Machine Learning · Cross-listed from stat.ML
StrTransformer: Source-Wise Structured Transformers for Unsupervised Blind Source Recovery
Yuan-Hao Wei
This paper proposes StrTransformer, a source-wise structured
Transformer framework for blind source recovery and branch-wise latent modeling. Instead of using an encoder to infer latent variables, StrTransformer directly optimizes the latent source
matrix together with an observation-space mixer and source-wise structural
Transformer branches. The mixer enforces reconstruction consistency, while each
Transformer branch imposes a differentiable structural constraint on one latent source trajectory. Specifically, each source is converted into multi-scale patch
tokens, randomly masked, processed by a locality-biased
Transformer, and evaluated through a masked patch reconstruction energy. This energy acts as an implicit source-wise structural prior. To encourage different latent branches to specialize into different temporal regimes, StrTransformer further introduces an ordered multi-scale controller that learns branch-specific patch-scale weights, ordered scale centers, and locality
attention slopes. The resulting objective combines observation reconstruction, source-wise structural regularization, and modular auxiliary penalties for separation and scale specialization. We analyze the decoupling and coupling structure of the objective, the regularized exact-reconstruction fiber, and the reduction of permutation
symmetry induced by ordered branch descriptors. A controlled case study shows that the learned branches converge to distinct temporal-scale structures and recover source-aligned latent trajectories under post-hoc evaluation.
Read the full abstract ▾
Machine Learning · Cross-listed from physics.ins-det
3D Magnetic Field Reconstruction and Mapping with Physics-Informed Neural Networks
Haohan Yu, Zhanxu Hao, Bingzhi Li et al. (+3 more)
Accurate reconstruction of
magnetic fields in inaccessible regions is vital for many high-precision experiments in physics. Traditional methods, such as spherical harmonic expansion, often suffer from truncation errors that limit their precision. This study proposes an advanced Physics-Informed Neural Network (PINN) framework for high-precision 3D
magnetic field mapping. Unlike conventional data-driven models, the proposed PINN integrates Maxwell's equations directly into the loss function, enforcing divergence-free and curl-free conditions across the entire domain. A key innovation is the inclusion of explicit physics-residual losses at measurement locations, ensuring rigorous physical consistency beyond random collocation sampling. Validation using simulated data achieves a reconstruction accuracy of $10^{-4}$, a tenfold improvement over existing PINN
benchmarks. Furthermore, experimental validation using a custom coil assembly demonstrates robust reconstruction with sub-percent relative accuracy, reaching the $10^{-3}$ level under ambient conditions. This AI-driven methodology provides a robust, high-precision solution for field monitoring and measurement in complex experimental environments where direct sensor placement is restricted.
Read the full abstract ▾
All authors Haohan Yu, Zhanxu Hao, Bingzhi Li, Zejia Lu, Xiang Chen, Liang Li
Machine Learning · Cross-listed from cs.CL
Reinforcement Learning from Denoising Feedback
Qi He, Huan Chen, Ya Guo et al. (+3 more)
Policy loss estimation remains a fundamental and long-standing challenge in reinforcement learning (RL) for
diffusion language models (DLMs). We introduce Reinforcement Learning from Denoising Feedback (RLDF), a novel training paradigm that leverages feedback obtained from rollout and training processes to facilitate accurate and efficient policy loss estimation. To balance the trade-off between computational efficiency and estimation effectiveness, RLDF optimizes the model toward the clipped clean state from intermediate noisy states, combined with weighted timestep sampling over denoising timesteps. Extensive experiments demonstrate that RLDF achieves consistent and substantial improvements in both performance and generalizability across two representative DLM architectures, LLaDA and Dream, on multiple
reasoning benchmarks. Our work lays a principled foundation for scalable reinforcement learning in
diffusion language models. We build Drift, a training framework for DLMs, available at https://github.com/ant-research/Drift.
Read the full abstract ▾
All authors Qi He, Huan Chen, Ya Guo, Huijia Zhu, Yi R. Fung, Baojian Zhou
Machine Learning · Cross-listed from cs.AI
Insuring Every Action: An Authority Frontier Framework for Runtime Actuarial Control of Autonomous AI Agents
Hao-Hsuan Chen
Autonomous AI
agents increasingly issue side-effect-bearing actions: database mutations, refunds, payments, external commitments. We propose the Actuarial Action Interface (AAI), a deterministic runtime contract that prices each such action against a contractually fixed safe default under a time-consistent risk mapping, and gates execution against a per-boundary reserve capital budget. We then develop the Authority Frontier, an evaluation primitive measuring how much autonomous authority the runtime releases at each level of reserve capital. The framework provides (i) a deterministic quote-bind-commit protocol with toll-bounded capability
tokens; (ii) a universal seven-class action taxonomy mapping heterogeneous tool calls to comparable authority units; (iii) replay determinism and pathwise reserve coverage under alpha-spending; (iv) cross-domain normalization via full reserve demand C_full and capital metrics Capital@k. We instantiate AAI across four agentic environments (database mutation, customer-service refund, and the public tau-bench retail and airline tool-use traces) and report a live Postgres panel in which three Azure-hosted models propose actions through the same contract. The frontier exhibits a common low-reserve refusal and intermediate-release pattern across domains, with saturation only where the budget grid reaches full reserve demand; required reserve capital varies by 22x (Capital@50 from 289 to 6457). The framework does not force domains into the same shape; it surfaces each domain's actuarial geometry. In the live panel the contract prevents realized loss across all three models at low budget while differing in underwriting persistence under denial: model identity is an actuarial underwriting variable. The contribution is a
benchmark-ready evaluation framework for runtime actuarial control of autonomous-
agent side effects.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.CL
When In-Distribution Gains Fail: Evaluating Weak-to-Strong Reward Models under Preference Shift
Khoi Le, Tri Cao, Phong Nguyen et al. (+5 more)
Weak-to-strong (W2S) generalization is a promising framework for scalable oversight, yet existing evaluations often test students under matched train-test distributions. Therefore, we study W2S preference learning under zero-shot distribution shift and find that strong students trained on weak preference labels can appear successful in-distribution while failing to transfer across preference
datasets. We provide evidence for a representational failure mode in which weak-supervised fine-tuning can pull the strong model toward source-domain features instead of maintaining broadly transferable preference representations. To mitigate this, we propose Representation Anchoring (Anchor), a simple yet effective regularizer that constrains excessive drift from the pretrained strong model's representation space during fine-tuning, while still allowing task-relevant adaptation. Across preference domains,
datasets, and model families, Anchor consistently improves out-of-distribution transfer while maintaining competitive in-distribution performance. Together, our evaluation protocol, transfer-aware metrics, and method expose hidden brittleness in current W2S reward modeling and provide a practical path toward more robust preference transfer.
Read the full abstract ▾
All authors Khoi Le, Tri Cao, Phong Nguyen, Cong-Duy Nguyen, Anh Tuan Luu, Miao Chunyan, See-Kiong Ng, Thong Nguyen
Machine Learning · Cross-listed from cs.AI
CUA-Gym: Scaling Verifiable Training Environments and Tasks for Computer-Use Agents
Bowen Wang, Dunjie Lu, Junli Wang et al. (+11 more)
Reinforcement learning with verifiable rewards (RLVR) has driven breakthroughs in domains such as math, tool-use, and software engineering, yet its extension to computer-use
agents (CUAs) has been bottlenecked by the scarcity of scalable training data with deterministic rewards. Constructing such data for CUAs requires consistent task instruction, executable environment, and verifiable reward. However, hand-curated
benchmarks achieve high reward fidelity but cover few applications and LLM-as-judge-based
datasets scale broadly but lack reliable verification. We present CUA-Gym, a scalable pipeline that co-generates task instructions, environment states, and reward functions. Concretely, a Generator
agent constructs the initial and golden environment states, and a separate Discriminator
agent writes the reward function from the task specification. An orchestrator
agent drives the two through iterative rounds upon execution. Generated tuples then pass a final filter combining LLM majority voting and
agent rollouts, ensuring quality beyond the per-task
adversarial loop. To address the scarcity of training environments, we further synthesize CUA-Gym-Hub, a broad suite of high-fidelity mock web applications grounded in real-world software-use distributions, expanding the scale of CUA RLVR data by magnitude. Using this pipeline, we construct CUA-Gym, a
dataset of 32,112 verified RLVR training tuples grounded in 110 environments. Trained with GSPO on CUA-Gym, our CUA-Gym-A3B and CUA-Gym-A17B achieve 62.1% and 72.6% on OSWorld-Verified, outperforming prior open-source CUAs at comparable scales, with performance scaling smoothly in both data volume and environment diversity. The same checkpoints also improve on the held-out WebArena
benchmark, indicating transfer beyond the training environments. We will open-source the full synthesis pipeline,
dataset, CUA-Gym-Hub environments, and models.
Read the full abstract ▾
All authors Bowen Wang, Dunjie Lu, Junli Wang, Tianyi Bai, Shixuan Liu, Zhipeng Zhang, Haiquan Wang, Hao Hu, Tianbao Xie, Shuai Bai, Dayiheng Liu, Que Shen, Junyang Lin, Tao Yu
Machine Learning
Analogies between Transformer Layers and Power Method
Chenglong Li and Claudio Altafini
In the paper we show that there is an analogy between the operations occurring in a layer of a
transformer (projections and layer normalizations, disregarding the feedforward neural network) and a step in the power method. Coherently with this analogy, we show that passing through a layer the
tokens tend to be tilted towards the principal eigenvector of a
matrix which is the product of the output and value weight
matrices of that layer. In the special case of a
transformer with shared weights (i.e., in which all layers have identical weights) then the
alignment with this principal eigenvector is particularly evident empirically, and can also be shown analytically. The analogy also suggests a method to steer the output of the
transformer towards an arbitrary desired direction in
token space.
Read the full abstract ▾
Machine Learning
Courtroom Analogy: New Perspective on Uncertainty-Aware Classification
Taeseong Yoon and Heeyoung Kim
Single-pass uncertainty quantification (UQ) methods for classification represent uncertainty by predicting a tractable distribution over the class probability vector. While existing approaches primarily focus on enhancing the expressiveness of this distribution, they often provide limited insight into how predictive uncertainty is structured and aggregated, resulting in weak interpretability. We introduce the courtroom analogy, which conceptualizes uncertainty-aware classification as a structured debate among class-specific advocates. Each advocate forms a probabilistic opinion, and a final verdict is reached by aggregating these opinions using input-dependent plausibility weights. In this framework, each advocate's opinion is modeled as a Dirichlet distribution whose concentration parameter is decomposed into shared evidence and class-specific advocacy. This yields a structured mixture of Dirichlet distributions with semantically interpretable parameters. To instantiate this formulation, we propose Mixture of Dirichlet EXperts (MoDEX), a single-pass neural architecture that predicts the courtroom parameters, enabling efficient and expressive UQ while explicitly modeling uncertainty aggregation. We demonstrate that MoDEX enjoys strong theoretical properties and achieves state-of-the-art UQ performance across diverse
benchmarks, yielding interpretable uncertainty estimates with meaningful semantics.
Read the full abstract ▾
Machine Learning
Towards the Connection between Activation Sparsity and Flat Minima
Ze Peng, Jian Zhang, Lei Qi et al. (+2 more)
The observation that activation sparsity emerges in MLP blocks of standardly trained
Transformers offers an opportunity to drastically reduce computation costs without sacrificing performance. To theoretically explain this phenomenon, existing works have shown that activation sparsity does not result from the data properties or data fitting but from the implicit bias of the training process. However, these connections are obtained with strong assumptions, which cannot be applied to deep models standardly trained with a large number of steps. Different from these works, we find that the flatness of loss landscapes is also closely related to the MLP activation sparsity and can serve as a weaker and naturally emerging assumption standard deep networks. Specifically, we find that 1) the MLP activation sparsity equals a ratio between "augmented flatness" (a weighted sum of flatness measures) and the product of the input norm and activation gradient of the MLP. We empirically find that this ratio decreases during training, leading to sparse activations. 2) We also propose the notion of derivative sparsity, which reduces to activation sparsity under ReLU, but further enables
pruning in the backward propagation and is more stable than activation sparsity. With the theoretical findings, we can further encourage activation sparsity by decreasing the numerator and increasing the denominator of the ratio using three methods. These plug-and-play modifications can effectively reduce the ratio and produce sparser activations. Experiments on ImageNet-1K and C4 demonstrate relative improvements of at least 36% on inference sparsity and at least 50% on training sparsity over vanilla
Transformers, indicating further potential cost reduction in both inference and training
Read the full abstract ▾
All authors Ze Peng, Jian Zhang, Lei Qi, Yang Gao, Yinghuan Shi
Machine Learning · Cross-listed from stat.ML
Learning Sparse Compositional Functions with Norm-Constrained Neural Networks
Shuo Huang, Lorenzo Fiorito, Lorenzo Rosasco et al. (+1 more)
The ability of deep neural networks to learn hierarchical features is widely regarded as a key mechanism underlying their success in high-dimensional learning. Existing theory partially supports this view by establishing approximation rates based on parameter counts and sample complexity guarantees for compositional models without incurring the curse of dimensionality (CoD). To study overparameterized regimes, where the number of parameters exceeds the sample size, we develop a framework that measures complexity via the parameter norm. Within this approach, we establish approximation rates and excess risk bounds for learning sparse compositional functions whose compositional structure is represented by directed acyclic graphs (DAGs), using Frobenius norm-constrained deep neural networks. Our results have broad applicability since every function that is efficiently Turing computable admits sparse compositional representations. In particular, we cover a range of representative models, including multi-index models, binary tree structures, and general compositional architectures. The rates we derive show that deep networks can exploit the compositional structure of the target functions, effectively avoiding the CoD through hierarchical representations.
Read the full abstract ▾
All authors Shuo Huang, Lorenzo Fiorito, Lorenzo Rosasco, Tomaso Poggio
Machine Learning · Cross-listed from eess.AS
Decoding Stimulus Reconstruction-Based Auditory Attention Robustly in Unbalanced EEG Datasets
Yuanming Zhang, Yayun Liang, Zhibin Lin et al. (+1 more)
In the past decade, numerous studies have applied deep neural networks (DNNs) to decode auditory
attention (AAD) from Electroencephalogram (
EEG) signals via stimulus reconstruction. However, the influence of
dataset balance on the decoding performance of stimulus reconstruction-based AAD remains unexplored. In this study, three publicly available
EEG-AAD
datasets - KUL, DTU, and NJU cEEGrid - are used to construct both balanced and unbalanced experimental conditions. We hypothesize and demonstrate that stimulus reconstruction-based DNN decoders tend to produce overestimated decoding performance on unbalanced
datasets. To address this issue, we propose a leave-one-paired-envelope-out (LOPEO) cross-validation protocol. Experimental results confirm that LOPEO effectively prevents inflated decoding accuracy on unbalanced
datasets. While balanced
datasets are generally preferred in experimental design, LOPEO provides a principled evaluation framework for unbalanced
datasets that have already been published, filling an important gap in the field.
Read the full abstract ▾
All authors Yuanming Zhang, Yayun Liang, Zhibin Lin, Jing Lu
Machine Learning · Cross-listed from cs.CL
DVAO: Dynamic Variance-adaptive Advantage Optimization for Multi-reward Reinforcement Learning
Guochao Jiang, Jingyi Song, Guofeng Quan et al. (+3 more)
Reinforcement Learning has become a standard paradigm for aligning Large
Language Models with human intent and task requirements. While Group Relative Policy Optimization offers an efficient, value-model-free alternative to Proximal Policy Optimization, adapting it to real-world multi-reward settings remains challenging. Standard scalarization practices, such as Reward Combination and Advantage Combination, suffer from significant drawbacks: Reward Combination frequently generates advantages with excessively large squared magnitudes that lead to training instability, while Advantage Combination relies on static hyperparameters and ignores cross-objective correlations. To address these limitations, we propose Dynamic Variance-adaptive Advantage Optimization (DVAO), which dynamically adjusts combination weights based on the empirical reward variance of each objective within a rollout group, effectively up-weighting objectives with a stronger learning signal while suppressing noisy ones. We mathematically prove that DVAO maintains bounded advantage magnitudes for stable training and introduces a self-adaptive cross-objective regularization mechanism. Extensive experiments on mathematical
reasoning and tool-use
benchmarks using Qwen3 and Qwen2.5 models demonstrate that DVAO significantly outperforms baseline methods, achieving a superior multi-objective Pareto frontier and robust training stability.
Read the full abstract ▾
All authors Guochao Jiang, Jingyi Song, Guofeng Quan, Chuzhan Hao, Guohua Liu, Yuewei Zhang
Machine Learning
Generalized Evidential Deep Learning: From a Bayesian Perspective
Yuanye Liu, Yibo Gao, Yuanyang Chen et al. (+1 more)
Evidential Deep Learning (EDL) has emerged as an efficient, sampling-free strategy for uncertainty estimation. A series of EDL variants have been proposed to address specific limitations of the original framework, achieving notable success. However, the underlying theoretical structure of EDL and the relationships among these variants have received limited systematic investigation. In this work, we establish a principled theoretical foundation for EDL by interpreting it within a generalized
Bayesian framework that includes prior specification, posterior update, and training objective. We further characterize evidential uncertainty from a
Bayesian distributional uncertainty viewpoint, established via asymptotic analysis. Building on this perspective, we further propose Generalized Evidential Deep Learning (GEDL), a unified and extensible framework that explicitly disentangles the roles of individual components and systematically relates GEDL to existing variants. Extensive experiments demonstrate that GEDL yields comparable results on classification, uncertainty estimation and OOD detections, with theoretical grounding.
Read the full abstract ▾
All authors Yuanye Liu, Yibo Gao, Yuanyang Chen, Xiahai Zhuang
Machine Learning · Cross-listed from stat.ML
Optimal Design for Multinomial Logit Model with Applications to Best Assortment Identification
Joongkyu Lee and 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 $\tilde{O}\big(\frac{d \log N}{\Delta^2}\big)$, where $d$ is the feature dimension, $N$ is the number of arms, and $\Delta$ is the minimum revenue gap.
Read the full abstract ▾
Machine Learning · Cross-listed from stat.ML
Nonstationary Generalized Linear Bandits with Discounted Online Mirror Descent
Joongkyu Lee and Min-hwan Oh
We study nonstationary generalized linear bandits (GLBs), where the expected reward is modeled through a nonlinear link function with an unknown time-varying parameter. This framework encompasses a broad class of reward models, including linear, Bernoulli, and binomial rewards. Existing approaches are predominantly based on maximum-likelihood estimation (MLE), using sliding-window, restart, or discounting mechanisms to handle nonstationarity. Although these methods achieve statistically efficient regret guarantees, they generally require revisiting past observations at every round, which leads to computation and
memory costs that grow with time; moreover, several of them rely on a non-convex projection step. In this paper, we propose DOMD-GLB, a new
algorithm for nonstationary GLBs that utilizes discounted online mirror descent (DOMD) for parameter estimation, thereby incurring only $O(1)$ computation and
memory costs per round. We prove dynamic regret bounds of order $\tilde{O} \big(c_\mu^{-1/2} d^{3/4} P_T^{1/4} T^{3/4}\big)$ in drifting environments and $\tilde{O}\big(c_\mu^{-1/3} d^{2/3} \Gamma_T^{1/3} T^{2/3}\big) $in piecewise-stationary environments, where $d$ denotes the feature dimension, $T$ the time horizon, $P_T$ the path length, $\Gamma_T$ the number of change points, and $c_\mu$ a
curvature parameter associated with the link function, while substantially improving computational efficiency over prior work. To the best of our knowledge, this is the first
algorithm for nonstationary GLBs with per-round computation and
memory costs independent of time.
Read the full abstract ▾
Machine Learning
Changyu Chen, Xiting Wang and Rui Yan
Reinforcement learning for large
language models faces a fundamental trade-off between sample efficiency and asymptotic performance: strictly on-policy methods discard trajectories after a single update, while off-policy reuse introduces distribution mismatch that existing trust-region techniques mitigate primarily by enforcing conservative optimization, often leaving rich training signals underutilized. To investigate this, we perform extensive off-policy updates on fixed data. Our experiments reveal that aggressive multi-step optimization brings rapid initial gains, but excessive updates cause trajectory probabilities to deviate and
entropy to collapse, with performance plateauing early. Tightening KL constraints merely lowers the ceiling without resolving the degradation. This motivates Extreme Region Policy
Distillation (ERPD), a two-stage framework that decouples sample efficiency from KL efficiency. The first stage performs weakly constrained off-policy optimization on fixed data to maximally extract training signals. The resulting policy provides
token-level supervision. In the second stage, we distill these signals into the base policy under trust-region constraints, filtering harmful drift while preserving useful signals. The distilled policy achieves comparable or better performance with substantially smaller KL divergence, indicating that much of the first-stage divergence was spent on unnecessary drift rather than genuine improvement. Crucially, ERPD accommodates both strong and weak teachers: when aggressive optimization yields no stronger policy, even degenerate teachers provide effective supervision via alternative signal construction strategies. We validate ERPD on mathematical
reasoning, showing gains for strong base models where on-policy training plateaus, and reliable improvements with weak teachers.
Read the full abstract ▾
Machine Learning
Learning Latent Dynamical Causal Processes for Single-Cell Perturbation Prediction
Wenkang Jiang, Yuhang Liu, Erdun Gao et al. (+3 more)
Single-
cell perturbation prediction aims to infer how
cells respond to unseen interventions and to achieve out-of-distribution (OOD) generalization, providing a computational route to understanding how perturbations reshape cellular programs over time. Existing machine learning methods have made important progress, but typically capture only one side of the response. Latent causal approaches seek mechanisms that support generalization and interpretation, yet often treat perturbation effects as static outcomes. Temporal models describe how gene expression changes across time, but usually do not explicitly recover the latent causal generative mechanisms driving these changes. In practice, perturbation effects are both latent and dynamical: interventions act through unobserved cellular programs, whose states evolve over time and give rise to observed expression profiles. Motivated by this view, we propose a latent dynamical causal generative model for single-
cell perturbation data that jointly captures latent cellular programs, perturbation-conditioned mechanisms, and temporal
evolution. We further provide an identifiability analysis showing that, under suitable conditions, the latent causal variables are recoverable up to standard equivalence classes. Guided by this analysis, we develop CITE-VAE, a learning framework for recovering latent cellular programs and their perturbation-driven dynamics from single-
cell sequencing data. Experiments on Causal-3DIdent validate the theoretical results and the effectiveness of the proposed method in controlled settings. Additional experiments on real-world CRISPR-based single-
cell perturbation data show improved generalization to unseen perturbations compared with state-of-the-art baselines, highlighting the practical robustness of our approach.
Read the full abstract ▾
All authors Wenkang Jiang, Yuhang Liu, Erdun Gao, Ehsan Abbasnejad, Lina Yao, Javen Qinfeng Shi
Machine Learning
Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition
Yunqing Liu, Yi Zhou and Wenqi Fan
The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently,
diffusion and flow matching models have achieved remarkable success. However, there is a critical misalignment between their mathematical formulation and the physical reality of molecules. Existing approaches predominantly treat molecules as unstructured point clouds in Cartesian space, overlooking the intrinsic hierarchical mechanics where bond lengths and bond angles are relatively stiff, whereas torsion angles constitute the dominant flexible degrees of freedom. This lack of
manifold awareness forces models to relearn fundamental
geometric constraints from scratch, often leading to physically implausible intermediate structures. To address this, we propose GO-Flow that aligns generative modeling with molecular geometry via
manifold decomposition. Instead of forcing motion through Euclidean space, GO-Flow decomposes the generation process into three physically motivated subspaces: translation space with linear optimal transport, rotation space with geodesic flows on $SO(3)$, and conformation space with entropic optimal transport. This decomposition injects
geometric inductive biases and makes the generative paths better aligned with molecular degrees of freedom. When combined with equivariant neural architectures, it encourages rotation-consistent generation and improves
geometric validity. Extensive experiments on GEOM-Drugs and GEOM-QM9 demonstrate that GO-Flow achieves state-of-the-art generation quality. Notably, by learning straighter probability paths on the correct
manifolds naturally, our method enables high-fidelity sampling with as few as 50 steps, effectively bridging the gap between structural precision and computational efficiency.
Read the full abstract ▾
Machine Learning · Cross-listed from stat.ML
Rao-Blackwellized Score Matching on Manifolds
Divit Rawal
We study denoising score matching (DSM) when data are drawn from an embedded
manifold $M \subset \mathbb{R}^D$. We show that under ambient Gaussian corruption, the target has variance that diverges as the noise scale decreases and correct for it by regressing against the conditional expectation given the nearest point projection on the
manifold: the $L^2$-optimal Rao-Blackwellized target. We then compute the small-noise expansion of this target and show that it recovers the true intrinsic Riemannian score to first order, with a second-order bias from a Tweedie term and two
geometric terms dependent on how the
manifold is embedded in ambient space: a
curvature operator acting on the intrinsic score, and an additive drift generated by the spatial variation of the
embedding's second fundamental form. On hyperspheres, we derive a simplified formula and show that both
geometric terms vanish exactly on $S^2$, offering a theoretical explanation for why ambient DSM performs comparably to intrinsic methods on real Earth science spherical data in prior work.
Read the full abstract ▾
Machine Learning
RotMoLE: Enhancing Mixture of Low-Rank Experts through Rotational Gating Mechanism
Mengyang Sun, Maochuan Dou, Tao Feng et al. (+5 more)
While Large
Language Models (LLMs) are commonly fine-tuned to handle domain-specific tasks before being applied to vertical applications, adapting them to complex scenarios with diverse specialized knowledge remains challenging. Meanwhile, Mixture-of-Experts (MoE) architecture has risen as a crucial paradigm for training LLMs, and some recent works have also incorporated MoE into Parameter-Efficient Fine-Tuning (PEFT) to propose the Mixture of Low-rank Experts (MoE-LoRA), to enhance the power of low-rank adapters for learning complicated knowledge. However, conventional gating mechanisms in MoE typically apply only a scalar reweighing to selected experts, thereby limiting their underlying capacity of representation and generalization. Motivated and enabled by the low-rank structures in MoE-LoRA, we propose RotMoLE, a specialized MoE framework for low-rank experts featuring an additional rotation gate. Beyond simple scaling, RotMoLE implements a rotation mechanism for each selected expert, enabling superior expert exploitation and specialization for learning diverse data, especially when expert candidates are limited. Empirical results on complex multi-task and
multilingual training scenarios validate our effectiveness.
Read the full abstract ▾
All authors Mengyang Sun, Maochuan Dou, Tao Feng, Dan Zhang, Yihao Wang, Junpeng Liu, Yifan Zhu, Jie Tang
Machine Learning
Learning Permutation from Structure Without Supervision
Ran Eisenberg and Ofir Lindenbaum
Many learning problems require uncovering a hidden ordering that reveals structure in unordered data, such as monotonicity in sorting or spatial continuity in jigsaw reconstruction. In these settings, permutations can be learned as latent operators by optimizing objectives defined directly on the reordered output, often without access to ground-truth orderings. Differentiable relaxations such as Gumbel-Sinkhorn make this approach practical by approximating permutation
matrices with doubly
stochastic matrices. However, learning from structure without supervision induces a non-uniform uncertainty: some assignments become confident early, while others remain ambiguous. Existing methods control this process using a single global temperature, forcing all assignments to sharpen or diffuse simultaneously and leading to instability at scale. We introduce an
entropy-adaptive formulation of Gumbel-Sinkhorn that locally modulates temperature based on assignment uncertainty. This allows confident assignments to discretize early while preserving exploration where uncertainty remains. Across sorting and jigsaw reconstruction tasks and in routing-style settings, adaptive
entropy control improves training stability and final permutation quality relative to fixed-temperature baselines, particularly as problem size and assignment ambiguity increase.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.CL
BC Protocol: Structured Dual-Expert Dialogue for Eliciting High-Quality Chain-of-Thought Post-Training Data
Bo Zou and Chao Xu
High-quality expert chain-of-thought (CoT) data is one of the core bottlenecks in large
language model (LLM) post-training. Existing data production methods each have structural limitations: crowdsourced annotation lacks deep
reasoning paths; expert solo writing is constrained by the "expert blind spot" – experts structurally skip
reasoning steps they consider obvious; RLHF only produces preference signals rather than
reasoning chains. This paper proposes the BC Protocol – a structured dual-expert elicitation method for LLM post-training data production. The method carefully pairs a domain expert (crystallized intelligence) with a knowledge engineer (fluid intelligence), systematically externalizing the expert's implicit judgments as natural
language reasoning chains. We introduce the Participant Aptitude Model, which defines six participant characteristic dimensions that affect elicitation quality. "Calibrated Ignorance" is an original concept proposed in this paper. We further propose "Selection-over-Prescription" as a methodological principle: for implicit knowledge elicitation tasks, investing quality-control resources in personnel selection yields a higher return than investing the same resources in process design. In a controlled experiment in the narrative fiction domain, we directly compared CoT produced by BC Protocol dual dialogue (Group A, (n=20)) against CoT written independently by the same domain expert (Group B, (n=20)). Three cross-vendor judge models – GPT-4o, Claude Opus 4.5, and Gemini 2.5 Pro – conducted blind evaluation across five dimensions (600 ratings total). Results show that the BC Protocol achieves an overwhelming advantage in "naturalness of
reasoning process" (Group A mean 4.80 vs. Group B mean 1.30, (p=2.4\times10^{-8}), Cliff's (\delta=1.0)).
Read the full abstract ▾
Machine Learning
SiST-GNN: Simultaneous Spatial-Temporal Message Passing for Dynamic Graph Representation Learning
Shubhajit Roy and Anirban Dasgupta
Dynamic graph neural networks (DGNNs) that operate on snapshot sequences typically fall into one of two categories. Temporal-first approaches build per-node temporal
embeddings and only afterward perform spatial aggregation, whereas Spatial-first approaches invert this order, feeding the output of a graph convolution into a downstream temporal module. In either case, the rigid sequencing forces the second stage to consume an already-compressed summary produced by the first, ruling out joint
reasoning over
topology and
evolution; effectively, the message-passing operator never gets to weight a neighbor's contribution by that neighbor's past trajectory. This paper introduces SiST-GNN (Simultaneous Spatial-Temporal GNN), which fuses the two signals inside a single message-passing operation rather than chaining them. At each snapshot, we maintain a recurrent hidden state per node that summarises its history, pairs it with the node's current feature vector, and treats the pair as two nodes joined by a cross-time edge; running a standard graph convolution on this temporally augmented graph yields the updated representation. We compare against fourteen link-prediction baselines under both the fixed-split and live-update evaluation regimes, and eleven baselines on node classification. Across the public
benchmarks, SiST-GNN improves on the strongest prior method in link prediction by 1-18% in the fixed-split setting, and is the leading learned method on five of six
datasets in the live-update setting, improving on the strongest prior method by 1-158% there. We additionally derive three dynamic node-classification tasks by discretizing the underlying continuous-time event streams; here SiST-GNN beats the leading discrete-time (DTDG) baseline by 7-23% and matches continuous-time (CTDG) methods that consume the raw events directly.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.CG
TopoAlign: Topology-Aware Visual Representation Alignment
Xinyuan Yan, Rita Sevastjanova, Mennatallah El-Assady et al. (+1 more)
Neural networks encode inputs as high-dimensional vectors, known as representations, that capture how models process data by encoding task-relevant structure and semantics. Representation
alignment refers to the degree to which different models, layers, or training conditions produce similar representations for the same inputs, with important implications for model interpretation, selection, and robustness analysis. Existing approaches to measure
alignment primarily rely on
geometric properties, such as neighborhood and cluster similarity, offering limited insight into the global organization of representations. In this work, we present TopoAlign, a
topology-aware framework for visually comparing model representations from a structural perspective. Leveraging mapper graphs from topological data analysis, TopoAlign jointly analyzes graphs constructed from representations of shared inputs across different models or layers. The framework supports a top-down comparative workflow: it first performs global structure
alignment via joint force-directed optimization to produce coordinated graph layouts; it then identifies local correspondences through automated detection of structurally matching regions, visualized with Bubble Sets; and finally it enables fine-grained pattern inspection through motif-based queries and membrane-inspired visualizations. We demonstrate TopoAlign through case studies on
language and
multimodal models, complemented by expert feedback. Our results show that TopoAlign provides meaningful insights into representation structure and
alignment from a topological perspective.
Read the full abstract ▾
All authors Xinyuan Yan, Rita Sevastjanova, Mennatallah El-Assady, Bei Wang
Machine Learning · Cross-listed from cs.SD
A Multimodal Framework for Dementia Detection via Linguistic and Acoustic Representation Learning
Loukas Ilias and Dimitris Askounis
Alzheimer's disease (AD) is a progressive neurodegenerative disorder and the leading cause of dementia, affecting
memory,
reasoning, communication, and daily functioning. Early diagnosis is particularly important, as timely intervention may help slow cognitive decline and improve patient care. Recent studies have demonstrated that spontaneous
speech contains valuable linguistic and acoustic biomarkers associated with dementia. However, existing approaches often rely on independently trained modality-specific models, feature concatenation strategies, ensemble methods, or
attention-based fusion mechanisms that do not explicitly maximize the dependency between
speech and transcript representations. In this work, we propose a
multimodal deep learning framework for automatic dementia detection that jointly exploits
speech and transcript information in an end-to-end trainable manner. Specifically,
speech recordings are divided into 10-second segments and passed through a pre-trained HuBERT model to extract contextualized acoustic representations. To better capture informative temporal
speech characteristics, attentive statistics pooling is employed to aggregate frame-level acoustic
embeddings. For the textual modality, transcripts are encoded using a pre-trained BERT model, where the [CLS]
token representation is used as the linguistic
embedding. The acoustic and textual representations are subsequently combined using an
attention-based Audio-Text Fusion (AT-Fusion) mechanism. In addition, we introduce a MINE objective to maximize the mutual information between modalities and improve
multimodal representation
alignment. The fused
multimodal representation is finally used for dementia classification. Experiments conducted on the publicly available ADReSS Challenge and PROCESS-2
dataset demonstrate the effectiveness and robustness of the proposed approach for
speech-based dementia assessment.
Read the full abstract ▾
Machine Learning
DeepSeekMath Meets Order Book: Group-Aware Policy Optimization for High-Frequency Directional Trading
Sayak Charabarty and Souradip Pal
This paper studies reinforcement learning for high-frequency trading on limit order books by pairing an Order-Flow-based state model with policy-gradient methods. Instead of value-based RL techniques like tabular Q-learning, our approach deploys policy-based methods like vanilla PPO and DeepSeekMath-inspired variants like GRPO and GSPO, that use group-normalized updates and downside-aware shaping. On backtests with financial assets AMZN, AAPL, and GOOG under a simplified backtesting setup based on spread-scaled rewards, these new policies improve net average PnL, profitability, and drawdown over the Q-Learning baseline. Our results show that (1) Order-Flow signals are an adequate state for policy RL and (2) group-aware PPO surrogates are preferable over value-based baselines.
Read the full abstract ▾
Machine Learning · Cross-listed from stat.ML
From DPPs to $k$-DPPs: identifiability analysis via spectral decomposition
Hideitsu Hino and Keisuke Yano
We study the geometry of determinantal point processes (DPPs) through the spectral decomposition $L=U\Lambda U^{\top}$. The spectrum $\Lambda$ governs the cardinality distribution via elementary symmetric
polynomials, while the eigenspace orientation $U$ governs the conditional law within each fixed-cardinality stratum. Conditioning on cardinality $k$ yields the $k$-DPP, for which the identifiability structure changes fundamentally: the spectral parameter becomes identifiable only up to a common scale, and the eigenspace rotation parameter is identifiable only through squared minors of the eigenvector
matrix. We characterize the identifiability gap precisely, via three explicit invariances (scale, sign similarity, and eigenspace rotation) and a dimension-counting
theorem showing the existence of additional continuous non-identifiability whenever $\binom{N}{k}<N(N+1)/2$. In contrast, for the full DPP the non-identifiability comes only from the discrete sign similarity.
Read the full abstract ▾
Machine Learning
SAE-FD: Sparse Autoencoder Feature Distillation for Continual Learning of Large Language Models
Mingxu Zhang, Yuhan Li, Lujundong Li et al. (+3 more)
Continual learning enables large
language models to adapt to evolving tasks without retraining from scratch, yet catastrophic forgetting remains a central obstacle. Among continual learning methods, regularization-based approaches are widely used to constrain model updates and reduce forgetting, operating in weight space, gradient space, or output space. However, these dense representation spaces suffer from feature superposition, where multiple concepts are encoded in overlapping dimensions, making it difficult to selectively protect previously learned knowledge without impeding new-task learning. To address this issue, we propose \method (Sparse Autoencoder Feature
Distillation), which anchors model representations in the sparse feature space of a pre-trained Sparse Autoencoder, where dense activations are decomposed into a sparse overcomplete basis that reduces representational
entanglement, enabling more targeted regularization with less interference to new-task learning. Experiments on two continual learning
benchmarks across three model architectures show that \method consistently outperforms existing regularization-based methods, achieving up to 52.70% average accuracy with only -0.46 backward transfer.
Read the full abstract ▾
All authors Mingxu Zhang, Yuhan Li, Lujundong Li, Dazhong Shen, Hui Xiong, Ying Sun
Machine Learning · Cross-listed from stat.ML
Guided Flow Matching for Forward and Inverse PDE Problems with Sparse Observations: Algorithm and Theory
Xifeng Zhang and Jin Zhao
Reconstructing PDE solutions from sparse observations is a core challenge in scientific computing. We present FM4PDE, a flow-matching generative framework that learns the joint distribution of PDE coefficients (or initial states) and solutions (or final states), enabling both forward simulation and inverse recovery with limited paired data. At inference, sampling is guided by a composite loss that enforces agreement with sparse measurements and reduces the PDE residual; we support deterministic,
stochastic, and hybrid samplers. We provide error guarantees for these guided procedures. For the deterministic optimizer, a coercivity condition ensures trajectory boundedness and a phase-wise contraction yields logarithmic complexity in the target accuracy. For the
stochastic sampler, we introduce adaptive guidance and assume dissipativity of the velocity field to obtain uniform moment bounds independent of the noise-floor parameter. This leads to
polynomial-time error bounds, and a matching lower bound shows constant guidance induces an unavoidable positive bias, motivating adaptivity. A hybrid deterministic-
stochastic analysis is also provided. Experiments on static and time-dependent
benchmark PDEs demonstrate competitive accuracy and faster inference than
diffusion-based generative models.
Read the full abstract ▾
Machine Learning
Relative Repairability: A Calibration-Based Diagnostic for High-Sparsity Post-Pruning Allocation
Qishi Zhan, Liang He, Minxuan Hu et al. (+1 more)
At very high sparsity, neural network
pruning does more than decide which weights remain. It also determines where
pruning induced damage is placed across the network, and whether that damage can be recovered by a fixed lightweight repair procedure. We study this problem through the lens of repair conditioned sparsity allocation. We introduce Relative Repairability (RR), a calibration based diagnostic that compares the raw activation distortion caused by layerwise
pruning with the residual distortion left after channelwise variance matching repair. RR estimates the fraction of local damage that remains after repair, using only unlabeled calibration data. Across ResNet18, ResNet34, and VGG16 BN on CIFAR10 and CIFAR100, we find that RR is not a universally dominant allocation rule. Instead, it is most useful near an architecture dependent recoverability transition, where standard structural or magnitude based allocation priors begin to lose reliability but post repair recovery has not yet fully collapsed. On CIFAR100 ResNet18, a fine grained sweep shows that RR improves over ERK across the central transition band and surpasses LAMP near the upper part of this band. A projection forced ablation further shows that capped ERK can over protect projection layers, shifting excessive sparsity onto regular convolutions and reducing post repair recovery. These results suggest that high sparsity
pruning should allocate not only retained weights, but also repairable damage.
Read the full abstract ▾
All authors Qishi Zhan, Liang He, Minxuan Hu, Ziheng Chen