt{\text{LTS}}$ algorithm. A *rerooter* implicitly decomposes the problem into soft subtasks. While previous work focused on the formal guarantees for given or handcrafted rerooters, in this work we propose three rerooter designs: (i) a clustering-based rerooter that exploits global state-space structure, (ii) a heuristic-based rerooter that leverages learned cost-to-go estimates, and (iii) a hybrid that combines both signals. Our framework avoids having to explicitly reconstruct and reason over generated subgoals, thereby enabling scalable allocation of search effort with significantly lower computational overhead. Empirically, our rerooting-based methods scale to complex environments where subgoal-based policy tree search fails, and achieve state-of-the-art online training efficiency on the domains tested.

Deep Learning · Self-Supervised Learning

Maedeh Zarvandi, Michael Timothy, Theresa Wasserer, Debarghya Ghoshdastidar

Self-supervised learning (SSL) effectively learns representations from massive unlabeled data, yet the resulting models typically operate as black boxes, necessitating domain-specific post-hoc explanations. We introduce KREPES, a unified framework that learns inherently interpretable representations for arbitrary SSL objectives, including SimCLR, BYOL, VICReg. By bridging empirical neural tangent kernel approximations of neural networks with the Representer Theorem for kernels, we express the learned latent space directly via "Representer Landmarks", which are the representations of influential unlabeled training examples. We introduce two novel metrics, "Sample-Specific Influence Score" and "Conceptual Influence Profile", to quantify the transparency of the learned representations. KREPES enables direct audit of the latent space without supervision, for example, revealing an algorithmic bias in the Adult-1M dataset where SSL uses demographic proxies for income. Finally, to ensure scalability to SSL benchmarks with 1M+ samples (ImageNet-1K, Adult-1M), KREPES introduces a novel Nyström approximation-based optimization of any non-convex SSL objective.

Deep Learning · Large Language Models

Corinna Cortes, Mehryar Mohri, Yutao Zhong

Training large-scale generative models is resource-intensive and relies heavily on heuristic dataset weighting. We address two fundamental questions: Can we train Large Language Models (LLMs) modularly—combining small, domain-specific experts to match monolithic performance—and can we do so robustly for *any* data mixture, eliminating heuristic tuning? We present a theoretical framework for *modular* generative modeling where a set of pre-trained experts are combined via a gating mechanism. We define the space of normalized gating functions $\mathcal{G}_{1}$ and formulate the problem as a minimax game to find a single robust gate that minimizes divergence to the worst-case data mixture. We prove the existence of such a robust gate using Kakutani's fixed-point theorem and show that modularity acts as a strong regularizer, with generalization bounds scaling with the lightweight gate's complexity. Furthermore, we prove that this modular approach can theoretically outperform models retrained on aggregate data, with the gap characterized by the Jensen-Shannon Divergence. Finally, we introduce a scalable Stochastic Primal-Dual algorithm and a *Structural Distillation* method for efficient inference. Empirical results on synthetic and real-world datasets confirm that our modular architecture effectively mitigates gradient conflict and can outperform monolithic baselines.

Applications · Chemistry, Physics, and Earth Sciences

Ge Yan, SHANCHUAN LI, Yuxuan Du

Quantum error correction (QEC) is essential for enabling quantum advantages, with decoding as a central algorithmic primitive. Owing to its importance and intrinsic difficulty, substantial effort has been made to QEC decoder design, among which neural decoders have recently emerged as a promising data-driven paradigm. Despite this progress, practical deployment remains hindered by a fundamental accuracy–latency tradeoff, often on the microsecond timescale. To address this challenge, here we revisit neural decoders for surface-code decoding under explicit accuracy–latency constraints, considering code distances up to $d=9$ (161 physical qubits). We unify and redesign representative neural decoders into five architectural paradigms and develop an end-to-end compression pipeline to evaluate their deployability and performance on FPGA hardware. Through systematic experiments, we reveal several previously underexplored insights: (i) near-term decoding performance is driven more by data scale than architectural complexity; (ii) appropriate inductive bias is essential for achieving high decoding accuracy; and (iii) INT4 quantization is a prerequisite for meeting microsecond-scale latency requirements on FPGAs. Together, these findings provide concrete guidance toward scalable and real-time neural QEC decoding.

Deep Learning · Algorithms

Lihong Lin, Haidong Kang

Continual Model Merging (CMM) enables rapid customization of foundation models across sequentially arriving tasks, offering a scalable alternative to repeated retraining. However, existing merging rules lack explicit controllability over the allocation of learning capacity between previously learned capabilities and newly merged models. Consequently, as tasks are merged sequentially, this deficiency accumulates into severe forgetting, particularly in scenarios with heterogeneous task importance, where performance allocation becomes highly inconsistent. The key reason can be attributed to the fact that previous methods treat each task model as an isolated parameter point and apply fixed algebraic combinations, rather than explicitly constructing a transition that respects how independently trained models can be connected in parameter space. Motivated by mode connectivity, we assume that desirable merged models lie on low loss connecting paths, and that continual merging should follow such paths without crossing loss barriers that induce forgetting. Grounded in these insights, we propose a novel ODE-driven Merging (ODE-M) tailored for CMM that traces such a path by integrating a time-dependent velocity field and enforcing barrier constraints to prevent loss-increasing steps. Extensive experiments demonstrate that ODE-M achieves state-of-the-art performance compared to its competitors across mainstream CMM benchmarks.

Social Aspects · Accountability, Transparency, and Interpretability

Zakk Heile, Hayden McTavish, Varun Babbar, Margo Seltzer, Cynthia Rudin

Standard machine learning pipelines often admit many near-optimal models. These “Rashomon sets” pose a range of challenges and opportunities for uncertainty-aware, robust decision making. They allow users to incorporate domain knowledge and preferences that would otherwise be difficult to specify directly in an objective, and they quantify diversity among valid models for a given training dataset and objective function. However, computation of Rashomon sets, even for simple, interpretable model classes such as sparse decision trees, continues to require immense memory and runtime resources. We present PRAXIS, an algorithm to approximate this Rashomon set with orders of magnitude improvement in runtime and memory usage. We validate that PRAXIS regularly recovers almost all of the full Rashomon set. PRAXIS allows researchers and practitioners to scalably model the Rashomon set for real-world datasets.

General Machine Learning · Scalable Algorithms

Ashwin Colaço, Sharad Mehrotra, Michael De Lucia, Kevin Hamlen, Murat Kantarcioglu, Latifur Khan, Ananthram Swami, Bhavani Thuraisingham, Unnat Jain

We introduce LazyStack, a method for efficient model ensemble inference. The core idea is intuitive: after each model executes, we check whether accumulated evidence is sufficient to exit confidently. Sometimes one model suffices; other times we aggregate predictions from several models via trained meta-learners before reaching confidence. Two insights make this work. First, most inputs follow only 3 to 8 execution trajectories. This reduces the training problem from exponential to linear: we learn aggregators only for these common paths, not all possible model combinations. Second, we formulate trajectory selection as an MDP and use value iteration to compute the optimal routing policy, which reveals counterintuitive model orderings. On intrusion detection, starting with a moderately expensive model outperforms starting with the cheapest, because its higher confidence enables earlier overall exit. Across vision, text, tabular, and LLM tasks, we achieve up to 38x speedup at 97%+ accuracy retention compared to a complete ensemble. The result: ensemble-quality predictions at cascade-level cost.

Optimization · Discrete and Combinatorial Optimization

Zubin Zheng, Jiahao Wu, Shengcai Liu

The quantum approximate optimization algorithm (QAOA) holds promise for combinatorial optimization but is constrained by limited qubits. While divide-and-conquer frameworks like QAOA$^2$ address scalability by partitioning graphs into subgraphs, existing methods suffer from two fundamental limitations: i) misalignment between heuristic partitioning metrics and quantum optimization goals, and ii) topology-blind parameter initialization that leads to optimization cold starts. To bridge these gaps, we propose **Neural QAOA$^2$**, an end-to-end differentiable framework that jointly generates graph partitions and initial parameters. By integrating a generative evaluative network (GEN), our method utilizes a differentiable quantum evaluator as a high-fidelity performance surrogate to provide direct gradient guidance, enabling the joint generator to learn the intrinsic mapping from graph topology to high-quality partition and parameter configurations. Extensive experiments on 183 QUBO, Ising, and MaxCut instances (21 to 1000 variables) demonstrate that our gradient-driven approach significantly outperforms heuristic baselines, ranking first on 101 instances. It exhibits zero-shot generalization across out-of-distribution graph topologies and scales.

General Machine Learning · Evaluation

Xinyue Zheng, Haowei Lin, Shaofei Cai, Zilong Zheng, Yaodong Yang, Yitao Liang

Current coding benchmarks often inflate Large Language Model (LLM) capabilities due to static paradigms and data contamination, enabling models to exploit statistical shortcuts rather than genuine reasoning. To address this, we introduce \textbf{UniCode}, a generative evaluation framework that systematically probes LLM limits via: (1) multi-dimensional augmentation transforming seed problems into complex variations to disrupt fixed algorithmic patterns; (2) a highly reliable, automated test generation pipeline for scalable evaluation; and (3) fine-grained metrics for rich error signals. Experiments reveal a 31.2\% performance collapse in state-of-the-art models on UniCode, primarily driven by deficiencies in conceptual modeling and scalability reasoning rather than syntactic errors. Furthermore, we uncover a ``seed-problem regression" where models revert to memorized seed logic rather than following new specifications, signaling a reliance on shortcuts over reasoning. This work validates UniCode as a robust framework to expose model fragility and foster reasoning-oriented code intelligence.

General Machine Learning · Scalable Algorithms

Haolin Yu, Guojun Zhang, Hongliang Li, Pascal Poupart

Federated representation learning (FRL) aims to learn personalized federated models with effective feature extraction from local data. FRL algorithms that share the majority of the model parameters face significant challenges with huge communication overhead. This overhead stems from the millions of neural network parameters and slow aggregation progress of the averaging heuristic. To reduce the overhead, we propose FedLog, which shares sufficient data summaries instead of raw model parameters. The data summaries encode minimal sufficient statistics of an exponential family, and Bayesian inference is utilized for global aggregation. FedLog helps reduce message sizes and communication frequency. We prove that the shared messages are minimal sufficient statistics and theoretically analyze the convergence rate of FedLog. To further ensure formal privacy guarantees, we extend FedLog with the differential privacy framework. Empirical results demonstrate high learning accuracy with low communication overhead of our method.

Deep Learning · Large Language Models

Tim Davidson, Benoit Seguin, Enrico Bacis, Cesar Ilharco, Hamza Harkous

Although many AI applications of interest require specialized multi-modal models, relevant data to train such models is inherently scarce or inaccessible. Filling these gaps with human annotators is prohibitively expensive, error-prone, and time-consuming, leading model builders to increasingly consider synthetic data as a scalable alternative. However, existing synthetic data generation methods often rely on manual prompts, evolutionary algorithms, or extensive seed data from the target distribution — limiting their scalability, explainability, and control. In this paper, we introduce Simula: a novel reasoning-driven framework for data generation and evaluation. It employs a seedless, agentic approach to generate synthetic datasets at scale, allowing users to define desired dataset characteristics through an explainable and controllable process that enables fine-grained resource allocation. We show the efficacy of our approach on a variety of datasets, rigorously testing both intrinsic and downstream properties. Our work (1) offers guidelines for synthetic data mechanism design, (2) provides insights into generating and evaluating synthetic data at scale, and (3) unlocks new opportunities for developing and deploying AI in domains where data scarcity or privacy concerns are paramount.

Deep Learning · Generative Models and Autoencoders

Thomas Gravier, Thomas Boyer, Auguste Genovesio

Many natural dynamic processes –such as in vivo cellular differentiation or disease progression– can only be observed through the lens of static sample snapshots. While challenging, reconstructing their temporal evolution to decipher underlying dynamic properties is of major interest to scientific research. Existing approaches enable data transport along a temporal axis but are poorly scalable in high dimension and require restrictive assumptions to be met. To address these issues, we propose Multi-Marginal temporal Schrödinger Bridge Matching (MMtSBM) from unpaired data, extending the theoretical guarantees and empirical efficiency of Diffusion Schrödinger Bridge Matching (Shi et al., 2023) by deriving the Iterative Markovian Fitting algorithm to multiple marginals in a novel factorized fashion. Experiments show that MMtSBM retains theoretical properties on toy examples, achieves state-of-the-art performance on real-world datasets such as transcriptomic trajectory inference in 100 dimensions, and, for the first time, recovers couplings and dynamics in very high-dimensional image settings. Our work establishes multi-marginal Schrödinger bridges as a practical and principled approach for recovering hidden dynamics from static data.

Theory · Online Learning and Bandits

Joongkyu Lee, Min-hwan Oh

We study optimal experimental design for multinomial logit (MNL) bandits, where an agent repeatedly selects a subset of $K$ items from a ground set of size $N$ and observes single-choice feedback. Unlike linear or generalized linear bandits, MNL bandits have a combinatorial action space, which makes classical optimal design approaches and naive optimization over all subsets computationally intractable. We propose a computationally efficient optimal design framework for MNL models that achieves both statistical efficiency and scalability through two complementary approaches: (i) an exact or certified-approximate reformulation of the design oracle as a $0$-$1$ mixed-integer linear program (MILP) with solver-certified early stopping, and (ii) a fully polynomial-time lifted design that replaces the nonlinear objective with a tractable surrogate. Using the Kiefer-Wolfowitz equivalence theorem, we establish near G-optimality guarantees and characterize the induced statistical-computational trade-offs. As an application, we develop a best assortment identification algorithm for MNL bandits with linear utilities and non-uniform revenues, and prove an instance-dependent sample complexity of $\tilde{\mathcal{O}}\big(\frac{d \log N}{\Delta^2}\big)$, where $d$ is the feature dimension, $N$ is the number of arms, and $\Delta$ is the minimum revenue gap.

General Machine Learning · Evaluation

Walid Durani, Philipp Jahn, Collin Leiber, David B. Hoffmann, Thomas Seidl, Claudia Plant, Christian Böhm

Clustering is commonly compared through leaderboards that collapse performance into a single aggregate ranking. Such summaries obscure why methods succeed, which data properties align with failure, and how conclusions shift under representation changes and realistic tuning constraints. We present CHB, a diagnostic toolkit for hardness-aware clustering evaluation. CHB maps each dataset--representation pair to an interpretable hardness fingerprint capturing (i) separation, (ii) cohesion and scale heterogeneity, and (iii) topology through scalable persistent-homology summaries. Using this diagnostic space, CHB evaluates clustering algorithms under standardized, compute-aware tracks. Conditioning results on hardness coordinates turns comparison into diagnosis: across a broad range of datasets and their representations, CHB reveals reproducible structural regimes, uncovers regime-dependent ranking reversals across method families, and surfaces robustness signatures, including topology-linked breakdowns. CHB further enables representation auditing by attributing gains to measurable shifts in the hardness fingerprint rather than just external performance changes. We release CHB as an open, extensible artifact for evaluating new clustering methods and embeddings within a shared diagnostic framework.

Deep Learning · Graph Neural Networks

Pablo Barcelo, Fabian Jogl, Alexander Kozachinskiy, Matthias Lanzinger, Stefan Neumann, Cristobal Rojas

Graph neural networks (GNNs) are widely used in graph learning and most architectures propagate information by passing messages between vertices. In this work, we shift our attention to GNNs that perform message passing on *edges* and introduce EB-1WL, an edge-based color-refinement test, and a corresponding architecture, EB-GNN. Our EB-GNN architecture is inspired by the classic triangle-counting algorithm of Chiba and Nishizeki and passes messages along edges and triangles. Our contributions are as follows: 1. Theoretically, we show that EB-1WL is significantly more expressive than 1WL. We provide a complete logical characterization of EB-1WL in first-order logic, along with distinguishability results via homomorphism counting. To the best of our knowledge, EB-GNN has the strongest theoretical expressivity guarantees among edge-based message-passing GNNs in the literature. 2. Unlike many GNN architectures that are more expressive than 1WL, we prove that EB-1WL and EB-GNN admit near-linear time and memory usage on practical graph learning workloads. 3. We show in experiments that EB-GNN is a highly efficient general-purpose architecture: it substantially outperforms simple MPNNs and remains competitive with task-specialized state-of-the-art GNNs at substantially lower computational cost.

Applications · Chemistry, Physics, and Earth Sciences

Massimo Solinas, Agnes Valenti, Nawaf Bou-Rabee, Roeland Wiersema

Scientific computing has long relied on double precision (64-bit floating point) arithmetic to guarantee accuracy in simulations of real-world phenomena. However, the growing availability of hardware accelerators such as Graphics Processing Units (GPUs) has made low-precision formats attractive due to their superior performance, reduced memory footprint, and improved energy efficiency. In this work, we investigate the role of mixed-precision arithmetic in neural-network based Variational Monte Carlo (VMC), a widely used method for solving computationally otherwise intractable quantum many-body systems. We first derive general analytical bounds on the error introduced by reduced precision on Metropolis-Hastings MCMC, and then empirically validate these bounds on the use-case of VMC. We demonstrate that significant portions of the algorithm, in particular, sampling the quantum state, can be executed in half precision without loss of accuracy. More broadly, this work provides a theoretical framework to assess the applicability of mixed-precision arithmetic in machine-learning approaches that rely on MCMC sampling. In the context of VMC, we additionally demonstrate the practical effectiveness of mixed-precision strategies, enabling more scalable and energy-efficient simulations of quantum many-body systems.

General Machine Learning · Clustering

Junyu Huang, Zhize Li, Zhen Zhang, Xujia Li, Jianxin Wang, Qilong Feng

In this paper, we study the fully-dynamic k-center with outliers problem. In this setting, the clustering data changes over time through a sequence of updates. The goal is to maintain an approximate k-center solution with efficient update and query time, while allowing up to z points to be discarded as outliers. To achieve provable guarantees, existing approaches typically rely on radius-guessing to maintain clusters with a uniform radius associated with the optimal one. Although effective, these methods can yield additional update overhead to maintain pairwise distance bounds, and the update and query time typically have explicit dependence on the aspect ratio Δ (the ratio of the maximum to the minimum pairwise distance). This may limit the scalability of the algorithms in large-aspect-ratio settings. To address these issues, we propose a layered-sampling method that can achieve sub-linear update and query time while eliminating prior knowledge and assumptions on aspect ratio terms. The proposed method avoids traditional radius guessing process by constructing layered structures in different stages, where the initial layers summarize most inliers, the transition layer finds good representatives for the remaining points, and the final layers carefully adjusts the outliers discarded using a fine-grained division manner. By adopting an update-delay strategy, the proposed algorithm achieves $\tilde{O}(k^2/\epsilon^4)$ update time and $\tilde{O}(k^2/\epsilon^4)$ query time that are independent of Δ, while guaranteeing constant approximation with at most $(1+\epsilon)z$ outliers discarded. Under mild assumptions on optimal cluster sizes, the time bounds can further be improved by a factor of $z$ via sampling-based data reduction techniques. This is complemented with a lower bound update time of $\Omega(k^2/z)$ in the general metric space query model.

Probabilistic Methods · Monte Carlo and Sampling Methods

Emanuel Sommer, Kangning Diao, Jakob Robnik, Uros Seljak, David Rügamer

Scaling inference methods such as Markov chain Monte Carlo to high-dimensional models remains a central challenge in Bayesian deep learning. A promising recent proposal, microcanonical Langevin Monte Carlo, has shown state-of-the-art performance across a wide range of problems. However, its reliance on full-dataset gradients makes it prohibitively expensive for large-scale problems. This paper addresses a fundamental question: Can microcanonical dynamics effectively leverage mini-batch gradient noise? We provide the first systematic study of this problem, establishing a novel continuous-time theoretical analysis of stochastic-gradient microcanonical dynamics. We reveal two critical failure modes: a theoretically derived bias due to anisotropic gradient noise and numerical instabilities in complex high-dimensional posteriors. To tackle these issues, we propose a principled gradient noise preconditioning scheme shown to significantly reduce this bias and develop a novel, energy-variance-based adaptive tuner that automates step size selection and dynamically informs numerical guardrails. The resulting algorithm is a robust and scalable microcanonical Monte Carlo sampler that achieves state-of-the-art performance on challenging high-dimensional inference tasks like Bayesian neural networks. Combined with recent ensemble techniques, our work unlocks a new class of stochastic microcanonical Langevin ensemble (SMILE) samplers for large-scale Bayesian inference.