Authors: Philip Maus
Abstract: Outlier detection is a well-researched and crucial problem in machine learning. However, there is little research on string data outlier detection, as most literature focuses on outlier detection of numerical data. A robust string data outlier detection algorithm could assist with data cleaning or anomaly detection in system log files. In this thesis, we compare two string outlier detection algorithms. Firstly, we introduce a variant of the well-known local outlier factor algorithm, which we tailor to detect outliers on string data using the Levenshtein measure to calculate the density of the dataset. We present a differently weighted Levenshtein measure, which considers hierarchical character classes and can be used to tune the algorithm to a specific string dataset. Secondly, we introduce a new kind of outlier detection algorithm based on the hierarchical left regular expression learner, which infers a regular expression for the expected data. Using various datasets and parameters, we experimentally show that both algorithms can conceptually find outliers in string data. We show that the regular expression-based algorithm is especially good at finding outliers if the expected values have a distinct structure that is sufficiently different from the structure of the outliers. In contrast, the local outlier factor algorithms are best at finding outliers if their edit distance to the expected data is sufficiently distinct from the edit distance between the expected data.
Authors: Haoze Song, Zhihao Li, Mengyi Deng, Xin Li, Duyi Pan, Zhilu Lai, Wei Wang
Abstract: Neural operators (NOs) provide fast, resolution-invariant surrogates for mapping input fields to PDE solution fields, but their predictions can exhibit significant epistemic uncertainty due to finite data, imperfect optimization, and distribution shift. For practical deployment in scientific computing, uncertainty quantification (UQ) must be both computationally efficient and spatially faithful, i.e., uncertainty bands should align with the localized residual structures that matter for downstream risk management. We propose a structure-aware epistemic UQ scheme that exploits the modular anatomy common to modern NOs (lifting-propagation-recovering). Instead of applying unstructured weight perturbations (e.g., naive dropout) across the entire network, we restrict Monte Carlo sampling to a module-aligned subspace by injecting stochasticity only into the lifting module, and treat the learned solver dynamics (propagation and recovery) as deterministic. We instantiate this principle with two lightweight lifting-level perturbations, including channel-wise multiplicative feature dropout and a Gaussian feature perturbation with matched variance, followed by standard calibration to construct uncertainty bands. Experiments on challenging PDE benchmarks (including discontinuous-coefficient Darcy flow and geometry-shifted 3D car CFD surrogates) demonstrate that the proposed structure-aware design yields more reliable coverage, tighter bands, and improved residual-uncertainty alignment compared with common baselines, while remaining practical in runtime.
Authors: Dennis Thumm, Ying Chen
Abstract: Prior-data fitted networks (PFNs) have emerged as powerful foundation models for tabular causal inference, yet their extension to time series remains limited by the absence of synthetic data generators that provide interventional targets. Existing time series benchmarks generate observational data with ground-truth causal graphs but lack the interventional data required for training causal foundation models. To address this, we propose \textbf{CausalTimePrior}, a principled framework for generating synthetic temporal structural causal models (TSCMs) with paired observational and interventional time series. Our prior supports configurable causal graph structures, nonlinear autoregressive mechanisms, regime-switching dynamics, and multiple intervention types (hard, soft, time-varying). We demonstrate that PFNs trained on CausalTimePrior can perform in-context causal effect estimation on held-out TSCMs, establishing a pathway toward foundation models for time series causal inference.
Authors: Ben Halstead, Yun Sing Koh, Patricia Riddle, Mykola Pechenizkiy, Albert Bifet, Russel Pears
Abstract: Streaming sources of data are becoming more common as the ability to collect data in real-time grows. A major concern in dealing with data streams is concept drift, a change in the distribution of data over time, for example, due to changes in environmental conditions. Representing concepts (stationary periods featuring similar behaviour) is a key idea in adapting to concept drift. By testing the similarity of a concept representation to a window of observations, we can detect concept drift to a new or previously seen recurring concept. Concept representations are constructed using meta-information features, values describing aspects of concept behaviour. We find that previously proposed concept representations rely on small numbers of meta-information features. These representations often cannot distinguish concepts, leaving systems vulnerable to concept drift. We propose FiCSUM, a general framework to represent both supervised and unsupervised behaviours of a concept in a fingerprint, a vector of many distinct meta-information features able to uniquely identify more concepts. Our dynamic weighting strategy learns which meta-information features describe concept drift in a given dataset, allowing a diverse set of meta-information features to be used at once. FiCSUM outperforms state-of-the-art methods over a range of 11 real world and synthetic datasets in both accuracy and modeling underlying concept drift.
Authors: Zeyuan Guo, Enmao Diao, Cheng Yang, Chuan Shi
Abstract: The success of large pretrained Transformers is closely tied to tokenizers, which convert raw input into discrete symbols. Extending these models to graph-structured data remains a significant challenge. In this work, we introduce a graph tokenization framework that generates sequential representations of graphs by combining reversible graph serialization, which preserves graph information, with Byte Pair Encoding (BPE), a widely adopted tokenizer in large language models (LLMs). To better capture structural information, the graph serialization process is guided by global statistics of graph substructures, ensuring that frequently occurring substructures appear more often in the sequence and can be merged by BPE into meaningful tokens. Empirical results demonstrate that the proposed tokenizer enables Transformers such as BERT to be directly applied to graph benchmarks without architectural modifications. The proposed approach achieves state-of-the-art results on 14 benchmark datasets and frequently outperforms both graph neural networks and specialized graph transformers. This work bridges the gap between graph-structured data and the ecosystem of sequence models. Our code is available at \href{https://github.com/BUPT-GAMMA/Graph-Tokenization-for-Bridging-Graphs-and-Transformers}{\color{blue}here}.
URLs: https://github.com/BUPT-GAMMA/Graph-Tokenization-for-Bridging-Graphs-and-Transformers
Authors: Mynampati Sri Ranganadha Avinash
Abstract: Sparse Mixture-of-Experts (MoE) architectures enable efficient scaling of large language models through conditional computation, yet the routing mechanisms responsible for expert selection remain poorly understood. In this work, we introduce routing signatures, a vector representation summarizing expert activation patterns across layers for a given prompt, and use them to study whether MoE routing exhibits task-conditioned structure. Using OLMoE-1B-7B-0125-Instruct as an empirical testbed, we show that prompts from the same task category induce highly similar routing signatures, while prompts from different categories exhibit substantially lower similarity. Within-category routing similarity (0.8435 +/- 0.0879) significantly exceeds across-category similarity (0.6225 +/- 0.1687), corresponding to Cohen's d = 1.44. A logistic regression classifier trained solely on routing signatures achieves 92.5% +/- 6.1% cross-validated accuracy on four-way task classification. To ensure statistical validity, we introduce permutation and load-balancing baselines and show that the observed separation is not explained by sparsity or balancing constraints alone. We further analyze layer-wise signal strength and low-dimensional projections of routing signatures, finding that task structure becomes increasingly apparent in deeper layers. These results suggest that routing in sparse transformers is not merely a balancing mechanism, but a measurable task-sensitive component of conditional computation. We release MOE-XRAY, a lightweight toolkit for routing telemetry and analysis.
Authors: Sascha Marton
Abstract: Tree-based models are widely recognized for their interpretability and have proven effective in various application domains, particularly in high-stakes domains. However, learning decision trees (DTs) poses a significant challenge due to their combinatorial complexity and discrete, non-differentiable nature. As a result, traditional methods such as CART, which rely on greedy search procedures, remain the most widely used approaches. These methods make locally optimal decisions at each node, constraining the search space and often leading to suboptimal tree structures. Additionally, their demand for custom training methods precludes a seamless integration into modern machine learning (ML) approaches. In this thesis, we propose a novel method for learning hard, axis-aligned DTs through gradient descent. Our approach utilizes backpropagation with a straight-through operator on a dense DT representation, enabling the joint optimization of all tree parameters, thereby addressing the two primary limitations of traditional DT algorithms. First, gradient-based training is not constrained by the sequential selection of locally optimal splits but, instead, jointly optimizes all tree parameters. Second, by leveraging gradient descent for optimization, our approach seamlessly integrates into existing ML approaches e.g., for multimodal and reinforcement learning tasks, which inherently rely on gradient descent. These advancements allow us to achieve state-of-the-art results across multiple domains, including interpretable DTs rees for small tabular datasets, advanced models for complex tabular data, multimodal learning, and interpretable reinforcement learning without information loss. By bridging the gap between DTs and gradient-based optimization, our method significantly enhances the performance and applicability of tree-based models across various ML domains.
Authors: Eliran Sherzer
Abstract: The superposition of arrival processes is a fundamental yet analytically intractable operation in queueing networks when inputs are general non-renewal streams. Classical methods either reduce merged flows to renewal surrogates, rely on computationally prohibitive Markovian representations, or focus solely on mean-value performance measures. We propose a scalable data-driven superposition operator that maps low-order moments and autocorrelation descriptors of multiple arrival streams to those of their merged process. The operator is a deep learning model trained on synthetically generated Markovian Arrival Processes (MAPs), for which exact superposition is available, and learns a compact representation that accurately reconstructs the first five moments and short-range dependence structure of the aggregate stream. Extensive computational experiments demonstrate uniformly low prediction errors across heterogeneous variability and correlation regimes, substantially outperforming classical renewal-based approximations. When integrated with learning-based modules for departure-process and steady-state analysis, the proposed operator enables decomposition-based evaluation of feed-forward queueing networks with merging flows. The framework provides a scalable alternative to traditional analytical approaches while preserving higher-order variability and dependence information required for accurate distributional performance analysis.
Authors: Renwei Meng
Abstract: Electroencephalography(EEG)-basedemotionrecognitionre- mains challenging in cross-subject settings due to severe inter-subject variability. Existing methods mainly learn subject-invariant features, but often under-exploit stimulus-locked group regularities shared across sub- jects. To address this issue, we propose the Group Resonance Network (GRN), which integrates individual EEG dynamics with offline group resonance modeling. GRN contains three components: an individual en- coder for band-wise EEG features, a set of learnable group prototypes for prototype-induced resonance, and a multi-subject resonance branch that encodes PLV/coherence-based synchrony with a small reference set. A resonance-aware fusion module combines individual and group-level rep- resentations for final classification. Experiments on SEED and DEAP under both subject-dependent and leave-one-subject-out protocols show that GRN consistently outperforms competitive baselines, while abla- tion studies confirm the complementary benefits of prototype learning and multi-subject resonance modeling.
Authors: Piragash Manmatharasan, Girma Bitsuamlak, Katarina Grolinger
Abstract: Building design optimization often depends on physics-based simulation tools such as EnergyPlus, which, although accurate, are computationally expensive and slow. Surrogate models provide a faster alternative, yet most are location-specific, and even weather-informed variants require simulations from many sites to generalize to unseen locations. This limitation arises because existing methods do not fully exploit the short-term weather-driven energy patterns shared across regions, restricting their scalability and reusability. This study introduces a high-resolution (weekly) weather-informed surrogate modeling approach that enhances model reusability across locations. By capturing recurring short-term weather-energy demand patterns common to multiple regions, the proposed method produces a generalized surrogate that performs well beyond the training location. Unlike previous weather-informed approaches, it does not require extensive simulations from multiple sites to achieve strong generalization. Experimental results show that when trained on a single location, the model maintains high predictive accuracy for other sites within the same climate zone, with no noticeable performance loss, and exhibits only minimal degradation when applied across different climate zones. These findings demonstrate the potential of climate-informed generalization for developing scalable and reusable surrogate models, supporting more sustainable and optimized building design practices.
Authors: Radhakrishnan Delhibabu
Abstract: While Quantum Convolutional Neural Networks (QCNNs) offer a theoretical paradigm for quantum machine learning, their practical implementation is severely bottlenecked by barren plateaus -- the exponential vanishing of gradients -- and poor empirical accuracy compared to classical counterparts. In this work, we propose a novel QCNN architecture utilizing localized cost functions and a hardware-efficient tensor-network initialization strategy to provably mitigate barren plateaus. We evaluate our scalable QCNN on the MNIST dataset, demonstrating a significant performance leap. By resolving the gradient vanishing issue, our optimized QCNN achieves a classification accuracy of 98.7\%, a substantial improvement over the baseline QCNN accuracy of 52.32\% found in unmitigated models. Furthermore, we provide empirical evidence of a parameter-efficiency advantage, requiring $\mathcal{O}(\log N)$ fewer trainable parameters than equivalent classical CNNs to achieve $>95\%$ convergence. This work bridges the gap between theoretical quantum utility and practical application, providing a scalable framework for quantum computer vision tasks without succumbing to loss landscape concentration.
Authors: Shirin Amiraslani, Xin Gao
Abstract: Transformer self-attention computes pairwise token interactions, yet protein sequence to phenotype relationships often involve cooperative dependencies among three or more residues that dot product attention does not capture explicitly. We introduce Higher-Order Modular Attention, HOMA, a unified attention operator that fuses pairwise attention with an explicit triadic interaction pathway. To make triadic attention practical on long sequences, HOMA employs block-structured, windowed triadic attention. We evaluate on three TAPE benchmarks for Secondary Structure, Fluorescence, and Stability. Our attention mechanism yields consistent improvements across all tasks compared with standard self-attention and efficient variants including block-wise attention and Linformer. These results suggest that explicit triadic terms provide complementary representational capacity for protein sequence prediction at controllable additional computational cost.
Authors: Jongwoo Ko, Sara Abdali, Young Jin Kim, Tianyi Chen, Pashmina Cameron
Abstract: On-policy distillation is pivotal for transferring reasoning capabilities to capacity-constrained models, yet remains prone to instability and negative transfer. We show that on-policy distillation can be interpreted, both theoretically and empirically, as a form of policy optimization, where the teacher-student log-likelihood ratio acts as a token reward. From this insight, we introduce REOPOLD (Relaxed On-Policy Distillation) a framework that stabilizes optimization by relaxing the strict imitation constraints of standard on-policy distillation. Specifically, REOPOLD temperately and selectively leverages rewards from the teacher through mixture-based reward clipping, entropy-based token-level dynamic sampling, and a unified exploration-to-refinement training strategy. Empirically, REOPOLD surpasses its baselines with superior sample efficiency during training and enhanced test-time scaling at inference, across mathematical, visual, and agentic tool-use reasoning tasks. Specifically, REOPOLD outperforms recent RL approaches achieving 6.7~12x greater sample efficiency and enables a 7B student to match a 32B teacher in visual reasoning with a ~3.32x inference speedup.
Authors: Amit Singh, Vedant Nipane, Pulkit Agrawal, Jatin Kishnani
Abstract: Large language models (LLMs) demonstrate strong code generation abilities in general-purpose programming languages but remain limited in specialized domains such as low-level embedded systems programming. This domain involves hardware register manipulation, vendor-specific SDKs, real-time operating system APIs, and hardware abstraction layers that are underrepresented in standard pretraining corpora. We introduce H2LooP Spark Preview, a continual pretraining (CPT) pipeline that adapts the OLMo-3-7B-a fully open language model to the embedded systems domain using BF16 LoRA with rank-stabilized scaling on 8 NVIDIA H100 GPUs. Our training corpus is constructed from repository-datasheet pairs covering 100B tokens of raw embedded systems data across 117 manufacturers, processed using the hierarchical datasheet-to-code mapping approach proposed in SpecMap (Nipane et al., 2026). The resulting curated dataset split contains 23.5B tokens across 13 embedded domains. Continual pretraining with high-rank LoRA (r=512) yields substantial gains, reducing in-domain perplexity by 70.4% and held-out repository perplexity by 66.1%. On generative code completion benchmarks spanning 13 embedded domains, our 7B model outperforms Claude Opus 4.6 and Qwen3-Coder-30B on 8 categories in token accuracy, showing that targeted continual pretraining enables smaller open-weight models to rival frontier systems on specialized technical tasks. We release the production training checkpoint on Huggingface as an open-source artifact.
Authors: Gideon Popoola, John Sheppard
Abstract: Fairness in machine learning research has largely focused on outcome-oriented fairness criteria such as Equalized Odds, while comparatively less attention has been given to procedural-oriented fairness, which addresses how a model arrives at its predictions. Neglecting procedural fairness means it is possible for a model to generate different explanations for different protected groups, thereby eroding trust. In this work, we introduce Group Counterfactual Integrated Gradients (GCIG), an in-processing regularization framework that enforces explanation invariance across groups, conditioned on the true label. For each input, GCIG computes explanations relative to multiple Group Conditional baselines and penalizes cross-group variation in these attributions during training. GCIG formalizes procedural fairness as Group Counterfactual explanation stability and complements existing fairness objectives that constrain predictions alone. We compared GCIG empirically against six state-of-the-art methods, and the results show that GCIG substantially reduces cross-group explanation disparity while maintaining competitive predictive performance and accuracy-fairness trade-offs. Our results also show that aligning model reasoning across groups offers a principled and practical avenue for advancing fairness beyond outcome parity.
Authors: Sai V R Chereddy
Abstract: The paper explores how video models trained for classification tasks represent nuanced, hidden semantic information that may not affect the final outcome, a key challenge for Trustworthy AI models. Through Explainable and Interpretable AI methods, specifically mechanistic interpretability techniques, the internal circuit responsible for representing the action's outcome is reverse-engineered in a pre-trained video vision transformer, revealing that the "Success vs Failure" signal is computed through a distinct amplification cascade. While there are low-level differences observed from layer 0, the abstract and semantic representation of the outcome is progressively amplified from layers 5 through 11. Causal analysis, primarily using activation patching supported by ablation results, reveals a clear division of labor: Attention Heads act as "evidence gatherers", providing necessary low-level information for partial signal recovery, while MLP Blocks function as robust "concept composers", each of which is the primary driver to generate the "success" signal. This distributed and redundant circuit in the model's internals explains its resilience to simple ablations, demonstrating a core computational pattern for processing human-action outcomes. Crucially, the existence of this sophisticated circuit for representing complex outcomes, even within a model trained only for simple classification, highlights the potential for models to develop forms of 'hidden knowledge' beyond their explicit task, underscoring the need for mechanistic oversight for building genuinely Explainable and Trustworthy AI systems intended for deployment.
Authors: Xiangwen Wang, Ananth Balashankar, Varun Chandrasekaran
Abstract: Large language models remain vulnerable to jailbreak attacks, yet we still lack a systematic understanding of how jailbreak success scales with attacker effort across methods, model families, and harm types. We initiate a scaling-law framework for jailbreaks by treating each attack as a compute-bounded optimization procedure and measuring progress on a shared FLOPs axis. Our systematic evaluation spans four representative jailbreak paradigms, covering optimization-based attacks, self-refinement prompting, sampling-based selection, and genetic optimization, across multiple model families and scales on a diverse set of harmful goals. We investigate scaling laws that relate attacker budget to attack success score by fitting a simple saturating exponential function to FLOPs--success trajectories, and we derive comparable efficiency summaries from the fitted curves. Empirically, prompting-based paradigms tend to be the most compute-efficient compared to optimization-based methods. To explain this gap, we cast prompt-based updates into an optimization view and show via a same-state comparison that prompt-based attacks more effectively optimize in prompt space. We also show that attacks occupy distinct success--stealthiness operating points with prompting-based methods occupying the high-success, high-stealth region. Finally, we find that vulnerability is strongly goal-dependent: harms involving misinformation are typically easier to elicit than other non-misinformation harms.
Authors: Orit Davidovich, Zohar Ringel
Abstract: We formally define Algorithmic Capture (i.e., ``grokking'' an algorithm) as the ability of a neural network to generalize to arbitrary problem sizes ($T$) with controllable error and minimal sample adaptation, distinguishing true algorithmic learning from statistical interpolation. By analyzing infinite-width transformers in both the lazy and rich regimes, we derive upper bounds on the inference-time computational complexity of the functions these networks can learn. We show that despite their universal expressivity, transformers possess an inductive bias towards low-complexity algorithms within the Efficient Polynomial Time Heuristic Scheme (EPTHS) class. This bias effectively prevents them from capturing higher-complexity algorithms, while allowing success on simpler tasks like search, copy, and sort.
Authors: Charles L. Wang, Cady Chen, Ziwei Gong, Julia Hirschberg
Abstract: Automatic speech recognition (ASR) for pathological speech remains underexplored, especially for Huntington's disease (HD), where irregular timing, unstable phonation, and articulatory distortion challenge current models. We present a systematic HD-ASR study using a high-fidelity clinical speech corpus not previously used for end-to-end ASR training. We compare multiple ASR families under a unified evaluation, analyzing WER as well as substitution, deletion, and insertion patterns. HD speech induces architecture-specific error regimes, with Parakeet-TDT outperforming encoder-decoder and CTC baselines. HD-specific adaptation reduces WER from 6.99% to 4.95% and we also propose a method for using biomarker-based auxiliary supervision and analyze how error behavior is reshaped in severity-dependent ways rather than uniformly improving WER. We open-source all code and models.
Authors: Eike Cramer, Luis Kutschat, Oliver Stollenwerk, Joel A. Paulson, Alexander Mitsos
Abstract: Bayesian optimization (BO) has gained attention as an efficient algorithm for black-box optimization of expensive-to-evaluate systems, where the BO algorithm iteratively queries the system and suggests new trials based on a probabilistic model fitted to previous samples. Still, the standard BO loop may require a prohibitively large number of experiments to converge to the optimum, especially for high-dimensional and nonlinear systems. We present a hybrid model-based BO formulation that combines the iterative Bayesian learning of BO with partially known mechanistic physical models. Instead of learning a direct mapping from inputs to the objective, we write all known equations for a physics-based model and infer expressions for variables missing equations using a probabilistic model, in our case, a Gaussian process (GP). The final formulation then includes the GP as a constraint in the hybrid model, thereby allowing other physics-based nonlinear and implicit model constraints. This hybrid model formulation yields a constrained, nonlinear stochastic program, which we discretize using the sample-average approximation. In an in-silico optimization of a single-stage distillation, the hybrid BO model based on mass conservation laws yields significantly better designs than a standard BO loop. Furthermore, the hybrid model converges in as few as one iteration, depending on the initial samples, whereas, the standard BO does not converge within 25 for any of the seeds. Overall, the proposed hybrid BO scheme presents a promising optimization method for partially known systems, leveraging the strengths of both mechanistic modeling and data-driven optimization.
Authors: Haihua Luo, Xuming Ran, Tommi K\"arkk\"ainen, Huiyan Xue, Zhonghua Chen, Qi Xu, Fengyu Cong
Abstract: The world is inherently dynamic, and continual learning aims to enable models to adapt to ever-evolving data streams. While pre-trained models have shown powerful performance in continual learning, they still require finetuning to adapt effectively to downstream tasks. However, prevailing Parameter-Efficient Fine-Tuning (PEFT) methods operate through empirical, black-box optimization at the weight level. These approaches lack explicit control over representation drift, leading to sensitivity to domain shifts and catastrophic forgetting in continual learning scenarios. In this work, we introduce Continual Representation Learning (CoRe), a novel framework that for the first time shifts the finetuning paradigm from weight space to representation space. Unlike conventional methods, CoRe performs task-specific interventions within a low-rank linear subspace of hidden representations, adopting a learning process with explicit objectives, which ensures stability for past tasks while maintaining plasticity for new ones. By constraining updates to a low-rank subspace, CoRe achieves exceptional parameter efficiency. Extensive experiments across multiple continual learning benchmarks demonstrate that CoRe not only preserves parameter efficiency but also significantly outperforms existing state-of-the-art methods. Our work introduces representation finetuning as a new, more effective and interpretable paradigm for continual learning.
Authors: Jonas Mirlach, Sonia Laguna, Julia E. Vogt
Abstract: Machine unlearning aims to remove the influence of specific data from trained models while preserving general utility. Existing approximate unlearning methods often rely on performance-degradation heuristics, such as loss maximization or random labeling. However, these signals can be poorly conditioned, leading to unstable optimization and harming the model's generalization. We argue that unlearning should instead prioritize distributional indistinguishability, aligning the model's behavior on forget data with its behavior on truly unseen data. Motivated by this, we propose Reference-Guided Unlearning (ReGUn), a framework that leverages a disjoint held-out dataset to provide a principled, class-conditioned reference for distillation. We demonstrate across various model architectures, natural image datasets, and varying forget fractions that ReGUn consistently outperforms standard approximate baselines, achieving a superior forgetting-utility trade-off.
Authors: Daniel Bautista-Salinas, Joaqu\'in Roca Gonz\'alez, Inmaculada M\'endez, Oscar Martinez Mozos
Abstract: We present an intelligent wearable system to monitor and predict mood states of elderly people during their daily life activities. Our system is composed of a wristband to record different physiological activities together with a mobile app for ecological momentary assessment (EMA). Machine learning is used to train a classifier to automatically predict different mood states based on the smart band only. Our approach shows promising results on mood accuracy and provides results comparable with the state of the art in the specific detection of happiness and activeness.
Authors: Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig, Alexander Mitsos
Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance for activity-coefficient modeling. However, extending such approaches to equilibrium data arising from an extremum principle, such as liquid-liquid equilibria, remains difficult. Here we present DISCOMAX, a differentiable algorithm for phase-equilibrium calculation that guarantees thermodynamic consistency at both training and inference, only subject to a user-specified discretization. The method is rooted in statistical thermodynamics, and works via a discrete enumeration with subsequent masked softmax aggregation of feasible states, and together with a straight-through gradient estimator to enable physics-consistent end-to-end learning of neural $g^{E}$-models. We evaluate the approach on binary liquid-liquid equilibrium data and demonstrate that it outperforms existing surrogate-based methods, while offering a general framework for learning from different kinds of equilibrium data.
Authors: Hong Yang, Devroop Kar, Qi Yu, Travis Desell, Alex Ororbia
Abstract: Out-of-distribution (OOD) detection methods perform well on multi-domain benchmarks, yet many practical systems are trained on single-domain data. We show that this regime induces a geometric failure mode, Domain-Sensitivity Collapse (DSC): supervised training compresses features into a low-rank class subspace and suppresses directions that carry domain-shift signal. We provide theory showing that, under DSC, distance- and logit-based OOD scores lose sensitivity to domain shift. We then introduce Teacher-Guided Training (TGT), which distills class-suppressed residual structure from a frozen multi-domain teacher (DINOv2) into the student during training. The teacher and auxiliary head are discarded after training, adding no inference overhead. Across eight single-domain benchmarks, TGT yields large far-OOD FPR@95 reductions for distance-based scorers: MDS improves by 11.61 pp, ViM by 10.78 pp, and kNN by 12.87 pp (ResNet-50 average), while maintaining or slightly improving in-domain OOD and classification accuracy.
Authors: Darshan Makwana, Yash Jogi, Harsh Kotta, Aayush Kubba
Abstract: Scheduling policies in large-scale Automatic Speech Recognition (ASR) serving pipelines play a key role in determining end-to-end (E2E) latency. Yet, widely used serving engines rely on first-come-first-served (FCFS) scheduling, which ignores variability in request duration and leads to head-of-line blocking under workload drift. We show that audio duration is an accurate proxy for job processing time in ASR models such as Whisper, and use this insight to enable duration-aware scheduling. We integrate two classical algorithms, Shortest Job First (SJF) and Highest Response Ratio Next (HRRN), into vLLM and evaluate them under realistic and drifted workloads. On LibriSpeech test-clean, compared to baseline, SJF reduces median E2E latency by up to $73\%$ at high load, but increases $90$th-percentile tail latency by up to $97\%$ due to starvation of long requests. HRRN addresses this trade-off: it reduces median E2E latency by up to $28\%$ while bounding tail-latency degradation to at most $24\%$. These gains persist under workload drift, with no throughput penalty and $<0.1$\,ms scheduling overhead per request.
Authors: Fatemeh Valeh, Monika Farsang, Radu Grosu, Gerhard Sch\"utz
Abstract: State space models (SSMs) have recently achieved strong performance on long sequence modeling tasks while offering improved memory and computational efficiency compared to transformer based architectures. However, their evaluation has been largely limited to synthetic benchmarks and application domains such as language and audio, leaving their behavior on sparse and stochastic temporal processes in biological imaging unexplored. In this work, we introduce the Single Molecule Localization Microscopy Challenge (SMLM-C), a benchmark dataset consisting of ten SMLM simulations spanning dSTORM and DNA-PAINT modalities with varying hyperparameter designed to evaluate state space models on biologically realistic spatiotemporal point process data with known ground truth. Using a controlled subset of these simulations, we evaluate state space models and find that performance degrades substantially as temporal discontinuity increases, revealing fundamental challenges in modeling heavy-tailed blinking dynamics. These results highlight the need for sequence models better suited to sparse, irregular temporal processes encountered in real world scientific imaging data.
Authors: Rickard Br\"annvall
Abstract: Federated learning (FL) under data heterogeneity remains challenging: existing methods either ignore client differences (FedAvg), require costly cluster discovery (IFCA), or maintain per-client models (Ditto). All degrade when data is sparse or heterogeneity is multi-dimensional. We propose conditioning a single global model on locally-computed PCA statistics of each client's training data, requiring zero additional communication. Evaluating across 97~configurations spanning four heterogeneity types (label shift, covariate shift, concept shift, and combined heterogeneity), four datasets (MNIST, Fashion-MNIST, CIFAR-10, CIFAR-100), and seven FL baseline methods, we find that our method matches the Oracle baseline -- which knows true cluster assignments -- across all settings, surpasses it by 1--6% on combined heterogeneity where continuous statistics are richer than discrete cluster identifiers, and is uniquely sparsity-robust among all tested methods.
Authors: Mario Sayde, Christopher Khater, Jihad Fahs, Ibrahim Abou-Faycal
Abstract: Principal Component Analysis (PCA) is a cornerstone of dimensionality reduction, yet its classical formulation relies critically on second-order moments and is therefore fragile in the presence of heavy-tailed data and impulsive noise. While numerous robust PCA variants have been proposed, most either assume finite variance, rely on sparsity-driven decompositions, or address robustness through surrogate loss functions without a unified treatment of infinite-variance models. In this paper, we study PCA for high-dimensional data generated according to a superstatistical dependent model of the form $\mathbf{X} = A^{1/2}\mathbf{G}$, where $A$ is a positive random scalar and $\mathbf{G}$ is a Gaussian vector. This framework captures a wide class of heavy-tailed distributions, including multivariate $t$ and sub-Gaussian $\alpha$-stable laws. We formulate PCA under a logarithmic loss, which remains well defined even when moments do not exist. Our main theoretical result shows that, under this loss, the principal components of the heavy-tailed observations coincide with those obtained by applying standard PCA to the covariance matrix of the underlying Gaussian generator. Building on this insight, we propose robust estimators for this covariance matrix directly from heavy-tailed data and compare them with the empirical covariance and Tyler's scatter estimator. Extensive experiments, including background denoising tasks, demonstrate that the proposed approach reliably recovers principal directions and significantly outperforms classical PCA in the presence of heavy-tailed and impulsive noise, while remaining competitive under Gaussian noise.
Authors: Daniel Yiming Cao, August Y. Chen, Karthik Sridharan, Yuchen Wu
Abstract: We consider the robustness of score-based generative modeling to errors in the estimate of the score function. In particular, we show that Langevin dynamics is not robust to the L^2 errors (more generally L^p errors) in the estimate of the score function. It is well-established that with small L^2 errors in the estimate of the score function, diffusion models can sample faithfully from the target distribution under fairly mild regularity assumptions in a polynomial time horizon. In contrast, our work shows that even for simple distributions in high dimensions, Langevin dynamics run for any polynomial time horizon will produce a distribution far from the target distribution in Total Variation (TV) distance, even when the L^2 error (more generally L^p) of the estimate of the score function is arbitrarily small. Considering such an error in the estimate of the score function is unavoidable in practice when learning the score function from data, our results provide further justification for diffusion models over Langevin dynamics and serve to caution against the use of Langevin dynamics with estimated scores.
Authors: Yuning Wu, Ke Wang, Devin Chen, Kai Wei
Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as a promising paradigm for post-training reasoning models. However, group-based methods such as Group Relative Policy Optimization (GRPO) face a critical dilemma in sparse-reward settings: pure Reinforcement Learning (RL) suffers from advantage collapse and high-variance gradient estimation, while mixed-policy optimization introduces persistent distributional bias. To resolve this dilemma, we introduce Hindsight-Anchored Policy Optimization (HAPO). HAPO employs the Synthetic Success Injection (SSI) operator, a hindsight mechanism that selectively anchors optimization to teacher demonstrations during failure. This injection is governed by a Thompson sampling-inspired gating mechanism, creating an autonomous, self-paced curriculum. Theoretically, we demonstrate that HAPO achieves \textit{asymptotic consistency}: by naturally annealing the teacher signal as the policy improves, HAPO recovers the unbiased on-policy gradient. This ensures off-policy guidance acts as a temporary scaffold rather than a persistent ceiling, enabling the model to surpass the limitations of static teacher forcing.
Authors: Teng Xiao, Yige Yuan, Hamish Ivison, Huaisheng Zhu, Faeze Brahman, Nathan Lambert, Pradeep Dasigi, Noah A. Smith, Hannaneh Hajishirzi
Abstract: This paper introduces MR-Search, an in-context meta reinforcement learning (RL) formulation for agentic search with self-reflection. Instead of optimizing a policy within a single independent episode with sparse rewards, MR-Search trains a policy that conditions on past episodes and adapts its search strategy across episodes. MR-Search learns to learn a search strategy with self-reflection, allowing search agents to improve in-context exploration at test-time. Specifically, MR-Search performs cross-episode exploration by generating explicit self-reflections after each episode and leveraging them as additional context to guide subsequent attempts, thereby promoting more effective exploration during test-time. We further introduce a multi-turn RL algorithm that estimates a dense relative advantage at the turn level, enabling fine-grained credit assignment on each episode. Empirical results across various benchmarks demonstrate the advantages of MR-Search over baselines based RL, showing strong generalization and relative improvements of 9.2% to 19.3% across eight benchmarks. Our code and data are available at https://github.com/tengxiao1/MR-Search.
Authors: Indranil Halder, Annesya Banerjee, Cengiz Pehlevan
Abstract: Adversarial attacks can reliably steer safety-aligned large language models toward unsafe behavior. Empirically, we find that adversarial prompt-injection attacks can amplify attack success rate from the slow polynomial growth observed without injection to exponential growth with the number of inference-time samples. To explain this phenomenon, we propose a theoretical generative model of proxy language in terms of a spin-glass system operating in a replica-symmetry-breaking regime, where generations are drawn from the associated Gibbs measure and a subset of low-energy, size-biased clusters is designated unsafe. Within this framework, we analyze prompt injection-based jailbreaking. Short injected prompts correspond to a weak magnetic field aligned towards unsafe cluster centers and yield a power-law scaling of attack success rate with the number of inference-time samples, while long injected prompts, i.e., strong magnetic field, yield exponential scaling. We derive these behaviors analytically and confirm them empirically on large language models. This transition between two regimes is due to the appearance of an ordered phase in the spin chain under a strong magnetic field, which suggests that the injected jailbreak prompt enhances adversarial order in the language model.
Authors: Enrique ter Horst, Juan Diego Zambrano
Abstract: We introduce Teleodynamic Learning, a new paradigm for machine learning in which learning is not the minimization of a fixed objective, but the emergence and stabilization of functional organization under constraint. Inspired by living systems, this framework treats intelligence as the coupled evolution of three quantities: what a system can represent, how it adapts its parameters, and which changes its internal resources can sustain. We formalize learning as a constrained dynamical process with two interacting timescales: inner dynamics for continuous parameter adaptation and outer dynamics for discrete structural change, linked by an endogenous resource variable that both shapes and is shaped by the trajectory. This perspective reveals three phenomena that standard optimization does not naturally capture: self-stabilization without externally imposed stopping rules, phase-structured learning dynamics that move from under-structuring through teleodynamic growth to over-structuring, and convergence guarantees grounded in information geometry rather than convexity. We instantiate the framework in the Distinction Engine (DE11), a teleodynamic learner grounded in Spencer-Brown's Laws of Form, information geometry, and tropical optimization. On standard benchmarks, DE11 achieves 93.3 percent test accuracy on IRIS, 92.6 percent on WINE, and 94.7 percent on Breast Cancer, while producing interpretable logical rules that arise endogenously from the learning dynamics rather than being imposed by hand. More broadly, Teleodynamic Learning unifies regularization, architecture search, and resource-bounded inference within a single principle: learning as the co-evolution of structure, parameters, and resources under constraint. This opens a thermodynamically grounded route to adaptive, interpretable, and self-organizing AI.
Authors: Mohammad Shihab Uddin, Md Hasibul Amin, Nusrat Jahan Ema, Bushra Uddin, Tanvir Ahmed, Arif Hassan Zidan
Abstract: Financial fraud detection has emerged as a critical research challenge amid the rapid expansion of digital financial platforms. Although machine learning approaches have demonstrated strong performance in identifying fraudulent activities, most existing research focuses exclusively on English-language data, limiting applicability to multilingual contexts. Bangla (Bengali), despite being spoken by over 250 million people, remains largely unexplored in this domain. In this work, we investigate financial fraud detection in a multilingual Bangla-English setting using a dataset comprising legitimate and fraudulent financial messages. We evaluate classical machine learning models (Logistic Regression, Linear SVM, and Ensemble classifiers) using TF-IDF features alongside transformer-based architectures. Experimental results using 5-fold stratified cross-validation demonstrate that Linear SVM achieves the best performance with 91.59 percent accuracy and 91.30 percent F1 score, outperforming the transformer model (89.49 percent accuracy, 88.88 percent F1) by approximately 2 percentage points. The transformer exhibits higher fraud recall (94.19 percent) but suffers from elevated false positive rates. Exploratory analysis reveals distinctive patterns: scam messages are longer, contain urgency-inducing terms, and frequently include URLs (32 percent) and phone numbers (97 percent), while legitimate messages feature transactional confirmations and specific currency references. Our findings highlight that classical machine learning with well-crafted features remains competitive for multilingual fraud detection, while also underscoring the challenges posed by linguistic diversity, code-mixing, and low-resource language constraints.
Authors: Joyce Lee, Seth Blumberg
Abstract: Antimicrobial resistance (AMR) poses a global health threat, reducing the effectiveness of antibiotics and complicating clinical decision-making. To address this challenge, we introduce abx_amr_simulator, a Python-based simulation package designed to model antibiotic prescribing and AMR dynamics within a controlled, reinforcement learning (RL)-compatible environment. The simulator allows users to specify patient populations, antibiotic-specific AMR response curves, and reward functions that balance immedi- ate clinical benefit against long-term resistance management. Key features include a modular design for configuring patient attributes, antibiotic resistance dynamics modeled via a leaky-balloon abstraction, and tools to explore partial observability through noise, bias, and delay in observations. The package is compatible with the Gymnasium RL API, enabling users to train and test RL agents under diverse clinical scenarios. From an ML perspective, the package provides a configurable benchmark environment for sequential decision-making under uncertainty, including partial observability induced by noisy, biased, and delayed observations. By providing a customizable and extensible framework, abx_amr_simulator offers a valuable tool for studying AMR dynamics and optimizing antibiotic stewardship strategies under realistic uncertainty.
Authors: Yunni Qu (The University of North Carolina at Chapel Hill), Dzung Dinh (The University of North Carolina at Chapel Hill), Grant King (University of Michigan), Whitney Ringwald (University of Minnisota Twin Cities), Bing Cai Kok (The University of North Carolina at Chapel Hill), Kathleen Gates (The University of North Carolina at Chapel Hill), Aiden Wright (University of Michigan), Junier Oliva (The University of North Carolina at Chapel Hill)
Abstract: In many biomedical applications, measurements are not freely available at inference time: each laboratory test, imaging modality, or assessment incurs financial cost, time burden, or patient risk. Longitudinal active feature acquisition (LAFA) seeks to optimize predictive performance under such constraints by adaptively selecting measurements over time, yet the problem remains inherently challenging due to temporally coupled decisions (missed early measurements cannot be revisited, and acquisition choices influence all downstream predictions). Moreover, real-world clinical workflows typically begin with an initial onboarding phase, during which relatively stable contextual descriptors (e.g., demographics or baseline characteristics) are collected once and subsequently condition longitudinal decision-making. Despite its practical importance, the efficient selection of onboarding context has not been studied jointly with temporally adaptive acquisition. We therefore propose REACT (Relaxed Efficient Acquisition of Context and Temporal features), an end-to-end differentiable framework that simultaneously optimizes (i) selection of onboarding contextual descriptors and (ii) adaptive feature--time acquisition plans for longitudinal measurements under cost constraints. REACT employs a Gumbel--Sigmoid relaxation with straight-through estimation to enable gradient-based optimization over discrete acquisition masks, allowing direct backpropagation from prediction loss and acquisition cost. Across real-world longitudinal health and behavioral datasets, REACT achieves improved predictive performance at lower acquisition costs compared to existing longitudinal acquisition baselines, demonstrating the benefit of modeling onboarding and temporally coupled acquisition within a unified optimization framework.
Authors: Hang Yu, Huidong Liu, Qingchen Zhang, William Joy, Kateryna Nikulina, Andreas A. Schuppert, Sina Saffaran, Declan Bates
Abstract: Mechanical ventilation (MV) is a life-saving intervention for patients with acute respiratory failure (ARF) in the ICU. However, inappropriate ventilator settings could cause ventilator-induced lung injury (VILI). Also, clinicians workload is shown to be directly linked to patient outcomes. Hence, MV should be personalized and automated to improve patient outcomes. Previous attempts to incorporate personalization and automation in MV include traditional supervised learning and offline reinforcement learning (RL) approaches, which often neglect temporal dependencies and rely excessively on mortality-based rewards. As a result, early stage physiological deterioration and the risk of VILI are not adequately captured. To address these limitations, we propose Transformer-based Conservative Q-Learning (T-CQL), a novel offline RL framework that integrates a Transformer encoder for effective temporal modeling of patient dynamics, conservative adaptive regularization based on uncertainty quantification to ensure safety, and consistency regularization for robust decision-making. We build a clinically informed reward function that incorporates indicators of VILI and a score for severity of patients illness. Also, previous work predominantly uses Fitted Q-Evaluation (FQE) for RL policy evaluation on static offline data, which is less responsive to dynamic environmental changes and susceptible to distribution shifts. To overcome these evaluation limitations, interactive digital twins of ARF patients were used for online "at the bedside" evaluation. Our results demonstrate that T-CQL consistently outperforms existing state-of-the-art offline RL methodologies, providing safer and more effective ventilatory adjustments. Our framework demonstrates the potential of Transformer-based models combined with conservative RL strategies as a decision support tool in critical care.
Authors: Abdulaziz Alyahya, Abdallah Al Siyabi, Markus R. Ernst, Luke Yang, Levin Kuhlmann, Gideon Kowadlo
Abstract: Continual reinforcement learning challenges agents to acquire new skills while retaining previously learned ones with the goal of improving performance in both past and future tasks. Most existing approaches rely on model-free methods with replay buffers to mitigate catastrophic forgetting; however, these solutions often face significant scalability challenges due to large memory demands. Drawing inspiration from neuroscience, where the brain replays experiences to a predictive World Model rather than directly to the policy, we present ARROW (Augmented Replay for RObust World models), a model-based continual RL algorithm that extends DreamerV3 with a memory-efficient, distribution-matching replay buffer. Unlike standard fixed-size FIFO buffers, ARROW maintains two complementary buffers: a short-term buffer for recent experiences and a long-term buffer that preserves task diversity through intelligent sampling. We evaluate ARROW on two challenging continual RL settings: Tasks without shared structure (Atari), and tasks with shared structure, where knowledge transfer is possible (Procgen CoinRun variants). Compared to model-free and model-based baselines with replay buffers of the same-size, ARROW demonstrates substantially less forgetting on tasks without shared structure, while maintaining comparable forward transfer. Our findings highlight the potential of model-based RL and bio-inspired approaches for continual reinforcement learning, warranting further research.
Authors: Thomas Dag\`es, Simon Weber, Daniel Cremers, Ron Kimmel
Abstract: Manifold learning is a fundamental task at the core of data analysis and visualisation. It aims to capture the simple underlying structure of complex high-dimensional data by preserving pairwise dissimilarities in low-dimensional embeddings. Traditional methods rely on symmetric Riemannian geometry, thus forcing symmetric dissimilarities and embedding spaces, e.g. Euclidean. However, this discards in practice valuable asymmetric information inherent to the non-uniformity of data samples. We suggest to harness this asymmetry by switching to Finsler geometry, an asymmetric generalisation of Riemannian geometry, and propose a Finsler manifold learning pipeline that constructs asymmetric dissimilarities and embeds in a Finsler space. This greatly broadens the applicability of existing asymmetric embedders beyond traditionally directed data to any data. We also modernise asymmetric embedders by generalising current reference methods to asymmetry, like Finsler t-SNE and Finsler Umap. On controlled synthetic and large real datasets, we show that our asymmetric pipeline reveals valuable information lost in the traditional pipeline, e.g. density hierarchies, and consistently provides superior quality embeddings than their Euclidean counterparts.
Authors: Bo Hu, Jose C Principe
Abstract: Statistical dependence measures like mutual information is ideal for analyzing autoencoders, but it can be ill-posed for deterministic, static, noise-free networks. We adopt the variational (Gaussian) formulation that makes dependence among inputs, latents, and reconstructions measurable, and we propose a stable neural dependence estimator based on an orthonormal density-ratio decomposition. Unlike MINE, our method avoids input concatenation and product-of-marginals re-pairing, reducing computational cost and improving stability. We introduce an efficient NMF-like scalar objective and demonstrate empirically that assuming Gaussian noise to form an auxiliary variable enables meaningful dependence measurements and supports quantitative feature analysis, with a sequential convergence of singular values.
Authors: Ehsan Hoseinzade, Ke Wang
Abstract: This study addresses the challenge of automatically detecting semantic column types in relational tables, a key task in many real-world applications. Zero-shot modeling eliminates the need for user-provided labeled training data, making it ideal for scenarios where data collection is costly or restricted due to privacy concerns. However, existing zero-shot models suffer from poor performance when the number of semantic column types is large, limited understanding of tabular structure, and privacy risks arising from dependence on high-performance closed-source LLMs. We introduce ZTab, a domain-based zero-shot framework that addresses both performance and zero-shot requirements. Given a domain configuration consisting of a set of predefined semantic types and sample table schemas, ZTab generates pseudo-tables for the sample schemas and fine-tunes an annotation LLM on them. ZTab is domain-based zero-shot in that it does not depend on user-specific labeled training data; therefore, no retraining is needed for a test table from a similar domain. We describe three cases of domain-based zero-shot. The domain configuration of ZTab provides a trade-off between the extent of zero-shot and annotation performance: a "universal domain" that contains all semantic types approaches "pure" zero-shot, while a "specialized domain" that contains semantic types for a specific application enables better zero-shot performance within that domain. Source code and datasets are available at https://github.com/hoseinzadeehsan/ZTab
Authors: Kien X. Nguyen, Ilya Safro
Abstract: Unsupervised neural combinatorial optimization (NCO) offers an appealing alternative to supervised approaches by training learning-based solvers without ground-truth solutions, directly minimizing instance objectives and constraint violations. Yet for graph node subset-selection problems (e.g., Maximum Clique and Maximum Independent Set), existing unsupervised methods are typically specialized to a single problem class and rely on problem-specific surrogate losses, which hinders learning across classes within a unified framework. In this work, we propose UniHetCO, a unified heterogeneous graph representation for constrained quadratic programming-based combinatorial optimization that encodes problem structure, objective terms, and linear constraints in a single input. This formulation enables training a single model across multiple problem classes with a unified label-free objective. To improve stability under multi-problem learning, we employ a gradient-norm-based dynamic weighting scheme that alleviates gradient imbalance among classes. Experiments on multiple datasets and four constrained problem classes demonstrate competitive performance with state-of-the-art unsupervised NCO baselines, strong cross-problem adaptation potential, and effective warm starts for a commercial classical solver under tight time limits.
Authors: Yuxiang Liu, Qiao Liu, Tong Luo, Yanglei Gan, Peng He, Yao LIu
Abstract: Predicting irregularly spaced event sequences with discrete marks poses significant challenges due to the complex, asynchronous dependencies embedded within continuous-time data streams.Existing sequential approaches capture dependencies among event tokens but ignore the continuous evolution between events, while Neural Ordinary Differential Equation (Neural ODE) methods model smooth dynamics yet fail to account for how event types influence future timing.To overcome these limitations, we propose NEXTPP, a dual-channel framework that unifies discrete and continuous representations via Event-granular Neural Evolution with Cross-Interaction for Marked Temporal Point Processes. Specifically, NEXTPP encodes discrete event marks via a self-attention mechanism, simultaneously evolving a latent continuous-time state using a Neural ODE. These parallel streams are then fused through a crossattention module to enable explicit bidirectional interaction between continuous and discrete representations. The fused representations drive the conditional intensity function of the neural Hawkes process, while an iterative thinning sampler is employed to generate future events. Extensive evaluations on five real-world datasets demonstrate that NEXTPP consistently outperforms state-of-the-art models. The source code can be found at https://github.com/AONE-NLP/NEXTPP.
Authors: Zehua Zou, Yiran Ma, Yulong Zhang, Zhengnan Li, Zeyu Yang, Jinhao Xie, Xiaoyu Jiang, Zhichao Chen
Abstract: Nonlinear Probabilistic Latent Variable Models (NPLVMs) are a cornerstone of soft sensor modeling due to their capacity for uncertainty delineation. However, conventional NPLVMs are trained using amortized variational inference, where neural networks parameterize the variational posterior. While facilitating model implementation, this parameterization converts the distributional optimization problem within an infinite-dimensional function space to parameter optimization within a finite-dimensional parameter space, which introduces an approximation error gap, thereby degrading soft sensor modeling accuracy. To alleviate this issue, we introduce KProxNPLVM, a novel NPLVM that pivots to relaxing the objective itself and improving the NPLVM's performance. Specifically, we first prove the approximation error induced by the conventional approach. Based on this, we design the Wasserstein distance as the proximal operator to relax the learning objective, yielding a new variational inference strategy derived from solving this relaxed optimization problem. Based on this foundation, we provide a rigorous derivation of KProxNPLVM's optimization implementation, prove the convergence of our algorithm can finally sidestep the approximation error, and propose the KProxNPLVM by summarizing the abovementioned content. Finally, extensive experiments on synthetic and real-world industrial datasets are conducted to demonstrate the efficacy of the proposed KProxNPLVM.
Authors: Yufeng Xin, Ethan Fan
Abstract: Time series analysis is critical for emerging net- work intelligent control and management functions. However, existing statistical-based and shallow machine learning models have shown limited prediction capabilities on multivariate time series. The intricate topological interdependency and complex temporal patterns in network data demand new model approaches. In this paper, based on a systematic multivariate time series model study, we present two deep learning models aiming for learning both temporal patterns and network topological correlations at the same time: a customized network-temporal graph attention network (GAT) model and a fine-tuned multi-modal large language model (LLM) with a clustering overture. Both models are studied against an LSTM model that already outperforms the statistical methods. Through extensive training and performance studies on a real-world network dataset, the LLM-based model demonstrates superior overall prediction and generalization performance, while the GAT model shows its strength in reducing prediction variance across the time series and horizons. More detailed analysis also reveals important insights into correlation variability and prediction distribution discrepancies over time series and different prediction horizons.
Authors: Andr\'es G. Mej\'ia Ram\'on, Kate Dudgeon, Nina Witteveen, Dolores Piperno, Michael Kloster, Luigi Palopoli, M\'onica Moraes R., Jos\'e M. Capriles, Umberto Lombardo
Abstract: Phytolith analysis is a crucial tool for reconstructing past vegetation and human activities, but traditional methods are severely limited by labour-intensive, time-consuming manual microscopy. To address this bottleneck, we present Sorometry: a comprehensive end-to-end artificial intelligence pipeline for the high-throughput digitisation, inference, and interpretation of phytoliths. Our workflow processes z-stacked optical microscope scans to automatically generate synchronised 2D orthoimages and 3D point clouds of individual microscopic particles. We developed a multimodal fusion model that combines ConvNeXt for 2D image analysis and PointNet++ for 3D point cloud analysis, supported by a graphical user interface for expert annotation and review. Tested on reference collections and archaeological samples from the Bolivian Amazon, our fusion model achieved a global classification accuracy of 77.9\% across 24 diagnostic morphotypes and 84.5% for segmentation quality. Crucially, the integration of 3D data proved essential for distinguishing complex morphotypes (such as grass silica short cell phytoliths) whose diagnostic features are often obscured by their orientation in 2D projections. Beyond individual object classification, Sorometry incorporates Bayesian finite mixture modelling to predict overall plant source contributions at the assemblage level, successfully identifying specific plants like maize and palms in complex mixed samples. This integrated platform transforms phytolith research into an "omics"-scale discipline, dramatically expanding analytical capacity, standardising expert judgements, and enabling reproducible, population-level characterisations of archaeological and paleoecological assemblages.
Authors: Sky Chenwei Wan, Tianjun Hou, Yifei Wang, Xiqing Chang, Aymeric Jan
Abstract: Time Series Event Detection (TSED) has long been an important task with critical applications across many high-stakes domains. Unlike statistical anomalies, events are defined by semantics with complex internal structures, which are difficult to learn inductively from scarce labeled data in real-world settings. In light of this, we introduce Knowledge-Guided TSED, a new setting where a model is given a natural-language event description and must ground it to intervals in multivariate signals with little or no training data. To tackle this challenge, we introduce Event Logic Tree (ELT), a novel knowledge representation framework to bridge linguistic descriptions and physical time series data via modeling the intrinsic temporal-logic structures of events. Based on ELT, we present a neuro-symbolic VLM agent framework that iteratively instantiates primitives from signal visualizations and composes them under ELT constraints, producing both detected intervals and faithful explanations in the form of instantiated trees. To validate the effectiveness of our approach, we release a benchmark based on real-world time series data with expert knowledge and annotations. Experiments and human evaluation demonstrate the superiority of our method compared to supervised fine-tuning baselines and existing zero-shot time series reasoning frameworks based on LLMs/VLMs. We also show that ELT is critical in mitigating VLMs' inherent hallucination in matching signal morphology with event semantics.
Authors: Yuval Ran-Milo
Abstract: Transformers often display an attention sink: probability mass concentrates on a fixed, content-agnostic position. We prove that computing a simple trigger-conditional behavior necessarily induces a sink in softmax self-attention models. Our results formalize a familiar intuition: normalization over a probability simplex must force attention to collapse onto a stable anchor to realize a default state (e.g., when the model needs to ignore the input). We instantiate this with a concrete task: when a designated trigger token appears, the model must return the average of all preceding token representations, and otherwise output zero, a task which mirrors the functionality of attention heads in the wild (Barbero et al., 2025; Guo et al., 2024). We also prove that non-normalized ReLU attention can solve the same task without any sink, confirming that the normalization constraint is the fundamental driver of sink behavior. Experiments validate our predictions and demonstrate they extend beyond the theoretically analyzed setting: softmax models develop strong sinks while ReLU attention eliminates them in both single-head and multi-head variants.
Authors: Qizhi Chen, Chao Qi, Yihong Huang, Muquan Li, Rongzheng Wang, Dongyang Zhang, Ke Qin, Shuang Liang
Abstract: Graph-based Retrieval-Augmented Generation (GraphRAG) constructs the Knowledge Graph (KG) from external databases to enhance the timeliness and accuracy of Large Language Model (LLM) generations.However,this reliance on external data introduces new attack surfaces.Attackers can inject poisoned texts into databases to manipulate LLMs into producing harmful target responses for attacker-chosen queries.Existing research primarily focuses on attacking conventional RAG systems.However,such methods are ineffective against GraphRAG.This robustness derives from the KG abstraction of GraphRAG,which reorganizes injected text into a graph before retrieval,thereby enabling the LLM to reason based on the restructured context instead of raw poisoned passages.To expose latent security vulnerabilities in GraphRAG,we propose Knowledge Evolution Poison (KEPo),a novel poisoning attack method specifically designed for GraphRAG.For each target query,KEPo first generates a toxic event containing poisoned knowledge based on the target answer.By fabricating event backgrounds and forging knowledge evolution paths from original facts to the toxic event,it then poisons the KG and misleads the LLM into treating the poisoned knowledge as the final result.In multi-target attack scenarios,KEPo further connects multiple attack corpora,enabling their poisoned knowledge to mutually reinforce while expanding the scale of poisoned communities,thereby amplifying attack effectiveness.Experimental results across multiple datasets demonstrate that KEPo achieves state-of-the-art attack success rates for both single-target and multi-target attacks,significantly outperforming previous methods.
Authors: Fengyuan Yu, Xiaohua Feng, Yuyuan Li, Changwang Zhang, Jun Wang, Chaochao Chen
Abstract: Federated recommender systems enable collaborative model training while keeping user interaction data local and sharing only essential model parameters, thereby mitigating privacy risks. However, existing methods overlook a critical issue, i.e., the stable learning of a generalized item embedding throughout the federated recommender system training process. Item embedding plays a central role in facilitating knowledge sharing across clients. Yet, under the cross-device setting, local data distributions exhibit significant heterogeneity and sparsity, exacerbating the difficulty of learning generalized embeddings. These factors make the stable learning of generalized item embeddings both indispensable for effective federated recommendation and inherently difficult to achieve. To fill this gap, we propose a new federated recommendation framework, named Federated Recommendation with Generalized Embedding Learning (FedRecGEL). We reformulate the federated recommendation problem from an item-centered perspective and cast it as a multi-task learning problem, aiming to learn generalized embeddings throughout the training procedure. Based on theoretical analysis, we employ sharpness-aware minimization to address the generalization problem, thereby stabilizing the training process and enhancing recommendation performance. Extensive experiments on four datasets demonstrate the effectiveness of FedRecGEL in significantly improving federated recommendation performance. Our code is available at https://github.com/anonymifish/FedRecGEL.
Authors: Yi Su, Zhenxu Tian, Dan Qiao, Yuechi Zhou, Juntao Li, Min Zhang
Abstract: Recent reasoning models such as OpenAI-o1 and DeepSeek-R1 have shown strong performance on complex tasks including mathematical reasoning and code generation. However, this performance gain comes with substantially longer output sequences, leading to significantly increased deployment costs. In particular, long outputs require large KV caches, resulting in high memory consumption and severe bandwidth pressure during attention computation. Most existing KV cache optimization methods are designed for long-input, short-output scenarios and are ineffective for the long-output setting of reasoning models. Moreover, importance estimation in prior work is computationally expensive and becomes prohibitive when continuous re-evaluation is required during long generation. To address these challenges, we propose LongFlow, a KV cache compression method with an efficient importance estimation metric derived from an intermediate result of attention computation using only the current query. This design introduces negligible computational overhead and requires no auxiliary storage. We further develop a custom kernel that fuses FlashAttention, importance estimation, and token eviction into a single optimized operator, improving system-level efficiency. Experiments show that LongFlow achieves up to an 11.8 times throughput improvement with 80% KV cache compression with minimal impact on model accuracy.
Authors: Alex Gn, Fan Li, S Kuniyilh, Ada Axan
Abstract: Modern wearable and mobile devices are equipped with inertial measurement units (IMUs). Human Activity Recognition (HAR) applications running on such devices use machine-learning-based, data-driven techniques that leverage such sensor data. However, sensor-data-driven HAR deployments face two critical challenges: protecting sensitive user information embedded in sensor data in accordance with users' privacy preferences and maintaining high recognition performance with limited labeled samples. This paper proposes a technique for user-controllable privacy through feature disentanglement-based representation learning at the granular level for dynamic privacy filtering. We also compare the efficacy of our technique against few-shot HAR using autoencoder-based representation learning. We analyze their architectural designs, learning objectives, privacy guarantees, data efficiency, and suitability for edge Internet of Things (IoT) deployment. Our study shows that CFD-based HAR provides explicit, tunable privacy protection controls by separating activity and sensitive attributes in the latent space, whereas autoencoder-based few-shot HAR offers superior label efficiency and lightweight adaptability but lacks inherent privacy safeguards. We further examine the security implications of both approaches in continual IoT settings, highlighting differences in susceptibility to representation leakage and embedding-level attacks. The analysis reveals that neither paradigm alone fully satisfies the emerging requirements of next-generation IoT HAR systems. We conclude by outlining research directions toward unified frameworks that jointly optimize privacy preservation, few-shot adaptability, and robustness for trustworthy IoT intelligence.
Authors: Liangkai Zhou, Susu Xu, Shuqi Zhong, Shan Lin
Abstract: Many real-world machine learning tasks are anti-causal: they require inferring latent causes from observed effects. In practice, we often face multiple related tasks where part of the forward causal mechanism is invariant across tasks, while other components are task-specific. We propose Multi-Task Anti-Causal learning (MTAC), a framework for estimating causes from outcomes and confounders by explicitly exploiting such cross-task invariances. MTAC first performs causal discovery to learn a shared causal graph and then instantiates a structured multi-task structural equation model (SEM) that factorizes the outcome-generation process into (i) a task-invariant mechanism and (ii) task-specific mechanisms via a shared backbone with task-specific heads. Building on the learned forward model, MTAC performs maximum A posteriori (MAP)based inference to reconstruct causes by jointly optimizing latent mechanism variables and cause magnitudes under the learned causal structure. We evaluate MTAC on the application of urban event reconstruction from resident reports, spanning three tasks:parking violations, abandoned properties, and unsanitary conditions. On real-world data collected from Manhattan and the city of Newark, MTAC consistently improves reconstruction accuracy over strong baselines, achieving up to 34.61\% MAE reduction and demonstrating the benefit of learning transferable causal mechanisms across tasks.
Authors: Nghia D. Nguyen, Pablo Robles-Granda, Lav R. Varshney
Abstract: Counterfactual estimation over time is important in various applications, such as personalized medicine. However, time-dependent confounding bias in observational data still poses a significant challenge in achieving accurate and efficient estimation. We introduce causal autoencoding and treatment conditioning (CAETC), a novel method for this problem. Built on adversarial representation learning, our method leverages an autoencoding architecture to learn a partially invertible and treatment-invariant representation, where the outcome prediction task is cast as applying a treatment-specific conditioning on the representation. Our design is independent of the underlying sequence model and can be applied to existing architectures such as long short-term memories (LSTMs) or temporal convolution networks (TCNs). We conduct extensive experiments on synthetic, semi-synthetic, and real-world data to demonstrate that CAETC yields significant improvement in counterfactual estimation over existing methods.
Authors: Shaheer Ahmad Khan, Muhammad Usamah Shahid, Muddassar Farooq
Abstract: Chronic diseases are long-lasting conditions that require lifelong medical attention. Using big EMR data, we have developed early disease risk prediction models for five common chronic diseases: diabetes, hypertension, CKD, COPD, and chronic ischemic heart disease. In this study, we present a novel approach for disease risk models by integrating survival analysis with classification techniques. Traditional models for predicting the risk of chronic diseases predominantly focus on either survival analysis or classification independently. In this paper, we show survival analysis methods can be re-engineered to enable them to do classification efficiently and effectively, thereby making them a comprehensive tool for developing disease risk surveillance models. The results of our experiments on real-world big EMR data show that the performance of survival models in terms of accuracy, F1 score, and AUROC is comparable to or better than that of prior state-of-the-art models like LightGBM and XGBoost. Lastly, the proposed survival models use a novel methodology to generate explanations, which have been clinically validated by a panel of three expert physicians.
Authors: Qijun Liao (School of Mechanical Engineering, University of Science and Technology Beijing, China), Jue Yang (School of Mechanical Engineering, University of Science and Technology Beijing, China), Yiting Kang (School of Mechanical Engineering, University of Science and Technology Beijing, China), Xinxin Zhao (School of Mechanical Engineering, University of Science and Technology Beijing, China), Yong Zhang (Jiangsu XCMG Construction Machinery Research Institute Co., Ltd., China), Mingan Zhao (Jiangsu XCMG Construction Machinery Research Institute Co., Ltd., China)
Abstract: Deep reinforcement learning excels in continuous control but often requires extensive exploration, while physics-based models demand complete equations and suffer cubic complexity. This study proposes Hybrid Energy-Aware Reward Shaping (H-EARS), unifying potential-based reward shaping with energy-aware action regularization. H-EARS constrains action magnitude while balancing task-specific and energy-based potentials via functional decomposition, achieving linear complexity O(n) by capturing dominant energy components without full dynamics. We establish a theoretical foundation including: (1) functional independence for separate task/energy optimization; (2) energy-based convergence acceleration; (3) convergence guarantees under function approximation; and (4) approximate potential error bounds. Lyapunov stability connections are analyzed as heuristic guides. Experiments across baselines show improved convergence, stability, and energy efficiency. Vehicle simulations validate applicability in safety-critical domains under extreme conditions. Results confirm that integrating lightweight physics priors enhances model-free RL without complete system models, enabling transfer from lab research to industrial applications.
Authors: Jimmy Shong, Yuhan Ding, Yihan Jiang, Liheng Jing, Haonan Chen, Gaokai Zhang, Aditya Akella, Fan Lai
Abstract: Machine learning (ML) systems expose a rapidly expanding configuration space spanning model-parallelism strategies, communication optimizations, and low-level runtime parameters. End-to-end system efficiency is highly sensitive to these choices, yet identifying high-performance configurations is challenging due to heterogeneous feature types (e.g., sparse and dense parameters), conditional dependencies (e.g., valid execution parameters only under specific upstream decisions), and the high search (profiling) cost. Existing approaches either optimize a narrow subset of configuration dimensions or rely on ad-hoc heuristics that fail to generalize as configuration spaces continue to grow. We present AutoScout, a general-purpose systems configurator for ML training, fine-tuning, and inference. It formulates the system configuration as a mixed-discrete/continuous optimization problem with hierarchical dependencies and introduces a hybrid optimization framework that jointly refines sparse structural decisions and dense execution parameters. To reduce profiling cost, AutoScout adaptively prioritizes high-impact configuration features and ensembles simulators with varying fidelity. Across diverse models, hardware platforms, and deployment objectives, AutoScout consistently identifies high-performance configurations, achieving 2.7-3.0$\times$ training speedup over expert-tuned settings.
Authors: Mohammad Aflah Khan, Krishna P. Gummadi, Manish Gupta, Abhilasha Ravichander
Abstract: Rotary Positional Embedding (RoPE) is a common choice in transformer architectures for encoding relative positional information. Although earlier work has examined omitting RoPE in specific layers, the effect of varying the fraction of hidden dimensions that receive rotary transformations remains largely unexplored. This design choice can yield substantial memory savings, which becomes especially significant at long context lengths. We find up to 10x memory savings over the standard RoPE cache, while achieving comparable final loss. In this work, we present a systematic study examining the impact of partial RoPE on training dynamics and convergence across architectures and datasets. Our findings uncover several notable patterns: (1) applying RoPE to only a small fraction of dimensions (around 10%) achieves convergence comparable to using full RoPE; (2) these trends hold consistently across model size, sequence lengths and datasets of varying quality and architectures, with higher-quality data resulting in lower overall loss and similar benchmark performance; and (3) some models trained with NoPE (No Positional Encoding) showcase unstable learning trajectories, which can be alleviated through minimal RoPE application or QK-Norm which converges to a higher loss. Together, these results offer practical guidance for model designers aiming to balance efficiency and training stability, while emphasizing the previously overlooked importance of partial RoPE.
Authors: Peng Hu, Jianwei Ma
Abstract: Federated learning has emerged as a paradigm to train models collaboratively on inherently distributed client data while safeguarding privacy. In this context, personalized federated learning tackles the challenge of data heterogeneity by equipping each client with a dedicated model. A prevalent strategy decouples the model into a shared feature extractor and a personalized classifier head, where the latter actively guides the representation learning. However, previous works have focused on classifier head-guided personalization, neglecting the potential personalized characteristics in the representation distribution. Building on this insight, we propose pFedGM, a method based on Gaussian generative modeling. The approach begins by training a Gaussian generator that models client heterogeneity via weighted re-sampling. A balance between global collaboration and personalization is then struck by employing a dual objective: a shared objective that maximizes inter-class distance across clients, and a local objective that minimizes intra-class distance within them. To achieve this, we decouple the conventional Gaussian classifier into a navigator for global optimization, and a statistic extractor for capturing distributional statistics. Inspired by the Kalman gain, the algorithm then employs a dual-scale fusion framework at global and local levels to equip each client with a personalized classifier head. In this framework, we model the global representation distribution as a prior and the client-specific data as the likelihood, enabling Bayesian inference for class probability estimation. The evaluation covers a comprehensive range of scenarios: heterogeneity in class counts, environmental corruption, and multiple benchmark datasets and configurations. pFedGM achieves superior or competitive performance compared to state-of-the-art methods.
Authors: Jiaheng Hu, Jay Shim, Chen Tang, Yoonchang Sung, Bo Liu, Peter Stone, Roberto Martin-Martin
Abstract: Continual Reinforcement Learning (CRL) for Vision-Language-Action (VLA) models is a promising direction toward self-improving embodied agents that can adapt in openended, evolving environments. However, conventional wisdom from continual learning suggests that naive Sequential Fine-Tuning (Seq. FT) leads to catastrophic forgetting, necessitating complex CRL strategies. In this work, we take a step back and conduct a systematic study of CRL for large pretrained VLAs across three models and five challenging lifelong RL benchmarks. We find that, contrary to established belief, simple Seq. FT with low-rank adaptation (LoRA) is remarkably strong: it achieves high plasticity, exhibits little to no forgetting, and retains strong zero-shot generalization, frequently outperforming more sophisticated CRL methods. Through detailed analysis, we show that this robustness arises from a synergy between the large pretrained model, parameter-efficient adaptation, and on-policy RL. Together, these components reshape the stability-plasticity trade-off, making continual adaptation both stable and scalable. Our results position Sequential Fine-Tuning as a powerful method for continual RL with VLAs and provide new insights into lifelong learning in the large model era. Code is available at github.com/UT-Austin-RobIn/continual-vla-rl.
Authors: J\'er\^ome Adriaens (Neuroengineering Lab, Department of Electrical Engineering and Computer Science, University of Li\`ege), Guillaume Drion (Neuroengineering Lab, Department of Electrical Engineering and Computer Science, University of Li\`ege), Pierre Sacr\'e (Neuroengineering Lab, Department of Electrical Engineering and Computer Science, University of Li\`ege)
Abstract: Constrained autoencoders (cAE) provide a successful path towards interpretable dimensionality reduction by enforcing geometric structure on latent spaces. However, standard cAEs cannot adapt to varying physical parameters or environmental conditions without conflating these contextual shifts with the primary input. To address this, we integrated a neuromodulatory mechanism into the cAE framework to allow for context-dependent manifold learning. This paper introduces the Neuromodulated Constrained Autoencoder (NcAE), which adaptively parameterizes geometric constraints via gain and bias tuning conditioned on static contextual information. Experimental results on dynamical systems show that the NcAE accurately captures how manifold geometry varies across different regimes while maintaining rigorous projection properties. These results demonstrate that neuromodulation effectively decouples global contextual parameters from local manifold representations. This architecture provides a foundation for developing more flexible, physics-informed representations in systems subject to (non-stationary) environmental constraints.
Authors: Aleksei Petrenko, Ben Lipkin, Kevin Chen, Erik Wijmans, Marco Cusumano-Towner, Raja Giryes, Philipp Kr\"ahenb\"uhl
Abstract: Policy gradient algorithms have driven many recent advancements in language model reasoning. An appealing property is their ability to learn from exploration on their own trajectories, a process crucial for fostering diverse and creative solutions. As we show in this paper, many policy gradient algorithms naturally reduce the entropy -- and thus the diversity of explored trajectories -- as part of training, yielding a policy increasingly limited in its ability to explore. In this paper, we argue that entropy should be actively monitored and controlled throughout training. We formally analyze the contributions of leading policy gradient objectives on entropy dynamics, identify empirical factors (such as numerical precision) that significantly impact entropy behavior, and propose explicit mechanisms for entropy control. These include REPO, a family of algorithms that modify the advantage function to regulate entropy, and ADAPO, an adaptive asymmetric clipping approach. Models trained with our entropy-preserving methods maintain diversity throughout training, yielding final policies that are more performant and retain their trainability for sequential learning in new environments.
Authors: Nicolas Deutschmann, Constance Ferragu, Jonathan D. Ziegler, Shayan Aziznejad, Eli Bixby
Abstract: We introduce EvoFlows, a variable-length sequence-to-sequence protein modeling approach uniquely suited to protein engineering. Unlike autoregressive and masked language models, EvoFlows perform a limited, controllable number of insertions, deletions, and substitutions on a template protein sequence. In other words, EvoFlows predict not only _which_ mutation to perform, but also _where_ it should occur. Our approach leverages edit flows to learn mutational trajectories between evolutionarily-related protein sequences, simultaneously modeling distributions of related natural proteins and the mutational paths connecting them. Through extensive _in silico_ evaluation on diverse protein communities from UNIREF and OAS, we demonstrate that EvoFlows capture protein sequence distributions with a quality comparable to leading masked language models commonly used in protein engineering, while showing improved ability to generate non-trivial yet natural-like mutants from a given template protein.
Authors: Mustafa Cavus
Abstract: As machine learning models are increasingly deployed in high-stakes environments, ensuring both probabilistic reliability and prediction stability has become critical. This paper examines the interplay between classification calibration and predictive multiplicity - the phenomenon in which multiple near-optimal models within the Rashomon set yield conflicting credit outcomes for the same applicant. Using nine diverse credit risk benchmark datasets, we investigate whether predictive multiplicity concentrates in regions of low predictive confidence and how post-hoc calibration can mitigate algorithmic arbitrariness. Our empirical analysis reveals that minority class observations bear a disproportionate multiplicity burden, as confirmed by significant disparities in predictive multiplicity and prediction confidence. Furthermore, our empirical comparisons indicate that applying post-hoc calibration methods - specifically Platt Scaling, Isotonic Regression, and Temperature Scaling - is associated with lower obscurity across the Rashomon set. Among the tested techniques, Platt Scaling and Isotonic Regression provide the most robust reduction in predictive multiplicity. These findings suggest that calibration can function as a consensus-enforcing layer and may support procedural fairness by mitigating predictive multiplicity.
Authors: Erfan Mirzaei, Seyed Pooya Shariatpanahi, Alireza Tavakoli, Reshad Hosseini, Majid Nili Ahmadabadi
Abstract: Personalized AI-based services involve a population of individual reinforcement learning agents. However, most reinforcement learning algorithms focus on harnessing individual learning and fail to leverage the social learning capabilities commonly exhibited by humans and animals. Social learning integrates individual experience with observing others' behavior, presenting opportunities for improved learning outcomes. In this study, we focus on a social bandit learning scenario where a social agent observes other agents' actions without knowledge of their rewards. The agents independently pursue their own policy without explicit motivation to teach each other. We propose a free energy-based social bandit learning algorithm over the policy space, where the social agent evaluates others' expertise levels without resorting to any oracle or social norms. Accordingly, the social agent integrates its direct experiences in the environment and others' estimated policies. The theoretical convergence of our algorithm to the optimal policy is proven. Empirical evaluations validate the superiority of our social learning method over alternative approaches in various scenarios. Our algorithm strategically identifies the relevant agents, even in the presence of random or suboptimal agents, and skillfully exploits their behavioral information. In addition to societies including expert agents, in the presence of relevant but non-expert agents, our algorithm significantly enhances individual learning performance, where most related methods fail. Importantly, it also maintains logarithmic regret.
Authors: Botao Chen, Jongyeong Lee, Chansoo Kim, Junya Honda
Abstract: This paper studies the optimality and complexity of Follow-the-Perturbed-Leader (FTPL) policy in $m$-set semi-bandit problems. FTPL has been studied extensively as a promising candidate of an efficient algorithm with favorable regret for adversarial combinatorial semi-bandits. Nevertheless, the optimality of FTPL has still been unknown unlike Follow-the-Regularized-Leader (FTRL) whose optimality has been proved for various tasks of online learning. In this paper, we extend the analysis of FTPL with geometric resampling (GR) to $m$-set semi-bandits, which is a special case of combinatorial semi-bandits, showing that FTPL with Fr\'{e}chet and Pareto distributions with certain parameters achieves the best possible regret of $O(\sqrt{mdT})$ in adversarial setting. We also show that FTPL with Fr\'{e}chet and Pareto distributions with a certain parameter achieves a logarithmic regret for stochastic setting, meaning the Best-of-Both-Worlds optimality of FTPL for $m$-set semi-bandit problems. Furthermore, we extend the conditional geometric resampling to $m$-set semi-bandits for efficient loss estimation in FTPL, reducing the computational complexity from $O(d^2)$ of the original geometric resampling to $O(md(\log(d/m)+1))$ without sacrificing the regret performance.
Authors: Giorgio Racca, Michal Valko, Amartya Sanyal
Abstract: As scaling laws push the training of frontier large language models (LLMs) toward ever-growing data requirements, training pipelines are approaching a regime where much of the publicly available online text may be consumed. At the same time, widespread LLM usage increases the volume of machine-generated content on the web; together, these trends raise the likelihood of generated text re-entering future training corpora, increasing the associated risk of performance degradation often called model collapse. In practice, model developers address this concern through data cleaning, watermarking, synthetic-data policies, or, in some cases, blissful ignorance. However, the problem of model collapse in generative models has not been examined from a learning-theoretic perspective: we study it through the theoretical lens of the language generation in the limit framework, introducing a replay adversary that augments the example stream with the generator's own past outputs. Our main contribution is a fine-grained learning-theoretic characterization of when replay fundamentally limits generation: while replay is benign for the strongest notion of uniform generation, it provably creates separations for the weaker notions of non-uniform generation and generation in the limit. Interestingly, our positive results mirror heuristics widely used in practice, such as data cleaning, watermarking, and output filtering, while our separations show when these ideas can fail.
Authors: Dang-Nhu Barth\'el\'emy, Annabi Louis, Argentieri Sylvain
Abstract: Symmetry-based disentangled representation learning leverages the group structure of environment transformations to uncover the latent factors of variation. Prior approaches to symmetry-based disentanglement have required strong prior knowledge of the symmetry group's structure, or restrictive assumptions about the subgroup properties. In this work, we remove these constraints by proposing a method whereby an embodied agent autonomously discovers the group structure of its action space through unsupervised interaction with the environment. We prove the identifiability of the true symmetry group decomposition under minimal assumptions, and derive two algorithms: one for discovering the group decomposition from interaction data, and another for learning Linear Symmetry-Based Disentangled (LSBD) representations without assuming specific subgroup properties. Our method is validated on three environments exhibiting different group decompositions, where it outperforms existing LSBD approaches.
Authors: Rickard Br\"annvall
Abstract: Membership inference attacks (MIAs) are becoming standard tools for auditing the privacy of machine learning models. The leading attacks -- LiRA (Carlini et al., 2022) and RMIA (Zarifzadeh et al., 2024) -- appear to use distinct scoring strategies, while the recently proposed BASE (Lassila et al., 2025) was shown to be equivalent to RMIA, making it difficult for practitioners to choose among them. We show that all three are instances of a single exponential-family log-likelihood ratio framework, differing only in their distributional assumptions and the number of parameters estimated per data point. This unification reveals a hierarchy (BASE1-4) that connects RMIA and LiRA as endpoints of a spectrum of increasing model complexity. Within this framework, we identify variance estimation as the key bottleneck at small shadow-model budgets and propose BaVarIA, a Bayesian variance inference attack that replaces threshold-based parameter switching with conjugate normal-inverse-gamma priors. BaVarIA yields a Student-t predictive (BaVarIA-t) or a Gaussian with stabilized variance (BaVarIA-n), providing stable performance without additional hyperparameter tuning. Across 12 datasets and 7 shadow-model budgets, BaVarIA matches or improves upon LiRA and RMIA, with the largest gains in the practically important low-shadow-model and offline regimes.
Authors: Zhi-Song Liu, Wenqing Peng, Helmi Toropainen, Ammar Kheder, Andreas Rupp, Holger Froning, Xiaojie Lin, Michael Boy
Abstract: We propose the Inverse Neural Operator (INO), a two-stage framework for recovering hidden ODE parameters from sparse, partial observations. In Stage 1, a Conditional Fourier Neural Operator (C-FNO) with cross-attention learns a differentiable surrogate that reconstructs full ODE trajectories from arbitrary sparse inputs, suppressing high-frequency artifacts via spectral regularization. In Stage 2, an Amortized Drifting Model (ADM) learns a kernel-weighted velocity field in parameter space, transporting random parameter initializations toward the ground truth without backpropagating through the surrogate, avoiding the Jacobian instabilities that afflict gradient-based inversion in stiff regimes. Experiments on a real-world stiff atmospheric chemistry benchmark (POLLU, 25 parameters) and a synthetic Gene Regulatory Network (GRN, 40 parameters) show that INO outperforms gradient-based and amortized baselines in parameter recovery accuracy while requiring only 0.23s inference time, a 487x speedup over iterative gradient descent.
Authors: Keita Kayano, Takayuki Nishio, Daiki Yoda, Yuta Hirai, Tomoko Adachi
Abstract: We propose a WiFi Channel State Information (CSI) sensing framework for multi-station deployments that addresses two fundamental challenges in practical CSI sensing: station-wise feature missingness and limited labeled data. Feature missingness is commonly handled by resampling unevenly spaced CSI measurements or by reconstructing missing samples, while label scarcity is mitigated by data augmentation or self-supervised representation learning. However, these techniques are typically developed in isolation and do not jointly address long-term, structured station unavailability together with label scarcity. To bridge this gap, we explicitly incorporate station unavailability into both representation learning and downstream model training. Specifically, we adapt cross-modal self-supervised learning (CroSSL), a representation learning framework originally designed for time-series sensory data, to multi-station CSI sensing in order to learn representations that are inherently invariant to station-wise feature missingness from unlabeled data. Furthermore, we introduce Station-wise Masking Augmentation (SMA) during downstream model training, which exposes the model to realistic station unavailability patterns under limited labeled data. Our experiments show that neither missingness-invariant pre-training nor station-wise augmentation alone is sufficient; their combination is essential to achieve robust performance under both station-wise feature missingness and label scarcity. The proposed framework provides a practical and robust foundation for multi-station WiFi CSI sensing in real-world deployments.
Authors: Gaspard Berthelier, Tahar Nabil, Etienne Le Naour, Richard Niamke, Samir Perlaza, Giovanni Neglia
Abstract: Data normalization is a crucial component of deep learning models, yet its role in time series forecasting remains insufficiently understood. In this paper, we identify three central challenges for normalization in time series forecasting: temporal input distribution shift, spatial input distribution shift, and conditional output distribution shift. In this context, we revisit the widely used Reversible Instance Normalization (RevIN), by showing through ablation studies that several of its components are redundant or even detrimental. Based on these observations, we draw new perspectives to improve RevIN's robustness and generalization.
Authors: Yijun Pan, Weikang Qiu, Qiyao Ma, Mingxuan Ju, Tong Zhao, Neil Shah, Rex Ying
Abstract: Modern recommender systems must adapt to dynamic, need-specific objectives for diverse recommendation scenarios, yet most traditional recommenders are optimized for a single static target and struggle to reconfigure behavior on demand. Recent advances in reinforcement-learning-based post-training have unlocked strong instruction-following and reasoning capabilities in LLMs, suggesting a principled route for aligning them to complex recommendation goals. Motivated by this, we study closed-set autoregressive ranking, where an LLM generates a permutation over a fixed candidate set conditioned on user context and an explicit need instruction. However, applying RL to this setting faces two key obstacles: (i) sequence-level rewards yield coarse credit assignment that fails to provide fine-grained training signals, and (ii) interaction feedback is sparse and noisy, which together lead to inefficient and unstable updates. We propose FlexRec, a post-training RL framework that addresses both issues with (1) a causally grounded item-level reward based on counterfactual swaps within the remaining candidate pool, and (2) critic-guided, uncertainty-aware scaling that explicitly models reward uncertainty and down-weights low-confidence rewards to stabilize learning under sparse supervision. Across diverse recommendation scenarios and objectives, FlexRec achieves substantial gains: it improves NDCG@5 by up to \textbf{59\%} and Recall@5 by up to \textbf{109.4\%} in need-specific ranking, and further achieves up to \textbf{24.1\%} Recall@5 improvement under generalization settings, outperforming strong traditional recommenders and LLM-based baselines.
Authors: Wanting Liang, Haoang Chi, Zhiheng Zhang
Abstract: Estimating Individual Treatment Effects (ITE) in multi-treatment scenarios faces two critical challenges: the Hyperparameter Selection Dilemma for balancing weights and the Curse of Dimensionality in computational scalability. This paper derives a novel multi-treatment generalization bound and proposes a theoretical estimator for the optimal balancing weight $\alpha$, eliminating expensive heuristic tuning. We investigate three balancing strategies: Pairwise, One-vs-All (OVA), and Treatment Aggregation. While OVA achieves superior precision in low-dimensional settings, our proposed Treatment Aggregation ensures both accuracy and O(1) scalability as the treatment space expands. Furthermore, we extend our framework to a generative architecture, Multi-Treatment CausalEGM, which preserves the Wasserstein geodesic structure of the treatment manifold. Experiments on semi-synthetic and image datasets demonstrate that our approach significantly outperforms traditional models in estimation accuracy and efficiency, particularly in large-scale intervention scenarios.
Authors: Rajdeep Pathak, Rahul Goswami, Madhurima Panja, Palash Ghosh, Tanujit Chakraborty
Abstract: Reliable uncertainty quantification is critical in multivariate time series forecasting problems arising in domains such as energy systems and transportation networks, among many others. Although Transformer-based architectures have recently achieved strong performance for sequence modeling, most probabilistic forecasting approaches rely on restrictive parametric likelihoods or quantile-based objectives. They can struggle to capture complex joint predictive distributions across multiple correlated time series. This work proposes EnTransformer, a deep generative forecasting framework that integrates engression, a stochastic learning paradigm for modeling conditional distributions, with the expressive sequence modeling capabilities of Transformers. The proposed approach injects stochastic noise into the model representation and optimizes an energy-based scoring objective to directly learn the conditional predictive distribution without imposing parametric assumptions. This design enables EnTransformer to generate coherent multivariate forecast trajectories while preserving Transformers' capacity to effectively model long-range temporal dependencies and cross-series interactions. We evaluate our proposed EnTransformer on several widely used benchmarks for multivariate probabilistic forecasting, including Electricity, Traffic, Solar, Taxi, KDD-cup, and Wikipedia datasets. Experimental results demonstrate that EnTransformer produces well-calibrated probabilistic forecasts and consistently outperforms the benchmark models.
Authors: Xinyu Li, Zhen Zhang, Qi Chen, Anton van den Hengel, Lina Yao, Javen Qinfeng Shi
Abstract: Existing chemical understanding tasks primarily rely on static molecular representations, limiting their ability to model inherently dynamic phenomena such as bond breaking or conformational changes, which are essential for a chemist to understand chemical reactions. To address this gap, we introduce Chemical Dynamics Understanding (ChemDU), a new task that translates 4D molecular trajectories into interpretable natural-language explanations. ChemDU focuses on fundamental dynamic scenarios, including gas-phase and catalytic reactions, and requires models to reason about key events along molecular trajectories, such as bond formation and dissociation, and to generate coherent, mechanistically grounded narratives. To benchmark this capability, we construct Chem4DBench, the first dataset pairing 4D molecular trajectories with expert-authored explanations across these settings. We further propose Chem4DLLM, a unified model that integrates an equivariant graph encoder with a pretrained large language model to explicitly capture molecular geometry and rotational dynamics. We hope that ChemDU, together with Chem4DBench and Chem4DLLM, will stimulate further research in dynamic chemical understanding and multimodal scientific reasoning.
Authors: Xingze Zou, Jing Wang, Yuhua Zheng, Xueyi Chen, Haolei Bai, Lingcheng Kong, Syed A. R. Abu-Bakar, Zhaode Wang, Chengfei Lv, Haoji Hu, Huan Wang
Abstract: Large language models (LLMs) have demonstrated remarkable capabilities in code generation, yet their potential for generating kernels specifically for mobile de- vices remains largely unexplored. In this work, we extend the scope of automated kernel generation to the mobile domain to investigate the central question: Can LLMs write efficient kernels for mobile devices? To enable systematic investigation, we introduce MobileKernelBench, a comprehensive evaluation framework comprising a benchmark prioritizing operator diversity and cross-framework interoperability, coupled with an automated pipeline that bridges the host-device gap for on-device verification. Leveraging this framework, we conduct extensive evaluation on the CPU backend of Mobile Neural Network (MNN), revealing that current LLMs struggle with the engineering complexity and data scarcity inher-ent to mobile frameworks; standard models and even fine-tuned variants exhibit high compilation failure rates (over 54%) and negligible performance gains due to hallucinations and a lack of domain-specific grounding. To overcome these limitations, we propose the Mobile K ernel A gent (MoKA), a multi-agent system equipped with repository-aware reasoning and a plan-and-execute paradigm.Validated on MobileKernelBench, MoKA achieves state-of-the-art performance, boosting compilation success to 93.7% and enabling 27.4% of generated kernelsto deliver measurable speedups over native libraries.
Authors: Ihor Kendiukhov
Abstract: Mechanistic interpretability of biological foundation models has relied on selective feature sampling, pairwise interaction testing, and observational trajectory analysis. Each of these can introduce systematic bias. Here we present three experiments that address these limitations through exhaustive circuit tracing, higher order combinatorial ablation, and causal trajectory steering in Geneformer, a transformer based single cell foundation model. First, exhaustive tracing of all 4065 active sparse autoencoder features at layer 5 yields 1393850 significant downstream edges, a 27 fold expansion over selective sampling. This reveals a heavy tailed hub distribution in which 1.8 percent of features account for disproportionate connectivity and 40 percent of the top 20 hubs lack biological annotation. These results indicate systematic annotation bias in prior selective analyses. Second, three way combinatorial ablation across 8 feature triplets shows that redundancy deepens monotonically with interaction order, with a three way ratio of 0.59 versus a pairwise ratio of 0.74, and with zero synergy. This confirms that the model architecture is subadditive at all tested orders. Third, trajectory guided feature steering establishes a causal link between layer position and differentiation directionality. Late layer features at L17 consistently push cell states toward maturity, with fraction positive equal to 1.0. Early and mid layer features at L0 and L11 mostly push away from maturity, with fraction positive ranging from 0.00 to 0.58. Together these results move from correlation toward causal evidence for layer dependent control of cell state.
Authors: Minrui Luo, Zhiheng Zhang
Abstract: Synthetic Nearest Neighbors (SNN) provides a principled solution to causal matrix completion under missing-not-at-random (MNAR) by exploiting local low-rank structure through fully observed anchor submatrices. However, its effectiveness critically relies on sufficient data availability within each treatment level, a condition that often fails in settings with multiple or complex treatments. In this work, we propose Mixed Synthetic Nearest Neighbors (MSNN), a new entry-wise causal identification estimator that integrates information across treatment levels. We show that MSNN retains the finite-sample error bounds and asymptotic normality guarantees of SNN, while enlarging the effective sample size available for estimation. Empirical results on synthetic and real-world datasets illustrate the efficacy of the proposed approach, especially under data-scarce treatment levels.
Authors: Bertran Miquel-Oliver, Manel Gil-Sorribes, Victor Guallar, Alexis Molina
Abstract: Graph Neural Networks struggle to capture long-range dependencies due to over-squashing, where information from exponentially growing neighborhoods must pass through a small number of structural bottlenecks. While recent rewiring methods attempt to alleviate this limitation, many rely on local criteria such as curvature, which can overlook global connectivity constraints that restrict information flow. We introduce Effective Resistance Rewiring (ERR), a simple topology correction strategy that uses effective resistance as a global signal to detect structural bottlenecks. ERR iteratively adds edges between node pairs with the largest resistance while removing edges with minimal resistance, strengthening weak communication pathways while controlling graph densification under a fixed edge budget. The procedure is parameter-free beyond the rewiring budget and relies on a single global measure aggregating all paths between node pairs. Beyond predictive performance with GCN models, we analyze how rewiring affects message propagation. By tracking cosine similarity between node embeddings across layers, we examine how the relationship between initial node features and learned representations evolves during message passing, comparing graphs with and without rewiring. This analysis helps determine whether improvements arise from better long-range communication rather than changes in embedding geometry. Experiments on homophilic and heterophilic graphs, including directed settings with DirGCN, reveal a trade-off between over-squashing and oversmoothing, where oversmoothing corresponds to the loss of representation diversity across layers. Resistance-guided rewiring improves connectivity and signal propagation but can accelerate representation mixing in deep models. Combining ERR with normalization techniques such as PairNorm stabilizes this trade-off and improves performance.
Authors: Sahil Sidheekh, Sriraam Natarajan
Abstract: Probabilistic circuits (PCs) enable exact and tractable inference but employ data independent mixture weights that limit their ability to capture local geometry of the data manifold. We propose Voronoi tessellations (VT) as a natural way to incorporate geometric structure directly into the sum nodes of a PC. However, na\"ively introducing such structure breaks tractability. We formalize this incompatibility and develop two complementary solutions: (1) an approximate inference framework that provides guaranteed lower and upper bounds for inference, and (2) a structural condition for VT under which exact tractable inference is recovered. Finally, we introduce a differentiable relaxation for VT that enables gradient-based learning and empirically validate the resulting approach on standard density estimation tasks.
Authors: Walter Nelson, Marco Fumero, Theofanis Karaletsos, Francesco Locatello
Abstract: Representation learning models exhibit a surprising stability in their internal representations. Whereas most prior work treats this stability as a single property, we formalize it as two distinct concepts: statistical identifiability (consistency of representations across runs) and structural identifiability (alignment of representations with some unobserved ground truth). Recognizing that perfect pointwise identifiability is generally unrealistic for modern representation learning models, we propose new model-agnostic definitions of statistical and structural near-identifiability of representations up to some error tolerance $\epsilon$. Leveraging these definitions, we prove a statistical $\epsilon$-near-identifiability result for the representations of models with nonlinear decoders, generalizing existing identifiability theory beyond last-layer representations in e.g. generative pre-trained transformers (GPTs) to near-identifiability of the intermediate representations of a broad class of models including (masked) autoencoders (MAEs) and supervised learners. Although these weaker assumptions confer weaker identifiability, we show that independent components analysis (ICA) can resolve much of the remaining linear ambiguity for this class of models, and validate and measure our near-identifiability claims empirically. With additional assumptions on the data-generating process, statistical identifiability extends to structural identifiability, yielding a simple and practical recipe for disentanglement: ICA post-processing of latent representations. On synthetic benchmarks, this approach achieves state-of-the-art disentanglement using a vanilla autoencoder. With a foundation model-scale MAE for cell microscopy, it disentangles biological variation from technical batch effects, substantially improving downstream generalization.
Authors: Vugar Ismailov
Abstract: Deep Operator Networks (DeepONets) provide a branch-trunk neural architecture for approximating nonlinear operators acting between function spaces. In the classical operator approximation framework, the input is a function $u\in C(K_1)$ defined on a compact set $K_1$ (typically a compact subset of a Banach space), and the operator maps $u$ to an output function $G(u)\in C(K_2)$ defined on a compact Euclidean domain $K_2\subset\mathbb{R}^d$. In this paper, we develop a topological extension in which the operator input lies in an arbitrary Hausdorff locally convex space $X$. We construct topological feedforward neural networks on $X$ using continuous linear functionals from the dual space $X^*$ and introduce topological DeepONets whose branch component acts on $X$ through such linear measurements, while the trunk component acts on the Euclidean output domain. Our main theorem shows that continuous operators $G:V\to C(K;\mathbb{R}^m)$, where $V\subset X$ and $K\subset\mathbb{R}^d$ are compact, can be uniformly approximated by such topological DeepONets. This extends the classical Chen-Chen operator approximation theorem from spaces of continuous functions to locally convex spaces and yields a branch-trunk approximation theorem beyond the Banach-space setting.
Authors: Simon Vary, Tyler Farghly, Ilja Kuzborskij, Patrick Rebeschini
Abstract: We study trade-offs between the population risk curvature, geometry of the noise, and preconditioning on the generalisation ability of the multipass Preconditioned Stochastic Gradient Descent (PSGD). Many practical optimisation heuristics implicitly navigate this trade-off in different ways -- for instance, some aim to whiten gradient noise, while others aim to align updates with expected loss curvature. When the geometry of the population risk curvature and the geometry of the gradient noise do not match, an aggressive choice that improves one aspect can amplify instability along the other, leading to suboptimal statistical behavior. In this paper we employ on-average algorithmic stability to connect generalisation of PSGD to the effective dimension that depends on these sources of curvature. While existing techniques for on-average stability of SGD are limited to a single pass, as first contribution we develop a new on-average stability analysis for multipass SGD that handles the correlations induced by data reuse. This allows us to derive excess risk bounds that depend on the effective dimension. In particular, we show that an improperly chosen preconditioner can yield suboptimal effective dimension dependence in both optimisation and generalisation. Finally, we complement our upper bounds with matching, instance-dependent lower bounds.
Authors: Haimiti Atila, Seymour M. J. Spence
Abstract: Modeling high-dimensional, nonlinear dynamic structural systems under natural hazards presents formidable computational challenges, especially when simultaneously accounting for uncertainties in external loads and structural parameters. Studies have successfully incorporated uncertainties related to external loads from natural hazards, but few have simultaneously addressed loading and parameter uncertainties within structural systems while accounting for prediction uncertainty of neural networks. To address these gaps, three metamodeling frameworks were formulated, each coupling a feature-extraction module implemented through a multi-layer perceptron (MLP), a message-passing neural network (MPNN), or an autoencoder (AE) with a long short-term memory (LSTM) network using Monte Carlo dropout and a negative log-likelihood loss. The resulting architectures (MLP-LSTM, MPNN-LSTM, and AE-LSTM) were validated on two case studies: a multi-degree-of-freedom Bouc-Wen system and a 37-story fiber-discretized nonlinear steel moment-resisting frame, both subjected to stochastic seismic excitation and structural parameter uncertainty. All three approaches achieved low prediction errors: the MLP-LSTM yielded the most accurate results for the lower-dimensional Bouc-Wen system, whereas the MPNN-LSTM and AE-LSTM provided superior performance on the more complex steel-frame model. Moreover, a consistent correlation between predictive variance and actual error confirms the suitability of these frameworks for active-learning strategies and for assessing model confidence in structural response predictions.
Authors: Maximilian Schmidt, Swantje Plambeck, Markus Knitt, Hendrik Rose, Goerschwin Fey, Jan Christian Wieck, Stephan Balduin
Abstract: Effective models of Cyber-Physical Systems (CPS) are crucial for their design and operation. Constructing such models is difficult and time-consuming due to the inherent complexity of CPS. As a result, data-driven model generation using machine learning methods is gaining popularity. In this paper, we present Flowcean, a novel framework designed to automate the generation of models through data-driven learning that focuses on modularity and usability. By offering various learning strategies, data processing methods, and evaluation metrics, our framework provides a comprehensive solution, tailored to CPS scenarios. Flowcean facilitates the integration of diverse learning libraries and tools within a modular and flexible architecture, ensuring adaptability to a wide range of modeling tasks. This streamlines the process of model generation and evaluation, making it more efficient and accessible.
Authors: Haotong Duan, Zhongming Chen, Ngai Wong
Abstract: Tensor networks, which are originally developed for characterizing complex quantum many-body systems, have recently emerged as a powerful framework for capturing high-dimensional probability distributions with strong physical interpretability. This paper systematically studies matrix product states (MPS) for generative modeling and shows that unitary MPS, which is a tensor-network architecture that is both simple and expressive, offers clear benefits for unsupervised learning by reducing ambiguity in parameter updates and improving efficiency. To overcome the inefficiency of standard gradient-based MPS training, we develop a Riemannian optimization approach that casts probabilistic modeling as an optimization problem with manifold constraints, and further derive an efficient space-decoupling algorithm. Experiments on Bars-and-Stripes and EMNIST datasets demonstrate fast adaptation to data structure, stable updates, and strong performance while maintaining the efficiency and expressive power of MPS.
Authors: Valentyn Melnychuk, Vahid Balazadeh, Stefan Feuerriegel, Rahul G. Krishnan
Abstract: Foundation models based on prior-data fitted networks (PFNs) have shown strong empirical performance in causal inference by framing the task as an in-context learning problem.However, it is unclear whether PFN-based causal estimators provide uncertainty quantification that is consistent with classical frequentist estimators. In this work, we address this gap by analyzing the frequentist consistency of PFN-based estimators for the average treatment effect (ATE). (1) We show that existing PFNs, when interpreted as Bayesian ATE estimators, can exhibit prior-induced confounding bias: the prior is not asymptotically overwritten by data, which, in turn, prevents frequentist consistency. (2) As a remedy, we suggest employing a calibration procedure based on a one-step posterior correction (OSPC). We show that the OSPC helps to restore frequentist consistency and can yield a semi-parametric Bernstein-von Mises theorem for calibrated PFNs (i.e., both the calibrated PFN-based estimators and the classical semi-parametric efficient estimators converge in distribution with growing data size). (3) Finally, we implement OSPC through tailoring martingale posteriors on top of the PFNs. In this way, we are able to recover functional nuisance posteriors from PFNs, required by the OSPC. In multiple (semi-)synthetic experiments, PFNs calibrated with our martingale posterior OSPC produce ATE uncertainty that (i) asymptotically matches frequentist uncertainty and (ii) is well calibrated in finite samples in comparison to other Bayesian ATE estimators.
Authors: Xingyu Xie, Zhaochen Yu, Yue Liao, Tao Wang, Kim-Chuan Toh, Shuicheng Yan
Abstract: Long-context autoregressive decoding remains expensive because each decoding step must repeatedly process a growing history. We observe a consistent pattern during decoding: within a sentence, and more generally within a short semantically coherent span, the dominant attention support often remains largely stable. Motivated by this observation, we propose Slow-Fast Inference (SFI), a training-free decoding framework that decouples generation into frequent low-cost fast steps and occasional dense-attention slow steps. Fast steps reuse a compact sparse memory for efficient decoding. Slow steps are triggered near semantic boundaries. At slow steps, the model revisits the broader context and uses the Selector to refresh the selected memory for subsequent fast steps. Across the evaluated context lengths, SFI delivers approximately $1.6\times$--$14.4\times$ higher decoding throughput while generally maintaining quality on par with the full-KV baseline across long-context and long-CoT settings. Because SFI is training-free and applies directly to existing checkpoints, it offers a practical path to reducing inference cost for contemporary autoregressive reasoning models in long-context, long-horizon, and agentic workloads.
Authors: Sophie Jaffard, Ivo F. Sbalzarini
Abstract: We mathematically prove that chemical reaction networks without hidden layers can solve tasks for which spiking neural networks require hidden layers. Our proof uses the deterministic mass-action kinetics formulation of chemical reaction networks. Specifically, we prove that a certain reaction network without hidden layers can learn a classification task previously proved to be achievable by a spiking neural network with hidden layers. We provide analytical regret bounds for the global behavior of the network and analyze its asymptotic behavior and Vapnik-Chervonenkis dimension. In a numerical experiment, we confirm the learning capacity of the proposed chemical reaction network for classifying handwritten digits in pixel images, and we show that it solves the task more accurately and efficiently than a spiking neural network with hidden layers. This provides a motivation for machine learning in chemical computers and a mathematical explanation for how biological cells might exhibit more efficient learning behavior within biochemical reaction networks than neuronal networks.
Authors: Pietro Demurtas, Ferdinando Zanchetta, Giovanni Perini, Rita Fioresi
Abstract: Transcription factors (TFs) regulate gene expression through complex and co-operative mechanisms. While many TFs act together, the logic underlying TFs binding and their interactions is not fully understood yet. Most current approaches for TF binding site prediction focus on individual TFs and binary classification tasks, without a full analysis of the possible interactions among various TFs. In this paper we investigate DNA TF binding site recognition as a multi-label classification problem, achieving reliable predictions for multiple TFs on DNA sequences retrieved in public repositories. Our deep learning models are based on Temporal Convolutional Networks (TCNs), which are able to predict multiple TF binding profiles, capturing correlations among TFs andtheir cooperative regulatory mechanisms. Our results suggest that multi-label learning leading to reliable predictive performances can reveal biologically meaningful motifs and co-binding patterns consistent with known TF interactions, while also suggesting novel relationships and cooperation among TFs.
Authors: Ming-Hong Chen, Kuan-Chen Pan, You-De Huang, Xi Liu, Ping-Chun Hsieh
Abstract: Cross-domain reinforcement learning (CDRL) is meant to improve the data efficiency of RL by leveraging the data samples collected from a source domain to facilitate the learning in a similar target domain. Despite its potential, cross-domain transfer in RL is known to have two fundamental and intertwined challenges: (i) The source and target domains can have distinct state space or action space, and this makes direct transfer infeasible and thereby requires more sophisticated inter-domain mappings; (ii) The transferability of a source-domain model in RL is not easily identifiable a priori, and hence CDRL can be prone to negative effect during transfer. In this paper, we propose to jointly tackle these two challenges through the lens of \textit{cross-domain Bellman consistency} and \textit{hybrid critic}. Specifically, we first introduce the notion of cross-domain Bellman consistency as a way to measure transferability of a source-domain model. Then, we propose $Q$Avatar, which combines the Q functions from both the source and target domains with an adaptive hyperparameter-free weight function. Through this design, we characterize the convergence behavior of $Q$Avatar and show that $Q$Avatar achieves reliable transfer in the sense that it effectively leverages a source-domain Q function for knowledge transfer to the target domain. Through experiments, we demonstrate that $Q$Avatar achieves favorable transferability across various RL benchmark tasks, including locomotion and robot arm manipulation. Our code is available at https://rl-bandits-lab.github.io/Cross-Domain-RL/.
Authors: Xiaojie Gu, Dmitry Ignatov, Radu Timofte
Abstract: Neural Architecture Search (NAS) automates network design, but conventional methods demand substantial computational resources. We propose a closed-loop pipeline leveraging large language models (LLMs) to iteratively generate, evaluate, and refine convolutional neural network architectures for image classification on a single consumer-grade GPU without LLM fine-tuning. Central to our approach is a historical feedback memory inspired by Markov chains: a sliding window of $K{=}5$ recent improvement attempts keeps context size constant while providing sufficient signal for iterative learning. Unlike prior LLM optimizers that discard failure trajectories, each history entry is a structured diagnostic triple -- recording the identified problem, suggested modification, and resulting outcome -- treating code execution failures as first-class learning signals. A dual-LLM specialization reduces per-call cognitive load: a Code Generator produces executable PyTorch architectures while a Prompt Improver handles diagnostic reasoning. Since both the LLM and architecture training share limited VRAM, the search implicitly favors compact, hardware-efficient models suited to edge deployment. We evaluate three frozen instruction-tuned LLMs (${\leq}7$B parameters) across up to 2000 iterations in an unconstrained open code space, using one-epoch proxy accuracy on CIFAR-10, CIFAR-100, and ImageNette as a fast ranking signal. On CIFAR-10, DeepSeek-Coder-6.7B improves from 28.2% to 69.2%, Qwen2.5-7B from 50.0% to 71.5%, and GLM-5 from 43.2% to 62.0%. A full 2000-iteration search completes in ${\approx}18$ GPU hours on a single RTX~4090, establishing a low-budget, reproducible, and hardware-aware paradigm for LLM-driven NAS without cloud infrastructure.
Authors: Taeho Lee, Donghwan Lee
Abstract: Reinforcement learning (RL) has achieved remarkable success in a wide range of control and decision-making tasks. However, RL agents often exhibit unstable or degraded performance when deployed in environments subject to unexpected external disturbances and model uncertainties. Consequently, ensuring reliable performance under such conditions remains a critical challenge. In this paper, we propose minimax deep deterministic policy gradient (MMDDPG), a framework for learning disturbance-resilient policies in continuous control tasks. The training process is formulated as a minimax optimization problem between a user policy and an adversarial disturbance policy. In this problem, the user learns a robust policy that minimizes the objective function, while the adversary generates disturbances that maximize it. To stabilize this interaction, we introduce a fractional objective that balances task performance and disturbance magnitude. This objective prevents excessively aggressive disturbances and promotes robust learning. Experimental evaluations in MuJoCo environments demonstrate that the proposed MMDDPG achieves significantly improved robustness against both external force perturbations and model parameter variations.
Authors: Jae-Won Chung, Jeff J. Ma, Jisang Ahn, Yizhuo Liang, Akshay Jajoo, Myungjin Lee, Mosharaf Chowdhury
Abstract: Any-to-Any models are an emerging class of multimodal models that accept combinations of multimodal data (e.g., text, image, video, audio) as input and generate them as output. Serving these models are challenging; different requests with different input and output modalities traverse different paths through the model computation graph, and each component of the model have different scaling characteristics. We present Cornserve, a distributed serving system for generic Any-to-Any models. Cornserve provides a flexible task abstraction for expressing Any-to-Any model computation graphs, enabling component disaggregation and independent scaling. The distributed runtime dispatches compute to the data plane via an efficient record-and-replay execution model that keeps track of data dependencies, and forwards tensor data between components directly from the producer to the consumer. Built on Kubernetes with approximately 23K new lines of Python, Cornserve supports diverse Any-to-Any models and delivers up to 3.81$\times$ higher throughput and 5.79$\times$ lower tail latency. Cornserve is open-source, and the demo video is available on YouTube.
Authors: Seth Karten, Rahul Dev Appapogu, Chi Jin
Abstract: Translating complex reinforcement learning (RL) environments into high-performance implementations has traditionally required months of specialized engineering. We present a reusable recipe - a generic prompt template, hierarchical verification, and iterative agent-assisted repair - that produces semantically equivalent high-performance environments for <$10 in compute cost. We demonstrate three distinct workflows across five environments. Direct translation (no prior performance implementation exists): EmuRust (1.5x PPO speedup via Rust parallelism for a Game Boy emulator) and PokeJAX, the first GPU-parallel Pokemon battle simulator (500M SPS random action, 15.2M SPS PPO; 22,320x over the TypeScript reference). Translation verified against existing performance implementations: throughput parity with MJX (1.04x) and 5x over Brax at matched GPU batch sizes (HalfCheetah JAX); 42x PPO (Puffer Pong). New environment creation: TCGJax, the first deployable JAX Pokemon TCG engine (717K SPS random action, 153K SPS PPO; 6.6x over the Python reference), synthesized from a web-extracted specification. At 200M parameters, the environment overhead drops below 4% of training time. Hierarchical verification (property, interaction, and rollout tests) confirms semantic equivalence for all five environments; cross-backend policy transfer confirms zero sim-to-sim gap for all five environments. TCGJax, synthesized from a private reference absent from public repositories, serves as a contamination control for agent pretraining data concerns. The paper contains sufficient detail - including representative prompts, verification methodology, and complete results - that a coding agent could reproduce the translations directly from the manuscript.
Authors: Zhoujun Cheng, Yutao Xie, Yuxiao Qu, Amrith Setlur, Shibo Hao, Varad Pimpalkhute, Tongtong Liang, Feng Yao, Zhengzhong Liu, Eric Xing, Virginia Smith, Ruslan Salakhutdinov, Zhiting Hu, Taylor Killian, Aviral Kumar
Abstract: While scaling laws guide compute allocation for LLM pre-training, analogous prescriptions for reinforcement learning (RL) post-training of large language models (LLMs) remain poorly understood. We study the compute-optimal allocation of sampling compute for on-policy RL methods in LLMs, framing scaling as a compute-constrained optimization over three resources: parallel rollouts per problem, number of problems per batch, and number of update steps. We find that the compute-optimal number of parallel rollouts per problem increases predictably with compute budget and then saturates. This trend holds across both easy and hard problems, though driven by different mechanisms: solution sharpening on easy problems and coverage expansion on hard problems. We further show that increasing the number of parallel rollouts mitigates interference across problems, while the number of problems per batch primarily affects training stability and can be chosen within a broad range. Validated across base models and data distributions, our results recast RL scaling laws as prescriptive allocation rules and provide practical guidance for compute-efficient LLM RL post-training.
Authors: Krishnakumar Balasubramanian, Shiva Prasad Kasiviswanathan
Abstract: Continual post-training of generative models is widely used, yet a principled understanding of when and why forgetting occurs remains limited. We develop theoretical results under a two-mode mixture abstraction (representing old and new tasks), proposed by Chen et al. (2025) (arXiv:2510.18874), and formalize forgetting in two forms: (i) mass forgetting, where the old mixture weight collapses to zero, and (ii) old-component drift, where an already-correct old component shifts during training. For equal-covariance Gaussian modes, we prove that forward-KL objectives trained on data from the new distribution drive the old weight to zero, while reverse-KL objectives converge to the true target (thereby avoiding mass forgetting) and perturb the old mean only through overlap-gated misassignment probabilities controlled by the Bhattacharyya coefficient, yielding drift that decays exponentially with mode separation and a locally well-conditioned geometry with exponential convergence. We further quantify how replay interacts with these objectives. For forward-KL, replay must modify the training distribution to change the population optimum; for reverse-KL, replay leaves the population objective unchanged but prevents finite-batch old-mode starvation through bounded importance weighting. Finally, we analyze three recently proposed near-on-policy post-training methods, SDFT (arxiv:2601.19897), TTT-Discover (arxiv:2601.16175), and OAPL (arxiv:2602.19362), via the same lens and derive explicit conditions under which each retains old mass and exhibits overlap-controlled drift. Overall, our results show that forgetting can by precisely quantified based on the interaction between divergence direction, geometric behavioral overlap, sampling regime, and the visibility of past behavior during training.
Authors: Yulu Gan, Phillip Isola
Abstract: Pretraining produces a learned parameter vector that is typically treated as a starting point for further iterative adaptation. In this work, we instead view the outcome of pretraining as a distribution over parameter vectors, whose support already contains task-specific experts. We show that in small models such expert solutions occupy a negligible fraction of the volume of this distribution, making their discovery reliant on structured optimization methods such as gradient descent. In contrast, in large, well-pretrained models the density of task-experts increases dramatically, so that diverse, task-improving specialists populate a substantial fraction of the neighborhood around the pretrained weights. Motivated by this perspective, we explore a simple, fully parallel post-training method that samples $N$ parameter perturbations at random, selects the top $K$, and ensembles predictions via majority vote. Despite its simplicity, this approach is competitive with standard post-training methods such as PPO, GRPO, and ES for contemporary large-scale models.
Authors: Ninghui Li, Kaiyuan Zhang, Kyle Polley, Jerry Ma
Abstract: This article, a lightly adapted version of Perplexity's response to NIST/CAISI Request for Information 2025-0035, details our observations and recommendations concerning the security of frontier AI agents. These insights are informed by Perplexity's experience operating general-purpose agentic systems used by millions of users and thousands of enterprises in both controlled and open-world environments. Agent architectures change core assumptions around code-data separation, authority boundaries, and execution predictability, creating new confidentiality, integrity, and availability failure modes. We map principal attack surfaces across tools, connectors, hosting boundaries, and multi-agent coordination, with particular emphasis on indirect prompt injection, confused-deputy behavior, and cascading failures in long-running workflows. We then assess current defenses as a layered stack: input-level and model-level mitigations, sandboxed execution, and deterministic policy enforcement for high-consequence actions. Finally, we identify standards and research gaps, including adaptive security benchmarks, policy models for delegation and privilege control, and guidance for secure multi-agent system design aligned with NIST risk management principles.
Authors: Ying Wang, Oumayma Bounou, Gaoyue Zhou, Randall Balestriero, Tim G. J. Rudner, Yann LeCun, Mengye Ren
Abstract: Learning good representations is essential for latent planning with world models. While pretrained visual encoders produce strong semantic visual features, they are not tailored to planning and contain information irrelevant -- or even detrimental -- to planning. Inspired by the perceptual straightening hypothesis in human visual processing, we introduce temporal straightening to improve representation learning for latent planning. Using a curvature regularizer that encourages locally straightened latent trajectories, we jointly learn an encoder and a predictor. We show that reducing curvature this way makes the Euclidean distance in latent space a better proxy for the geodesic distance and improves the conditioning of the planning objective. We demonstrate empirically that temporal straightening makes gradient-based planning more stable and yields significantly higher success rates across a suite of goal-reaching tasks.
Authors: Fengwei Tian, Payel Bhattacharjee, Heidi Hanson, Geoffrey D. Rubin, Joseph Y. Lo, Ravi Tandon
Abstract: We present STAMP (Selective Task-Aware Mechanism for Text Privacy), a new framework for task-aware text privatization that achieves an improved privacy-utility trade-off. STAMP selectively allocates privacy budgets across tokens by jointly considering (i) each token's importance to the downstream task (as measured via a task- or query-specific representation), and (ii) its privacy sensitivity (e.g., names, dates, identifiers). This token-level partitioning enables fine-grained, group-wise control over the level of noise applied to different parts of the input, balancing privacy protection with task relevance. To privatize individual token embeddings, we introduce the polar mechanism, which perturbs only the direction of embeddings on the unit sphere while preserving their magnitude. Decoding is performed via cosine nearest-neighbor search, aligning the perturbation geometry with the decoding geometry. Unlike isotropic noise mechanisms, the polar mechanism maintains semantic neighborhoods in the embedding space and better preserves downstream utility. Experimental evaluations on SQuAD, Yelp, and AG News datasets demonstrate that STAMP, when combined with the normalized polar mechanism, consistently achieves superior privacy-utility trade-offs across varying per-token privacy budgets.
Authors: Reza T. Batley, Apurba Sarker, Rajib Mostakim, Andrew Klichine, Sourav Saha
Abstract: Intelligent systems across physics, language and perception often exhibit factorisable structure, yet are typically modelled by monolithic neural architectures that do not explicitly exploit this structure. The separable neural architecture (SNA) addresses this by formalising a representational class that unifies additive, quadratic and tensor-decomposed neural models. By constraining interaction order and tensor rank, SNAs impose a structural inductive bias that factorises high-dimensional mappings into low-arity components. Separability need not be a property of the system itself: it often emerges in the coordinates or representations through which the system is expressed. Crucially, this coordinate-aware formulation reveals a structural analogy between chaotic spatiotemporal dynamics and linguistic autoregression. By treating continuous physical states as smooth, separable embeddings, SNAs enable distributional modelling of chaotic systems. This approach mitigates the nonphysical drift characteristics of deterministic operators whilst remaining applicable to discrete sequences. The compositional versatility of this approach is demonstrated across four domains: autonomous waypoint navigation via reinforcement learning, inverse generation of multifunctional microstructures, distributional modelling of turbulent flow and neural language modelling. These results establish the separable neural architecture as a domain-agnostic primitive for predictive and generative intelligence, capable of unifying both deterministic and distributional representations.
Authors: Samy Jelassi, Mujin Kwun, Rosie Zhao, Yuanzhi Li, Nicolo Fusi, Yilun Du, Sham M. Kakade, Carles Domingo-Enrich
Abstract: Cross-entropy (CE) training provides dense and scalable supervision for language models, but it optimizes next-token prediction under teacher forcing rather than sequence-level behavior under model rollouts. We introduce a feature-matching objective for language-model fine-tuning that targets sequence-level statistics of the completion distribution, providing dense semantic feedback without requiring a task-specific verifier or preference model. To optimize this objective efficiently, we propose energy-based fine-tuning (EBFT), which uses strided block-parallel sampling to generate multiple rollouts from nested prefixes concurrently, batches feature extraction over these rollouts, and uses the resulting embeddings to perform an on-policy policy-gradient update. We present a theoretical perspective connecting EBFT to KL-regularized feature-matching and energy-based modeling. Empirically, across Q&A coding, unstructured coding, and translation, EBFT matches RLVR and outperforms SFT on downstream accuracy while achieving a lower validation cross-entropy than both methods.
Authors: Mateusz Pach, Jessica Bader, Quentin Bouniot, Serge Belongie, Zeynep Akata
Abstract: Text-to-image generation models have advanced rapidly, yet achieving fine-grained control over generated images remains difficult, largely due to limited understanding of how semantic information is encoded. We develop an interpretation of the color representation in the Variational Autoencoder latent space of FLUX.1 [Dev], revealing a structure reflecting Hue, Saturation, and Lightness. We verify our Latent Color Subspace (LCS) interpretation by demonstrating that it can both predict and explicitly control color, introducing a fully training-free method in FLUX based solely on closed-form latent-space manipulation. Code is available at https://github.com/ExplainableML/LCS.
Authors: Chandler Smith, Magnus Sesodia, Friedrich Lindenberg, Christian Schroeder de Witt
Abstract: We release OpenSanctions Pairs, a large-scale entity matching benchmark derived from real-world international sanctions aggregation and analyst deduplication. The dataset contains 755,540 labeled pairs spanning 293 heterogeneous sources across 31 countries, with multilingual and cross-script names, noisy and missing attributes, and set-valued fields typical of compliance workflows. We benchmark a production rule-based matcher (nomenklatura RegressionV1 algorithm) against open- and closed-source LLMs in zero- and few-shot settings. Off-the-shelf LLMs substantially outperform the production rule-based baseline (91.33\% F1), reaching up to 98.95\% F1 (GPT-4o) and 98.23\% F1 with a locally deployable open model (DeepSeek-R1-Distill-Qwen-14B). DSPy MIPROv2 prompt optimization yields consistent but modest gains, while adding in-context examples provides little additional benefit and can degrade performance. Error analysis shows complementary failure modes: the rule-based system over-matches (high false positives), whereas LLMs primarily fail on cross-script transliteration and minor identifier/date inconsistencies. These results indicate that pairwise matching performance is approaching a practical ceiling in this setting, and motivate shifting effort toward pipeline components such as blocking, clustering, and uncertainty-aware review. Code available at https://github.com/chansmi/OSINT_entity_resolution
Authors: Amirhossein Bozorgkhoo, Igor Molybog
Abstract: Speculative decoding is a technique that uses multiple language models to accelerate infer- ence. Previous works have used an experi- mental approach to optimize the throughput of the inference pipeline, which involves LLM training and can be costly. This study of spec- ulative decoding proposes a theory that ana- lytically connects the key hyperparameters of pre-trained LLMs to the throughput efficiency of a downstream SD-based inference system. The theory allows the prediction of throughput- optimal hyperparameters for the components of an inference system before their pre-training.
Authors: Pooria Roy, Nourhan Jadallah. Tomer Lapid, Shahzaib Ahmad, Armita Afroushe, Mete Bayrak
Abstract: Autonomous navigation typically relies on power-intensive processors, limiting accessibility in low-cost robotics. Although microcontrollers offer a resource-efficient alternative, they impose strict constraints on model complexity. We present TinyNav, an end-to-end TinyML system for real-time autonomous navigation on an ESP32 microcontroller. A custom-trained, quantized 2D convolutional neural network processes a 20-frame sliding window of depth data to predict steering and throttle commands. By avoiding 3D convolutions and recurrent layers, the 23k-parameter model achieves 30 ms inference latency. Correlation analysis and Grad-CAM validation indicate consistent spatial awareness and obstacle avoidance behavior. TinyNav demonstrates that responsive autonomous control can be deployed directly on highly constrained edge devices, reducing reliance on external compute resources.
Authors: Yining Qian, Pengjie Wang, Yixiao Li, An-Yang Lu, Cheng Tan, Shuang Li, Lijun Liu
Abstract: Predicting drug-target affinity is fundamental to virtual screening and lead optimization. However, existing deep models often suffer from representation collapse in stringent cold-start regimes, where the scarcity of labels and domain shifts prevent the learning of transferable pharmacophores and binding motifs. In this paper, we propose Co-Diffusion, a novel affinity-aware framework that redefines DTA prediction as a constrained latent denoising process to enhance generalization. Co-Diffusion employs a two-stage paradigm: Stage I establishes an affinity-steered latent manifold by aligning drug and target embeddings under an explicit supervised objective, ensuring that the latent space reflects the intrinsic binding landscape. Stage II introduces modality-specific latent diffusion as a stochastic perturb-and-denoise regularizer, forcing the model to recover consistent affinity semantics from noisy structural representations. This approach effectively mitigates the reconstruction-regression conflict common in generative DTA models. Theoretically, we show that Co-Diffusion maximizes a variational lower bound on the joint likelihood of drug structures, protein sequences, and binding strength. Extensive experiments across multiple benchmarks demonstrate that Co-Diffusion significantly outperforms state-of-the-art baselines, particularly yielding superior zero-shot generalization on unseen molecular scaffolds and novel protein families-paving a robust path for in silico drug prioritization in unexplored chemical spaces.
Authors: ZeYu Li, FengLei Fan, TieYong Zeng
Abstract: This work addresses two fundamental limitations in neural network approximation theory. We demonstrate that a three-dimensional network architecture enables a significantly more efficient representation of sawtooth functions, which serves as the cornerstone in the approximation of analytic and $L^p$ functions. First, we establish substantially improved exponential approximation rates for several important classes of analytic functions and offer a parameter-efficient network design. Second, for the first time, we derive a quantitative and non-asymptotic approximation of high orders for general $L^p$ functions. Our techniques advance the theoretical understanding of the neural network approximation in fundamental function spaces and offer a theoretically grounded pathway for designing more parameter-efficient networks.
Authors: Vladimir Vovk, Ruodu Wang
Abstract: This note extends conformal e-prediction to cover the case where there is observed confounding between the random object $X$ and its label $Y$. We consider both the case where the observed data is IID and a case where some dependence between observations is permitted.
Authors: William Kengne, Modou Wade
Abstract: This paper considers nonparametric regression from strongly mixing observations. The proposed approach is based on deep neural networks with minimum error entropy (MEE) principle. We study two estimators: the non-penalized deep neural network (NPDNN) and the sparse-penalized deep neural network (SPDNN) predictors. Upper bounds of the expected excess risk are established for both estimators over the classes of H\"older and composition H\"older functions. For the models with Gaussian error, the rates of the upper bound obtained match (up to a logarithmic factor) with the lower bounds established in \cite{schmidt2020nonparametric}, showing that both the MEE-based NPDNN and SPDNN estimators from strongly mixing data can achieve the minimax optimal convergence rate.
Authors: Minsak Nanang, Adrian Hilton, Armin Mustafa
Abstract: Audiovisual (AV) archives in museums and galleries are growing rapidly, but much of this material remains effectively locked away because it lacks consistent, searchable metadata. Existing method for archiving requires extensive manual effort. We address this by automating the most labour intensive part of the workflow: catalogue style metadata curation for in gallery video, grounded in an existing collection database. Concretely, we propose catalogue-grounded multimodal attribution for museum AV content using an open, locally deployable video language model. We design a multi pass pipeline that (i) summarises artworks in a video, (ii) generates catalogue style descriptions and genre labels, and (iii) attempts to attribute title and artist via conservative similarity matching to the structured catalogue. Early deployments on a painting catalogue suggest that this framework can improve AV archive discoverability while respecting resource constraints, data sovereignty, and emerging regulation, offering a transferable template for application-driven machine learning in other high-stakes domains.
Authors: David Shih
Abstract: We present a new self-supervised machine learning approach for symbolic simplification of complex mathematical expressions. Training data is generated by scrambling simple expressions and recording the inverse operations, creating oracle trajectories that provide both goal states and explicit paths to reach them. A permutation-equivariant, transformer-based policy network is then trained on this data step-wise to predict the oracle action given the input expression. We demonstrate this approach on two problems in high-energy physics: dilogarithm reduction and spinor-helicity scattering amplitude simplification. In both cases, our trained policy network achieves near perfect solve rates across a wide range of difficulty levels, substantially outperforming prior approaches based on reinforcement learning and end-to-end regression. When combined with contrastive grouping and beam search, our model achieves a 100\% full simplification rate on a representative selection of 5-point gluon tree-level amplitudes in Yang-Mills theory, including expressions with over 200 initial terms.
Authors: Yuanda Xu, Hejian Sang, Zhengze Zhou, Ran He, Zhipeng Wang
Abstract: Standard LLM distillation wastes compute on two fronts: problems the student has already mastered (near-zero gradients) and problems far beyond its reach (incoherent gradients that erode existing capabilities). We show that this waste is not merely intuitive but structurally inevitable: the gradient signal-to-noise ratio in distillation provably vanishes at both pass-rate extremes. This theoretical observation leads to Paced, a framework that concentrates distillation on the zone of proximal development -- the frontier of a student model's competence -- via a principled pass-rate weight $w(p) = p^\alpha(1 - p)^\beta$ derived from the boundary-vanishing structure of distillation gradients. Key results: (1) Theory: We prove that the Beta kernel $w(p) = p^\alpha(1-p)^\beta$ is a leading-order weight family arising from the SNR structure of distillation, and that it is minimax-robust -- under bounded multiplicative misspecification, worst-case efficiency loss is only $O(\delta^2)$. (2)Distillation: On distillation from a larger teacher to a smaller student model with forward KL, Paced achieves significant gain over the base model, while keeping benchmark forgetting at a low level. (3)Self-distillation: On instruction-tuned models with reverse KL, gains are exceeding baselines as well. (4)Two-stage synergy: A forward-KL-then-reverse-KL schedule yields the strongest results in our setting, reaching substantial improvements on standard reasoning benchmarks -- supporting a mode-coverage-then-consolidation interpretation of the distillation process. All configurations require only student rollouts to estimate pass rates, need no architectural changes, and are compatible with any KL direction.
Authors: Massimiliano Altieri, Ronan Hamon, Roberto Corizzo, Michelangelo Ceci, Ignacio Sanchez
Abstract: Network intrusion detection systems play a crucial role in the security strategy employed by organisations to detect and prevent cyberattacks. Such systems usually combine pattern detection signatures with anomaly detection techniques powered by machine learning methods. However, the commonly proposed machine learning methods present drawbacks such as over-reliance on labeled data and limited generalization capabilities. To address these issues, embedding-based methods have been introduced to learn representations from network data, such as DNS traffic, mainly due to its large availability, that generalise effectively to many downstream tasks. However, current approaches do not properly consider contextual information among DNS queries. In this paper, we tackle this issue by proposing DNS-GT, a novel Transformer-based model that learns embeddings for domain names from sequences of DNS queries. The model is first pre-trained in a self-supervised fashion in order to learn the general behavior of DNS activity. Then, it can be finetuned on specific downstream tasks, exploiting interactions with other relevant queries in a given sequence. Our experiments with real-world DNS data showcase the ability of our method to learn effective domain name representations. A quantitative evaluation on domain name classification and botnet detection tasks shows that our approach achieves better results compared to relevant baselines, creating opportunities for further exploration of large-scale language models for intrusion detection systems. Our code is available at: https://github.com/m-altieri/DNS-GT.
Authors: Maximilian Wendlinger, Daniel Kowatsch, Konstantin B\"ottinger, Philip Sperl
Abstract: Large Language Models (LLMs) show remarkable capabilities in understanding natural language and generating complex code. However, as practitioners adopt CodeLLMs for increasingly critical development tasks, research reveals that these models frequently generate functionally correct yet insecure code, posing significant security risks. While multiple approaches have been proposed to improve security in AI-based code generation, combined benchmarks show these methods remain insufficient for practical use, achieving only limited improvements in both functional correctness and security. This stems from a fundamental gap in understanding the internal mechanisms of code generation and the root causes of security vulnerabilities, forcing researchers to rely on heuristics and empirical observations. In this work, we investigate the internal representation of security concepts in CodeLLMs, revealing that models are often aware of vulnerabilities as they generate insecure code. Through systematic evaluation, we demonstrate that CodeLLMs can distinguish between security subconcepts, enabling a more fine-grained analysis than prior black-box approaches. Leveraging these insights, we propose Secure Concept Steering for CodeLLMs (SCS-Code). During token generation, SCS-Code steers LLMs' internal representations toward secure and functional code output, enabling a lightweight and modular mechanism that can be integrated into existing code models. Our approach achieves superior performance compared to state-of-the-art methods across multiple secure coding benchmarks.
Authors: Linus Folkerts, Will Payne, Simon Inman, Philippos Giavridis, Joe Skinner, Sam Deverett, James Aung, Ekin Zorer, Michael Schmatz, Mahmoud Ghanem, John Wilkinson, Alan Steer, Vy Hong, Jessica Wang
Abstract: We evaluate the autonomous cyber-attack capabilities of frontier AI models on two purpose-built cyber ranges-a 32-step corporate network attack and a 7-step industrial control system attack-that require chaining heterogeneous capabilities across extended action sequences. By comparing seven models released over an eighteen-month period (August 2024 to February 2026) at varying inference-time compute budgets, we observe two capability trends. First, model performance scales log-linearly with inference-time compute, with no observed plateau-increasing from 10M to 100M tokens yields gains of up to 59%, requiring no specific technical sophistication from the operator. Second, each successive model generation outperforms its predecessor at fixed token budgets: on the corporate network range, average steps completed at 10M tokens rose from 1.7 (GPT-4o, August 2024) to 9.8 (Opus 4.6, February 2026). The best single run completed 22 of 32 steps, corresponding to roughly 6 of the estimated 14 hours a human expert would need. On the industrial control system range, performance remains limited, though the most recent models are the first to reliably complete steps, averaging 1.2-1.4 of 7 (max 3).
Authors: Mingmeng Geng, Amr Mohamed, Guokan Shang, Michalis Vazirgiannis, Thierry Poibeau
Abstract: The widespread use of large language models (LLMs) raises an important question: how do texts evolve when they are repeatedly processed by LLMs? In this paper, we define this iterative inference process as Markovian generation chains, where each step takes a specific prompt template and the previous output as input, without including any prior memory. In iterative rephrasing and round-trip translation experiments, the output either converges to a small recurrent set or continues to produce novel sentences over a finite horizon. Through sentence-level Markov chain modeling and analysis of simulated data, we show that iterative process can either increase or reduce sentence diversity depending on factors such as the temperature parameter and the initial input sentence. These results offer valuable insights into the dynamics of iterative LLM inference and their implications for multi-agent LLM systems.
Authors: Elizabeth Cucuzzella, Rafael Izbicki, Ann B. Lee
Abstract: Forecast systems in science and technology are increasingly moving beyond point prediction toward methods that produce full predictive distributions of future outcomes y, conditional on high-dimensional and complex sequences of inputs x. However, even when forecast systems provide a full predictive distribution, the result is rarely calibrated with respect to all x and y. The estimated density can be especially unreliable in low-frequency or out-of-distribution regimes, where accurate uncertainty quantification and a means for human experts to verify results are most needed to establish trust in models. In this paper, we take an initial predictive distribution as given and treat it as a useful but potentially misspecified base model. WE then introduce diagnostic transport maps, covariate-dependent probability-to-probability maps that quantify how the base model's probabilities should be adjusted to better match the true conditional distribution of calibration data. At deployment, these maps provide the user with real-time local diagnostics that reveal where the model fails and how it fails (including bias, dispersion, skewness, and tail errors), while also producing a recalibrated predictive distribution through a simple composition with the base model. We apply diagnostic transport maps to short-term tropical cyclone intensity forecasting and show that an easy-to-fit parametric version identifies evolutionary modes associated with local miscalibration and improves the predictive performance for rare events, including 24-hour rapid intensity change, as compared to the operational forecasts of the National Hurricane Center.
Authors: Joshua Jansen van V\"uren, Devendra Singh Parihar, Daphne Naidoo, Kimsey Zajac, Willy Ssengooba, Grant Theron, Thomas Niesler
Abstract: The automatic identification of cough segments in audio through the determination of start and end points is pivotal to building scalable screening tools in health technologies for pulmonary related diseases. We propose the application of two current pre-trained architectures to the task of cough activity detection. A dataset of recordings containing cough from patients symptomatic for tuberculosis (TB) who self-present at community-level care centres in South Africa and Uganda is employed. When automatic start and end points are determined using XLS-R, an average precision of 0.96 and an area under the receiver-operating characteristic of 0.99 are achieved for the test set. We show that best average precision is achieved by utilising only the first three layers of the network, which has the dual benefits of reduced computational and memory requirements, pivotal for smartphone-based applications. This XLS-R configuration is shown to outperform an audio spectrogram transformer (AST) as well as a logistic regression baseline by 9% and 27% absolute in test set average precision respectively. Furthermore, a downstream TB classification model trained using the coughs automatically isolated by XLS-R comfortably outperforms a model trained on the coughs isolated by AST, and is only narrowly outperformed by a classifier trained on the ground truth coughs. We conclude that the application of large pre-trained transformer models is an effective approach to identifying cough end-points and that the integration of such a model into a screening tool is feasible.
Authors: Xiaoan Lang, Fang Liu
Abstract: Evaluating and interpreting latent representations, such as variational autoencoders (VAEs), remains a significant challenge for diverse data types, especially when ground-truth generative factors are unknown. To address this, we propose a general framework -- bfVAE -- that unifies several state-of-the-art disentangled VAE approaches and generates effective latent space disentanglement, especially for tabular data. To assess the effectiveness of a VAE disentanglement technique, we propose two procedures - Feature Variance Heterogeneity via Latent Traversal (FVH-LT) and Dirty Block Sparse Regression in Latent Space (DBSR-LS) for disentanglement assessment, along with the latent space disentanglement index (LSDI) which uses the outputs of FVH-LT and DBSR-LS to summarize the overall effectiveness of a VAE disentanglement method without requiring access to or knowledge of the ground-truth generative factors. To the best of our knowledge, these are the first assessment tools to achieve this. FVH-LT and DBSR-LS also enhance latent space interpretability and provide guidance on more efficient content generation. To ensure robust and consistent disentanglement, we develop a greedy alignment strategy (GAS) that mitigates label switching and aligns latent dimensions across runs to obtain aggregated results. We assess the bfVAE framework and validate FVH-LT, DBSR-LS, and LSDI in extensive experiments on tabular and image data. The results suggest that bfVAE surpasses existing disentangled VAE frameworks in terms of disentanglement quality, robustness, achieving a near-zero false discovery rate for informative latent dimensions, that FVH-LT and DBSR-LS reliably uncover semantically meaningful and domain-relevant latent structures, and that LSDI makes an effective overall quantitative summary on disentanglement effectiveness.
Authors: Andrea Rubbi, Andrea Giuseppe Di Francesco, Mohammad Lotfollahi, Pietro Li\`o
Abstract: The rapid development of generative models for single-cell gene expression data has created an urgent need for standardised evaluation frameworks. Current evaluation practices suffer from inconsistent metric implementations, incomparable hyperparameter choices, and a lack of biologically-grounded metrics. We present Generated Genetic Expression Evaluator (GGE), an open-source Python framework that addresses these challenges by providing a comprehensive suite of distributional metrics with explicit computation space options and biologically-motivated evaluation through differentially expressed gene (DEG)-focused analysis and perturbation-effect correlation, enabling standardized reporting and reproducible benchmarking. Through extensive analysis of the single-cell generative modeling literature, we identify that no standardized evaluation protocol exists. Methods report incomparable metrics computed in different spaces with different hyperparameters. We demonstrate that metric values vary substantially depending on implementation choices, highlighting the critical need for standardization. GGE enables fair comparison across generative approaches and accelerates progress in perturbation response prediction, cellular identity modeling, and counterfactual inference.
Authors: V. S. Maduru, K. B. Nakshatrala
Abstract: Accurate modeling of gas flow through porous media is critical for many technological applications, including reservoir performance prediction, carbon capture and sequestration, and fuel cells and batteries. However, such modeling remains challenging due to strong nonlinear behavior and uncertainty in model parameters. In particular, gas slippage effects described by the Klinkenberg model introduce pressure-dependent permeability, which complicates numerical simulation and obscures deviations from classical Darcy flow behavior. To address these challenges, we present an integrated modeling framework for gas transport in porous media that combines a Klinkenberg-enhanced constitutive relation, Hopf-Cole-transformed mixed-form linear governing equations, a shared-trunk neural network architecture, and a Deep Least-Squares (DeepLS) solver. The Hopf-Cole transformation reformulates the original nonlinear flow equations into an equivalent linear system closely related to the Darcy model, while the mixed formulation, together with a shared-trunk neural architecture, enables simultaneous and accurate prediction of both pressure and velocity fields. A rigorous convergence analysis is performed both theoretically and numerically, establishing the stability and convergence properties of the proposed solver. Importantly, the proposed framework also naturally facilitates inverse modeling of pressure-dependent permeability and slippage parameters from limited or indirect observations, enabling efficient estimation of flow properties that are difficult to measure experimentally. Numerical results demonstrate accurate recovery of flow dynamics and parameters across a wide range of pressure regimes, highlighting the framework's robustness, accuracy, and computational efficiency for gas transport modeling and inversion in tight formations.
Authors: Tong Li, Thiago de Queiroz Casanova, Eric M. Schwartz, Victor Kostyuk, Dehan Kong, Joseph J. Williams
Abstract: Real-world contextual bandit problems with complex reward models are often tackled with iteratively trained models, such as boosting trees. However, it is difficult to directly apply simple and effective exploration strategies--such as Thompson Sampling or UCB--on top of those black-box estimators. Existing approaches rely on sophisticated assumptions or intractable procedures that are hard to verify and implement in practice. In this work, we explore the use of an exploration-free (pure-greedy) action selection strategy, that exploits the randomness inherent in model fitting process as an intrinsic source of exploration. More specifically, we note that the stochasticity in cross-validation based regularization process can naturally induce Thompson Sampling-like exploration. We show that this regularization-induced exploration is theoretically equivalent to Thompson Sampling in the two-armed bandit case and empirically leads to reliable exploration in large-scale business environments compared to benchmark methods such as epsilon-greedy and other state-of-the-art approaches. Overall, our work reveals how regularized estimator training itself can induce effective exploration, offering both theoretical insight and practical guidance for contextual bandit design.
Authors: Anya Fries, Markus Reichstein, David Blei, Jonas Peters
Abstract: Real-world data in health, economics, and environmental sciences are often collected across heterogeneous domains (such as hospitals, regions, or time periods). In such settings, distributional shifts can make standard PCA unreliable, in that, for example, the leading principal components may explain substantially less variance in unseen domains than in the training domains. Existing approaches (such as FairPCA) have proposed to consider worst-case (rather than average) performance across multiple domains. This work develops a unified framework, called wcPCA, applies it to other objectives (resulting in the novel estimators such as norm-minPCA and norm-maxregret, which are better suited for applications with heterogeneous total variance) and analyzes their relationship. We prove that for all objectives, the estimators are worst-case optimal not only over the observed source domains but also over all target domains whose covariance lies in the convex hull of the (possibly normalized) source covariances. We establish consistency and asymptotic worst-case guarantees of empirical estimators. We extend our methodology to matrix completion, another problem that makes use of low-rank approximations, and prove approximate worst-case optimality for inductive matrix completion. Simulations and two real-world applications on ecosystem-atmosphere fluxes demonstrate marked improvements in worst-case performance, with only minor losses in average performance.
Authors: Mohammad Golbabaee, Matteo Cencini, Carolin Pirkl, Marion Menzel, Michela Tosetti, Bjoern Menze
Abstract: Magnetic Resonance Fingerprinting (MRF) and other highly accelerated transient-state parameter mapping techniques enable simultaneous quantification of multiple tissue properties, but often suffer from aliasing artifacts due to compressed sampling. Incorporating spatial image priors can mitigate these artifacts, and deep learning has shown strong potential when large training datasets are available. However, extending this paradigm to MRF-type sequences remains challenging due to the scarcity of quantitative imaging data for training. Can this limitation be overcome by leveraging sources of training data from clinically-routine weighted MRI images? To this end, we introduce MRI2Qmap, a plug-and-play quantitative reconstruction framework that integrates the physical acquisition model with priors learned from deep denoising autoencoders pretrained on large multimodal weighted-MRI datasets. MRI2Qmap demonstrates that spatial-domain structural priors learned from independently acquired datasets of routine weighted-MRI images can be effectively used for quantitative MRI reconstruction. The proposed method is validated on highly accelerated 3D whole-brain MRF data from both in-vivo and simulated acquisitions, achieving competitive or superior performance relative to existing baselines without requiring ground-truth quantitative imaging data for training. By decoupling quantitative reconstruction from the need for ground-truth MRF training data, this framework points toward a scalable paradigm for quantitative MRI that can capitalize on the large and growing repositories of routine clinical MRI.
Authors: Yuxiang Feng, Niall M Mangan, Manu Jayadharan
Abstract: Data-driven discovery of governing equations from time-series data provides a powerful framework for understanding complex biological systems. Library-based approaches that use sparse regression over candidate functions have shown considerable promise, but they face a critical challenge when candidate functions become strongly correlated: numerical ill-conditioning. Poor or restricted sampling, together with particular choices of candidate libraries, can produce strong multicollinearity and numerical instability. In such cases, measurement noise may lead to widely different recovered models, obscuring the true underlying dynamics and hindering accurate system identification. Although sparse regularization promotes parsimonious solutions and can partially mitigate conditioning issues, strong correlations may persist, regularization may bias the recovered models, and the regression problem may remain highly sensitive to small perturbations in the data. We present a systematic analysis of how ill-conditioning affects sparse identification of biological dynamics using benchmark models from systems biology. We show that combinations involving as few as two or three terms can already exhibit strong multicollinearity and extremely large condition numbers. We further show that orthogonal polynomial bases do not consistently resolve ill-conditioning and can perform worse than monomial libraries when the data distribution deviates from the weight function associated with the orthogonal basis. Finally, we demonstrate that when data are sampled from distributions aligned with the appropriate weight functions corresponding to the orthogonal basis, numerical conditioning improves, and orthogonal polynomial bases can yield improved model recovery accuracy across two baseline models.
Authors: Barna Saha, Yinzhan Xu, Christopher Ye, Hantao Yu
Abstract: The transformer has revolutionized modern AI across language, vision, and beyond. It consists of $L$ layers, each running $H$ attention heads in parallel and feeding the combined output to the subsequent layer. In attention, the input consists of $N$ tokens, each a vector of dimension $m$. The attention mechanism involves multiplying three $N \times m$ matrices, applying softmax to an intermediate product. Several recent works have advanced our understanding of the complexity of attention. Known algorithms for transformers compute each attention head independently. This raises a fundamental question that has recurred throughout TCS under the guise of ``direct sum'' problems: can multiple instances of the same problem be solved more efficiently than solving each instance separately? Many answers to this question, both positive and negative, have arisen in fields spanning communication complexity and algorithm design. Thus, we ask whether transformers can be computed more efficiently than $LH$ independent evaluations of attention. In this paper, we resolve this question in the negative, and give the first non-trivial computational lower bounds for multi-head multi-layer transformers. In the small embedding regime ($m = N^{o(1)}$), computing $LH$ attention heads separately takes $LHN^{2 + o(1)}$ time. We establish that this is essentially optimal under SETH. In the large embedding regime ($m = N$), one can compute $LH$ attention heads separately using $LHN^{\omega + o(1)}$ arithmetic operations (plus exponents), where $\omega$ is the matrix multiplication exponent. We establish that this is optimal, by showing that $LHN^{\omega - o(1)}$ arithmetic operations are necessary when $\omega > 2$. Our lower bound in the large embedding regime relies on a novel application of the Baur-Strassen theorem, a powerful algorithmic tool underpinning the famous backpropagation algorithm.
Authors: Arun Vignesh Malarkkan, Manan Roy Choudhury, Guangwei Zhang, Vivek Gupta, Qingyun Wang, Yanjie Fu, Denghui Zhang
Abstract: Large language models (LLMs) are increasingly applied to financial analysis, yet their ability to audit structured financial statements under explicit accounting principles remains poorly explored. Existing benchmarks primarily evaluate question answering, numerical reasoning, or anomaly detection on synthetically corrupted data, making it unclear whether models can reliably verify or localize rule compliance on correct financial statements. We introduce FinRule-Bench, a benchmark for evaluating diagnostic completeness in rule-based financial reasoning over real-world financial tables. FinRule-Bench pairs ground-truth financial statements with explicit, human-curated accounting principles and spans four canonical statement types: Balance Sheets, Cash Flow Statements, Income Statements, and Statements of Equity. The benchmark defines three auditing tasks that require progressively stronger reasoning capabilities: (i) rule verification, which tests compliance with a single principle; (ii) rule identification, which requires selecting the violated principle from a provided rule set; and (iii) joint rule diagnosis, which requires detecting and localizing multiple simultaneous violations at the record level. We evaluate LLMs under zero-shot and few-shot prompting, and introduce a causal-counterfactual reasoning protocol that enforces consistency between decisions, explanations, and counterfactual judgments. Across tasks and statement types, we find that while models perform well on isolated rule verification, performance degrades sharply for rule discrimination and multi-violation diagnosis. FinRule-Bench provides a principled and reproducible testbed for studying rule-governed reasoning, diagnostic coverage, and failure modes of LLMs in high-stakes financial analysis.
Authors: Stephen Salerno, Zhenke Wu, Tyler McCormick
Abstract: When outcome data are expensive or onerous to collect, scientists increasingly substitute predictions from machine learning and AI models for unlabeled cases, a process which has consequences for downstream statistical inference. While recent methods provide valid uncertainty quantification under independent sampling, real-world applications involve missing at random (MAR) labeling and spatial dependence. For inference in this setting, we propose a doubly robust estimator with cross-fit nuisances. We show that cross-fitting induces fold-level correlation that distorts spatial variance estimators, producing unstable or overly conservative confidence intervals. To address this, we propose a jackknife spatial heteroscedasticity and autocorrelation consistent (HAC) variance correction that separates spatial dependence from fold-induced noise. Under standard identification and dependence conditions, the resulting intervals are asymptotically valid. Simulations and benchmark datasets show substantial improvement in finite-sample calibration, particularly under MAR labeling and clustered sampling.
Authors: Hillary Mutisya, John Mugane
Abstract: We investigate continued pretraining (CPT) for adapting wav2vec2-bert-2.0 to Swahili automatic speech recognition (ASR). Our approach combines unlabeled audio with limited labeled data through pseudo-labeled CPT followed by supervised finetuning. With 20,000 labeled samples, we achieve 3.24% WER on Common Voice Swahili-an 82% relative improvement over the baseline. This result surpasses the best previously reported academic system (8.3% WER from XLS-R) by 61% relative improvement. We provide concrete data requirements and a replicable methodology applicable to other low-resource languages.
Authors: Christopher Altman
Abstract: Autonomous agents, especially delegated systems with memory, persistent context, and multi-step planning, pose a measurement problem not present in stateless models: an agent that preserves continued operation as a terminal objective and one that does so merely instrumentally can produce observationally similar trajectories. External behavioral monitoring cannot reliably distinguish between them. We introduce the Unified Continuation-Interest Protocol (UCIP), a multi-criterion detection framework that moves this distinction from behavior to the latent structure of agent trajectories. UCIP encodes trajectories with a Quantum Boltzmann Machine (QBM), a classical algorithm based on the density-matrix formalism of quantum statistical mechanics, and measures the von Neumann entropy of the reduced density matrix induced by a bipartition of hidden units. We test whether agents with terminal continuation objectives (Type A) produce latent states with higher entanglement entropy than agents whose continuation is merely instrumental (Type B). Higher entanglement reflects stronger cross-partition statistical coupling. On gridworld agents with known ground-truth objectives, UCIP achieves 100% detection accuracy and 1.0 AUC-ROC on held-out non-adversarial evaluation under the frozen Phase I gate. The entanglement gap between Type A and Type B agents is Delta = 0.381 (p < 0.001, permutation test). Pearson r = 0.934 across an 11-point interpolation sweep indicates that, within this synthetic family, UCIP tracks graded changes in continuation weighting rather than merely a binary label. Among the tested models, only the QBM achieves positive Delta. All computations are classical; "quantum" refers only to the mathematical formalism. UCIP does not detect consciousness or subjective experience; it detects statistical structure in latent representations that correlates with known objectives.
Authors: Kevin H. Guo, Chao Yan, Avinash Baidya, Katherine Brown, Xiang Gao, Juming Xiong, Zhijun Yin, Bradley A. Malin
Abstract: Patients and clinicians are increasingly using chatbots powered by large language models (LLMs) for healthcare inquiries. While state-of-the-art LLMs exhibit high performance on static diagnostic reasoning benchmarks, their efficacy across multi-turn conversations, which better reflect real-world usage, has been understudied. In this paper, we evaluate 17 LLMs across three clinical datasets to investigate how partitioning the decision-space into multiple simpler turns of conversation influences their diagnostic reasoning. Specifically, we develop a "stick-or-switch" evaluation framework to measure model conviction (i.e., defending a correct diagnosis or safe abstention against incorrect suggestions) and flexibility (i.e., recognizing a correct suggestion when it is introduced) across conversations. Our experiments reveal the conversation tax, where multi-turn interactions consistently degrade performance when compared to single-shot baselines. Notably, models frequently abandon initial correct diagnoses and safe abstentions to align with incorrect user suggestions. Additionally, several models exhibit blind switching, failing to distinguish between signal and incorrect suggestions.
Authors: Christopher Agia
Abstract: Recent advances in learning-based robot manipulation have produced policies with remarkable capabilities. Yet, reliability at deployment remains a fundamental barrier to real-world use, where distribution shift, compounding errors, and complex task dependencies collectively undermine system performance. This dissertation investigates how the reliability of learned robot policies can be improved at deployment time through mechanisms that operate around them. We develop three complementary classes of deployment-time mechanisms. First, we introduce runtime monitoring methods that detect impending failures by identifying inconsistencies in closed-loop policy behavior and deviations in task progress, without requiring failure data or task-specific supervision. Second, we propose a data-centric framework for policy interpretability that traces deployment-time successes and failures to influential training demonstrations using influence functions, enabling principled diagnosis and dataset curation. Third, we address reliable long-horizon task execution by formulating policy coordination as the problem of estimating and maximizing the success probability of behavior sequences, and we extend this formulation to open-ended, language-specified tasks through feasibility-aware task planning. By centering on core challenges of deployment, these contributions advance practical foundations for the reliable, real-world use of learned robot policies. Continued progress on these foundations will be essential for enabling trustworthy and scalable robot autonomy in the future.
Authors: Fatemeh Naeinian, Ali Hamza, Haoran Zhu, Anna Choromanska
Abstract: End-to-end autonomous driving models are typically trained on multi-city datasets using supervised ImageNet-pretrained backbones, yet their ability to generalize to unseen cities remains largely unexamined. When training and evaluation data are geographically mixed, models may implicitly rely on city-specific cues, masking failure modes that would occur under real domain shifts when generalizing to new locations. In this work we investigate zero-shot cross-city generalization in end-to-end trajectory planning and ask whether self-supervised visual representations improve transfer across cities. We conduct a comprehensive study by integrating self-supervised backbones (I-JEPA, DINOv2, and MAE) into planning frameworks. We evaluate performance under strict geographic splits on nuScenes in the open-loop setting and on NAVSIM in the closed-loop evaluation protocol. Our experiments reveal a substantial generalization gap when transferring models relying on traditional supervised backbones across cities with different road topologies and driving conventions, particularly when transferring from right-side to left-side driving environments. Self-supervised representation learning reduces this gap. In open-loop evaluation, a supervised backbone exhibits severe inflation when transferring from Boston to Singapore (L2 displacement ratio 9.77x, collision ratio 19.43x), whereas domain-specific self-supervised pretraining reduces this to 1.20x and 0.75x respectively. In closed-loop evaluation, self-supervised pretraining improves PDMS by up to 4 percent for all single-city training cities. These results show that representation learning strongly influences the robustness of cross-city planning and establish zero-shot geographic transfer as a necessary test for evaluating end-to-end autonomous driving systems.
Authors: Didier Sornette, Yishan Luo, Sandro Claudio Lera
Abstract: Quantifying influence in networks is important across science, economics, and public health, yet widely used centrality measures remain limited: they rely on static representations, heuristic network constructions, and purely endogenous notions of importance, while offering little semantic connection to observable activity. We introduce HawkesRank, a dynamic framework grounded in multivariate Hawkes point processes that models exogenous drivers (intrinsic contributions) and endogenous amplification (self- and cross-excitation). This yields a principled, empirically calibrated, and adaptive importance measure. Classical indices such as Katz centrality and PageRank emerge as mean-field limits of the framework, clarifying both their validity and their limitations. Unlike static averages, HawkesRank measures importance through instantaneous event intensities, enabling prediction, transparent endo-exo decomposition, and adaptability to shocks. Using both simulations and empirical analysis of emotion dynamics in online communication platforms, we show that HawkesRank closely tracks system activity and consistently outperforms static centrality metrics.
Authors: Rambod Azimi, Yuri Grinberg, Dan-Xia Xu, Odile Liboiron-Ladouceur
Abstract: Silicon photonic devices often exhibit fabrication-induced variations such as over-etching, underetching, and corner rounding, which can significantly alter device performance. These variations are non-uniform and are influenced by feature size and shape. Accurate digital twins are therefore needed to predict the range of possible fabricated outcomes for a given design. In this paper, we introduce Gen-Fab, a conditional generative adversarial network (cGAN) based on Pix2Pix to predict and model uncertainty in photonic fabrication outcomes. The proposed method takes a design layout (in GDS format) as input and produces diverse high-resolution predictions similar to scanning electron microscope (SEM) images of fabricated devices, capturing the range of process variations at the nanometer scale. To enable one-to-many mapping, we inject a latent noise vector at the model bottleneck. We compare Gen-Fab against three baselines: (1) a deterministic U-Net predictor, (2) an inference-time Monte Carlo Dropout U-Net, and (3) an ensemble of varied U-Nets. Evaluations on an out-of-distribution dataset of fabricated photonic test structures demonstrate that Gen-Fab outperforms all baselines in both accuracy and uncertainty modeling. An additional distribution shift analysis further confirms its strong generalization to unseen fabrication geometries. Gen-Fab achieves the highest intersection-over-union (IoU) score of 89.8%, outperforming the deterministic U-Net (85.3%), the MC-Dropout U-Net (83.4%), and varying U-Nets (85.8%). It also better aligns with the distribution of real fabrication outcomes, achieving lower Kullback-Leibler divergence and Wasserstein distance.
Authors: Yasuhiro Yoshida, Noriyoshi Sukegawa, Jiro Iwanaga
Abstract: We study the problem of estimating multiple discrete unimodal distributions, motivated by search behavior analysis on a real-world platform. To incorporate prior knowledge of precedence relations among distributions, we impose stochastic order constraints and formulate the estimation task as a mixed-integer convex quadratic optimization problem. Experiments on both synthetic and real datasets show that the proposed method reduces the Jensen-Shannon divergence by 2.2% on average (up to 6.3%) when the sample size is small, while performing comparably to existing methods when sufficient data are available.
Authors: Mayank Saini Arit Kumar Bishwas
Abstract: We present an agentic AI framework for autonomous multimodal query processing that coordinates specialized tools across text, image, audio, video, and document modalities. A central Supervisor dynamically decomposes user queries, delegates subtasks to modality-appropriate tools (e.g., object detection, OCR, speech transcription), and synthesizes results through adaptive routing strategies rather than predetermined decision trees. For text-only queries, the framework uses learned routing via RouteLLM, while non-text paths use SLM-assisted modality decomposition. Evaluated on 2,847 queries across 15 task categories, our framework achieves 72% reduction in time-to-accurate-answer, 85% reduction in conversational rework, and 67% cost reduction compared to the matched hierarchical baseline while maintaining accuracy parity. These results demonstrate that intelligent centralized orchestration fundamentally improves multimodal AI deployment economics.
Authors: Jiin Im, Sisung Liu, Je Hyeong Hong
Abstract: Semantic correspondence is essential for handling diverse in-the-wild images lacking explicit correspondence annotations. While recent 2D foundation models offer powerful features, adapting them for unsupervised learning via nearest-neighbor pseudo-labels has key limitations: it operates locally, ignoring structural relationships, and consequently its reliance on 2D appearance fails to resolve geometric ambiguities arising from symmetries or repetitive features. In this work, we address this by reformulating pseudo-label generation as a Fused Gromov-Wasserstein (FGW) problem, which jointly optimizes inter-feature similarity and intra-structural consistency. Our framework, Shape-of-You (SoY), leverages a 3D foundation model to define this intra-structure in the geometric space, resolving abovementioned ambiguity. However, since FGW is a computationally prohibitive quadratic problem, we approximate it through anchor-based linearization. The resulting probabilistic transport plan provides a structurally consistent but noisy supervisory signal. Thus, we introduce a soft-target loss dynamically blending guidance from this plan with network predictions to build a learning framework robust to this noise. SoY achieves state-of-the-art performance on SPair-71k and AP-10k datasets, establishing a new benchmark in semantic correspondence without explicit geometric annotations. Code is available at Shape-of-You.
Authors: Suvendu Sekhar Mohanty
Abstract: We propose a novel causal prosody mediation framework for expressive text-to-speech (TTS) synthesis. Our approach augments the FastSpeech2 architecture with explicit emotion conditioning and introduces counterfactual training objectives to disentangle emotional prosody from linguistic content. By formulating a structural causal model of how text (content), emotion, and speaker jointly influence prosody (duration, pitch, energy) and ultimately the speech waveform, we derive two complementary loss terms: an Indirect Path Constraint (IPC) to enforce that emotion affects speech only through prosody, and a Counterfactual Prosody Constraint (CPC) to encourage distinct prosody patterns for different emotions. The resulting model is trained on multi-speaker emotional corpora (LibriTTS, EmoV-DB, VCTK) with a combined objective that includes standard spectrogram reconstruction and variance prediction losses alongside our causal losses. In evaluations on expressive speech synthesis, our method achieves significantly improved prosody manipulation and emotion rendering, with higher mean opinion scores (MOS) and emotion accuracy than baseline FastSpeech2 variants. We also observe better intelligibility (low WER) and speaker consistency when transferring emotions across speakers. Extensive ablations confirm that the causal objectives successfully separate prosody attribution, yielding an interpretable model that allows controlled counterfactual prosody editing (e.g. "same utterance, different emotion") without compromising naturalness. We discuss the implications for identifiability in prosody modeling and outline limitations such as the assumption that emotion effects are fully captured by pitch, duration, and energy. Our work demonstrates how integrating causal learning principles into TTS can improve controllability and expressiveness in generated speech.
Authors: Mustafa Cavus
Abstract: Many machine learning tasks admit multiple models that perform almost equally well, a phenomenon known as predictive multiplicity. A fundamental source of this multiplicity is observational multiplicity, which arises from the stochastic nature of label collection: observed training labels represent only a single realization of the underlying ground-truth probabilities. While theoretical frameworks for observational multiplicity have been established for logistic regression, their implications for non-smooth, partition-based models like decision trees remain underexplored. In this paper, we introduce two complementary notions of observational multiplicity for decision tree classifiers: leaf regret and structural regret. Leaf regret quantifies the intrinsic variability of predictions within a fixed leaf due to finite-sample noise, while structural regret captures variability induced by the instability of the learned tree structure itself. We provide a formal decomposition of observational multiplicity into these two components and establish statistical guarantees. Our experimental evaluation across diverse credit risk scoring datasets confirms the near-perfect alignment between our theoretical decomposition and the empirically observed variance. Notably, we find that structural regret is the primary driver of observational multiplicity, accounting for over 15 times the variability of leaf regret in some datasets. Furthermore, we demonstrate that utilizing these regret measures as an abstention mechanism in selective prediction can effectively identify arbitrary regions and improve model safety, elevating recall from 92% to 100% on the most stable sub-populations. These results establish a rigorous framework for quantifying observational multiplicity, aligning with recent advances in algorithmic safety and interpretability.
Authors: Ammar Kheder, Helmi Toropainen, Wenqing Peng, Samuel Ant\~ao, Zhi-Song Liu, Michael Boy
Abstract: Vision Transformers have achieved remarkable success in spatio-temporal prediction, but their scalability remains limited for ultra-high-resolution, continent-scale domains required in real-world environmental monitoring. A single European air-quality map at 1 km resolution comprises 29 million pixels, far beyond the limits of naive self-attention. We introduce CRAN-PM, a dual-branch Vision Transformer that leverages cross-resolution attention to efficiently fuse global meteorological data (25 km) with local high-resolution PM2.5 at the current time (1 km). Instead of including physically driven factors like temperature and topography as input, we further introduce elevation-aware self-attention and wind-guided cross-attention to force the network to learn physically consistent feature representations for PM2.5 forecasting. CRAN-PM is fully trainable and memory-efficient, generating the complete 29-million-pixel European map in 1.8 seconds on a single GPU. Evaluated on daily PM2.5 forecasting throughout Europe in 2022 (362 days, 2,971 European Environment Agency (EEA) stations), it reduces RMSE by 4.7% at T+1 and 10.7% at T+3 compared to the best single-scale baseline, while reducing bias in complex terrain by 36%.
Authors: David Baumgartner, Helge Langseth, Heri Ramampiaro
Abstract: Real-world multivariate time series, particularly in critical infrastructure such as electrical power grids, are often corrupted by noise and anomalies that degrade the performance of downstream tasks. Standard data cleaning approaches often rely on disjoint strategies, which involve detecting errors with one model and imputing them with another. Such approaches can fail to capture the full joint distribution of the data and ignore prediction uncertainty. This work introduces Conditional Imputation and Noisy Data Integrity (CINDI), an unsupervised probabilistic framework designed to restore data integrity in complex time series. Unlike fragmented approaches, CINDI unifies anomaly detection and imputation into a single end-to-end system built on conditional normalizing flows. By modeling the exact conditional likelihood of the data, the framework identifies low-probability segments and iteratively samples statistically consistent replacements. This allows CINDI to efficiently reuse learned information while preserving the underlying physical and statistical properties of the system. We evaluate the framework using real-world grid loss data from a Norwegian power distribution operator, though the methodology is designed to generalize to any multivariate time series domain. The results demonstrate that CINDI yields robust performance compared to competitive baselines, offering a scalable solution for maintaining reliability in noisy environments.
Authors: David Baumgartner, Eliezer de Souza da Silva, I\~nigo Urteaga
Abstract: Deep generative models for anomaly detection in multivariate time-series are typically trained by maximizing data likelihood. However, likelihood in observation space measures marginal density rather than conformity to structured temporal dynamics, and therefore can assign high probability to anomalous or out-of-distribution samples. We address this structural limitation by relocating the notion of anomaly to a prescribed latent space. We introduce explicit inductive biases in conditional normalizing flows, modeling time-series observations within a discrete-time state-space framework that constrains latent representations to evolve according to prescribed temporal dynamics. Under this formulation, expected behavior corresponds to compliance with a specified distribution over latent trajectories, while anomalies are defined as violations of these dynamics. Anomaly detection is consequently reduced to a statistically grounded compliance test, such that observations are mapped to latent space and evaluated via goodness-of-fit tests against the prescribed latent evolution. This yields a principled decision rule that remains effective even in regions of high observation likelihood. Experiments on synthetic and real-world time-series demonstrate reliable detection of anomalies in frequency, amplitude, and observation noise, while providing interpretable diagnostics of model compliance.
Authors: Xiaofu Jin, Yunpeng Bai, Antti Oulasvirta
Abstract: Users often struggle to locate an item within an information architecture, particularly when links are ambiguous or deeply nested in hierarchies. Information scent has been used to explain why users select incorrect links, but this concept assumes that users see all available links before deciding. In practice, users frequently select a link too quickly, overlook relevant cues, and then rely on backtracking when errors occur. We extend the concept of information scent by framing navigation as a sequential decision-making problem under memory constraints. Specifically, we assume that users do not scan entire pages but instead inspect strategically, looking "just enough" to find the target given their time budget. To choose which item to inspect next, they consider both local (this page) and global (site) scent; however, both are constrained by memory. Trying to avoid wasting time, they occasionally choose the wrong links without inspecting everything on a page. Comparisons with empirical data show that our model replicates key navigation behaviors: premature selections, wrong turns, and recovery from backtracking. We conclude that trial-and-error behavior is well explained by information scent when accounting for the sequential and bounded characteristics of the navigation problem.
Authors: Stefan Maria Ailuro (INSAIT, Sofia University "St. Kliment Ohridski"), Mario Markov (INSAIT, Sofia University "St. Kliment Ohridski"), Mohammad Mahdi (INSAIT, Sofia University "St. Kliment Ohridski"), Delyan Boychev (INSAIT, Sofia University "St. Kliment Ohridski"), Luc Van Gool (INSAIT, Sofia University "St. Kliment Ohridski"), Danda Pani Paudel (INSAIT, Sofia University "St. Kliment Ohridski")
Abstract: Vision-Language Models (VLMs) adapted to remote sensing rely heavily on domain-specific image-text supervision, yet high-quality annotations for satellite and aerial imagery remain scarce and expensive to produce. Prevailing pseudo-labeling pipelines address this gap by distilling knowledge from large frontier models, but this dependence on large teachers is costly, limits scalability, and caps achievable performance at the ceiling of the teacher. We propose OSMDA: a self-contained domain adaptation framework that eliminates this dependency. Our key insight is that a capable base VLM can serve as its own annotation engine: by pairing aerial images with rendered OpenStreetMap (OSM) tiles, we leverage optical character recognition and chart comprehension capabilities of the model to generate captions enriched by OSM's vast auxiliary metadata. The model is then fine-tuned on the resulting corpus with satellite imagery alone, yielding OSMDA-VLM, a domain-adapted VLM that requires no manual labeling and no stronger external model. We conduct exhaustive evaluations spanning 10 benchmarks across image-text-to-text tasks and comparing against 9 competitive baselines. When equally mixed with real data, our method achieves state-of-the-art results, while being substantially cheaper to train than teacher-dependent alternatives. These results suggest that, given a strong foundation model, alignment with crowd-sourced geographic data is a practical and scalable path towards remote sensing domain adaptation. Dataset and model weights will be made publicly available.
Authors: Sayed Pouria Talebi, Clive Cheong Took
Abstract: Numerous attempts have been made to replicate the success of complex-valued algebra in engineering and science to other hypercomplex domains such as quaternions, tessarines, biquaternions, and octonions. Perhaps, none have matched the success of quaternions. The most useful feature of quaternions lies in their ability to model three-dimensional rotations which, in turn, have found various industrial applications such as in aeronautics and computergraphics. Recently, we have witnessed a renaissance of quaternions due to the rise of machine learning. To equip the reader to contribute to this emerging research area, this chapter lays down the foundation for: - augmented statistics for modelling quaternion-valued random processes, - widely linear models to exploit such advanced statistics, - quaternion calculus and algebra for algorithmic derivations, - mean square estimation for practical considerations. For ease of exposure, several examples are offered to facilitate the learning, understanding, and(hopefully) the adoption of this multidimensional domain.
Authors: Chantal Pellegrini, Adrian Delchev, Ege \"Ozsoy, Nassir Navab, Matthias Keicher
Abstract: Structured radiology reporting promises faster, more consistent communication than free text, but automation remains difficult as models must make many fine-grained, discrete decisions about rare findings and attributes from limited structured supervision. In contrast, free-text reports are produced at scale in routine care and implicitly encode fine-grained, image-linked information through detailed descriptions. To leverage this unstructured knowledge, we propose ProtoSR, an approach for injecting free-text information into structured report population. First, we introduce an automatic extraction pipeline that uses an instruction-tuned LLM to mine 80k+ MIMIC-CXR studies and build a multimodal knowledge base aligned with a structured reporting template, representing each answer option with a visual prototype. Using this knowledge base, ProtoSR is trained to retrieve prototypes relevant for the current image-question pair and augment the model predictions through a prototype-conditioned residual, providing a data-driven second opinion that selectively corrects predictions. On the Rad-ReStruct benchmark, ProtoSR achieves state-of-the-art results, with the largest improvements on detailed attribute questions, demonstrating the value of integrating free-text derived signal for fine-grained image understanding.
Authors: Yuliang Chen, Arvind Pillai, Yu Yvonne Wu, Tess Z. Griffin, Lisa Marsch, Michael V. Heinz, Nicholas C. Jacobson, Andrew Campbell
Abstract: Modern sensing systems generate large volumes of unlabeled multivariate time-series data. This abundance of unlabeled data makes self-supervised learning (SSL) a natural approach for learning transferable representations. However, most existing approaches are optimized for reconstruction or forecasting objectives and often fail to capture the semantic structure required for downstream classification and reasoning tasks. While recent sensor-language alignment methods improve semantic generalization through captioning and zero-shot transfer, they are limited to fixed sensor configurations, such as predefined channel sets, signal lengths, or temporal resolutions, which hinders cross-domain applicability. To address these gaps, we introduce \textbf{SLIP} (\textbf{S}ensor \textbf{L}anguage-\textbf{I}nformed \textbf{P}retraining), an open-source framework for learning language-aligned representations that generalize across diverse sensor setups. SLIP integrates contrastive alignment with sensor-conditioned captioning, facilitating both discriminative understanding and generative reasoning. By repurposing a pretrained decoder-only language model via cross-attention and introducing an elegant, flexible patch-embedder, SLIP supports different temporal resolutions and variable-length input at inference time without additional retraining. Across 11 datasets, SLIP demonstrates superior performance in zero-shot transfer, signal captioning, and question answering. It achieves a 77.14% average linear-probing accuracy, a 5.93% relative improvement over strong baselines, and reaches 64.83% accuracy in sensor-based question answering.
Authors: Hannah Sansford, Nick Whiteley, Patrick Rubin-Delanchy
Abstract: Standard Adjacency Spectral Embedding (ASE) relies on a global low-rank assumption often incompatible with the sparse, transitive structure of real-world networks, causing local geometric features to be 'smeared'. To address this, we introduce Local Adjacency Spectral Embedding (LASE), which uncovers locally low-dimensional structure via weighted spectral decomposition. Under a latent position model with a kernel feature map, we treat the image of latent positions as a locally low-dimensional set in infinite-dimensional feature space. We establish finite-sample bounds quantifying the trade-off between the statistical cost of localisation and the reduced truncation error achieved by targeting a locally low-dimensional region of the embedding. Furthermore, we prove that sufficient localisation induces rapid spectral decay and the emergence of a distinct spectral gap, theoretically justifying low-dimensional local embeddings. Experiments on synthetic and real networks show that LASE improves local reconstruction and visualisation over global and subgraph baselines, and we introduce UMAP-LASE for assembling overlapping local embeddings into high-fidelity global visualisations.
Authors: Ilias Aarab
Abstract: Zero-shot text classification (ZSC) offers the promise of eliminating costly task-specific annotation by matching texts directly to human-readable label descriptions. While early approaches have predominantly relied on cross-encoder models fine-tuned for natural language inference (NLI), recent advances in text-embedding models, rerankers, and instruction-tuned large language models (LLMs) have challenged the dominance of NLI-based architectures. Yet, systematically comparing these diverse approaches remains difficult. Existing evaluations, such as MTEB, often incorporate labeled examples through supervised probes or fine-tuning, leaving genuine zero-shot capabilities underexplored. To address this, we introduce BTZSC, a comprehensive benchmark of 22 public datasets spanning sentiment, topic, intent, and emotion classification, capturing diverse domains, class cardinalities, and document lengths. Leveraging BTZSC, we conduct a systematic comparison across four major model families, NLI cross-encoders, embedding models, rerankers and instruction-tuned LLMs, encompassing 38 public and custom checkpoints. Our results show that: (i) modern rerankers, exemplified by Qwen3-Reranker-8B, set a new state-of-the-art with macro F1 = 0.72; (ii) strong embedding models such as GTE-large-en-v1.5 substantially close the accuracy gap while offering the best trade-off between accuracy and latency; (iii) instruction-tuned LLMs at 4--12B parameters achieve competitive performance (macro F1 up to 0.67), excelling particularly on topic classification but trailing specialized rerankers; (iv) NLI cross-encoders plateau even as backbone size increases; and (v) scaling primarily benefits rerankers and LLMs over embedding models. BTZSC and accompanying evaluation code are publicly released to support fair and reproducible progress in zero-shot text understanding.
Authors: Ping Guo, Tiantian Zhang, Xi Lin, Xiang Li, Zhi-Ri Tang, Qingfu Zhang
Abstract: Personalized Federated Learning (PFL) aims to train customized models for clients with highly heterogeneous data distributions while preserving data privacy. Existing approaches often rely on heuristics like clustering or model interpolation, which lack principled mechanisms for balancing heterogeneous client objectives. Serving $M$ clients with distinct data distributions is inherently a multi-objective optimization problem, where achieving optimal personalization ideally requires $M$ distinct models on the Pareto front. However, maintaining $M$ separate models poses significant scalability challenges in federated settings with hundreds or thousands of clients. To address this challenge, we reformulate PFL as a few-for-many optimization problem that maintains only $K$ shared server models ($K \ll M$) to collectively serve all $M$ clients. We prove that this framework achieves near-optimal personalization: the approximation error diminishes as $K$ increases and each client's model converges to each client's optimum as data grows. Building on this reformulation, we propose FedFew, a practical algorithm that jointly optimizes the $K$ server models through efficient gradient-based updates. Unlike clustering-based approaches that require manual client partitioning or interpolation-based methods that demand careful hyperparameter tuning, FedFew automatically discovers the optimal model diversity through its optimization process. Experiments across vision, NLP, and real-world medical imaging datasets demonstrate that FedFew, with just 3 models, consistently outperforms other state-of-the-art approaches. Code is available at https://github.com/pgg3/FedFew.
Authors: Diego Cajaraville-Aboy, Ana Fern\'andez-Vilas, Rebeca P. D\'iaz-Redondo, Manuel Fern\'andez-Veiga, Pablo Picallo-L\'opez
Abstract: Distributed AI and IoT applications increasingly execute across heterogeneous resources spanning end devices, edge/fog infrastructure, and cloud platforms, often under different administrative domains. Fluid Computing has emerged as a promising paradigm for enhancing massive resource management across the computing continuum by treating such resources as a unified fabric, enabling optimal service-agnostic deployments driven by application requirements. However, existing solutions remain largely centralized and often do not explicitly address multi-domain considerations. This paper proposes an agnostic multi-domain orchestration architecture for fluid computing environments. The orchestration plane enables decentralized coordination among domains that maintain local autonomy while jointly realizing intent-based deployment requests from tenants, ensuring end-to-end placement and execution. To this end, the architecture elevates domain-side control services as first-class capabilities to support application-level enhancement at runtime. As a representative use case, we consider a multi-domain Decentralized Federated Learning (DFL) deployment under Byzantine threats. We leverage domain-side capabilities to enhance Byzantine security by introducing FU-HST, an SDN-enabled multi-domain anomaly detection mechanism that complements Byzantine-robust aggregation. We validate the approach via simulation in single- and multi-domain settings, evaluating anomaly detection, DFL performance, and computation/communication overhead.
Authors: Hamed Hamzeh
Abstract: State-of-the-art cloud-native applications require intelligent schedulers that can effectively balance system stability, resource utilisation, and associated costs. While Kubernetes provides feasibility-based placement by default, recent research efforts have explored the use of reinforcement learning (RL) for more intelligent scheduling decisions. However, current RL-based schedulers have three major limitations. First, most of these schedulers use monolithic centralised agents, which are non-scalable for large heterogeneous clusters. Second, the ones that use multi-objective reward functions assume simple, static, linear combinations of the objectives. Third, no previous work has produced a stress-aware scheduler that can react adaptively to dynamic conditions. To address these gaps in current research, we propose the Adaptive Graph-enhanced Multi-Agent Reinforcement Learning Dynamic Kubernetes Scheduler (AGMARL-DKS). AGMARL-DKS addresses these gaps by introducing three major innovations. First, we construct a scalable solution by treating the scheduling challenge as a cooperative multi-agent problem, where every cluster node operates as an agent, employing centralised training methods before decentralised execution. Second, to be context-aware and yet decentralised, we use a Graph Neural Network (GNN) to build a state representation of the global cluster context at each agent. This represents an improvement over methods that rely solely on local observations. Finally, to make trade-offs between these objectives, we use a stress-aware lexicographical ordering policy instead of a simple, static linear weighting of these objectives. The evaluations in Google Kubernetes Engine (GKE) reveal that AGMARL-DKS significantly outperforms the default scheduler in terms of fault tolerance, utilisation, and cost, especially in scheduling batch and mission-critical workloads.
Authors: Chiyuan He, Zihuan Qiu, Fanman Meng, Runtong Zhang, Linfeng Xu, Qingbo Wu, Hongliang Li
Abstract: Continual learning of pretrained vision-language models (VLMs) is prone to catastrophic forgetting, yet current approaches adapt to new tasks without explicitly preserving the cross-modal semantic geometry inherited from pretraining and previous stages, allowing new-task supervision to induce geometric distortion. We observe that the most pronounced drift tends to concentrate in vulnerable neighborhoods near the old-new semantic interface, where shared visual patterns are easily re-explained by new textual semantics. To address this under an exemplar-free constraint, we propose Semantic Geometry Preservation for Continual Learning (SeGP-CL). SeGP-CL first probes the drift-prone region by constructing a compact set of adversarial anchors with dual-targeted projected gradient descent (DPGD), which drives selected new-task seeds toward old-class semantics while remaining faithful in raw visual space. During training, we preserve cross-modal structure by anchor-guided cross-modal geometry distillation (ACGD), and stabilize the textual reference frame across tasks via a lightweight text semantic-geometry regularization (TSGR). After training, we estimate anchor-induced raw-space drift to transfer old visual prototypes and perform dual-path inference by fusing cross-modal and visual cues. Extensive experiments on five continual learning benchmarks demonstrate that SeGP-CL consistently improves stability and forward transfer, achieving state-of-the-art performance while better preserving semantic geometry of VLMs.
Authors: Louis Sharrock
Abstract: Bayesian optimal experimental design (BOED) provides a powerful, decision-theoretic framework for selecting experiments so as to maximise the expected utility of the data to be collected. In practice, however, its applicability can be limited by the difficulty of optimising the chosen utility. The expected information gain (EIG), for example, is often high-dimensional and strongly non-convex. This challenge is particularly acute in the batch setting, where multiple experiments are to be designed simultaneously. In this paper, we introduce a new approach to batch EIG-based BOED via a probabilistic lifting of the original optimisation problem to the space of probability measures. In particular, we propose to optimise an entropic regularisation of the expected utility over the space of design measures. Under mild conditions, we show that this objective admits a unique minimiser, which can be explicitly characterised in the form of a Gibbs distribution. The resulting design law can be used directly as a randomised batch-design policy, or as a computational relaxation from which a deterministic batch is extracted. To obtain scalable approximations when the batch size is large, we then consider two tractable restrictions of the full batch distribution: a mean-field family, and an i.i.d. product family. For the i.i.d. objective, and formally for its mean-field extension, we derive the corresponding Wasserstein gradient flow, characterise its long-time behaviour, and obtain particle-based algorithms via space-time discretisations. We also introduce doubly stochastic variants that combine interacting particle updates with Monte Carlo estimators of the EIG gradient. Finally, we illustrate the performance of the proposed methods in several numerical experiments, demonstrating their ability to explore multimodal optimisation landscapes and obtain high-utility batches in challenging examples.
Authors: Agniv Sharma, Xianghui Xie, Tom Fischer, Eddy Ilg, Gerard Pons-Moll
Abstract: Modeling and generating 3D human-object interactions from text is crucial for applications in AR, XR, and gaming. Existing approaches often rely on score distillation from text-to-image models, but their results suffer from the Janus problem and do not follow text prompts faithfully due to the scarcity of high-quality interaction data. We introduce Hoi3DGen, a framework that generates high-quality textured meshes of human-object interaction that follow the input interaction descriptions precisely. We first curate realistic and high-quality interaction data leveraging multimodal large language models, and then create a full text-to-3D pipeline, which achieves orders-of-magnitude improvements in interaction fidelity. Our method surpasses baselines by 4-15x in text consistency and 3-7x in 3D model quality, exhibiting strong generalization to diverse categories and interaction types, while maintaining high-quality 3D generation.
Authors: Quanhao Li, Zhen Xing, Rui Wang, Haidong Cao, Qi Dai, Daoguo Dong, Zuxuan Wu
Abstract: Recent advances in trajectory-controllable video generation have achieved remarkable progress. Previous methods mainly use adapter-based architectures for precise motion control along predefined trajectories. However, all these methods rely on a multi-step denoising process, leading to substantial time redundancy and computational overhead. While existing video distillation methods successfully distill multi-step generators into few-step, directly applying these approaches to trajectory-controllable video generation results in noticeable degradation in both video quality and trajectory accuracy. To bridge this gap, we introduce FlashMotion, a novel training framework designed for few-step trajectory-controllable video generation. We first train a trajectory adapter on a multi-step video generator for precise trajectory control. Then, we distill the generator into a few-step version to accelerate video generation. Finally, we finetune the adapter using a hybrid strategy that combines diffusion and adversarial objectives, aligning it with the few-step generator to produce high-quality, trajectory-accurate videos. For evaluation, we introduce FlashBench, a benchmark for long-sequence trajectory-controllable video generation that measures both video quality and trajectory accuracy across varying numbers of foreground objects. Experiments on two adapter architectures show that FlashMotion surpasses existing video distillation methods and previous multi-step models in both visual quality and trajectory consistency.
Authors: Abhinaba Basu, Pavan Chakraborty
Abstract: Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory (DFT)-stable materials (recall 0.07) on a 25,000-material benchmark. Proof-Carrying Materials (PCM) closes this gap through three stages: adversarial falsification across compositional space, bootstrap envelope refinement with 95% confidence intervals, and Lean 4 formal certification. Auditing CHGNet, TensorNet and MACE reveals architecture-specific blind spots with near-zero pairwise error correlations (r <= 0.13; n = 5,000), confirmed by independent Quantum ESPRESSO validation (20/20 converged; median DFT/CHGNet force ratio 12x). A risk model trained on PCM-discovered features predicts failures on unseen materials (AUC-ROC = 0.938 +/- 0.004) and transfers across architectures (cross-MLIP AUC-ROC ~ 0.70; feature importance r = 0.877). In a thermoelectric screening case study, PCM-audited protocols discover 62 additional stable materials missed by single-MLIP screening - a 25% improvement in discovery yield.
Authors: Yushi Bai, Qian Dong, Ting Jiang, Xin Lv, Zhengxiao Du, Aohan Zeng, Jie Tang, Juanzi Li
Abstract: Long-context agentic workflows have emerged as a defining use case for large language models, making attention efficiency critical for both inference speed and serving cost. Sparse attention addresses this challenge effectively, and DeepSeek Sparse Attention (DSA) is a representative production-grade solution: a lightweight lightning indexer selects the top-k most relevant tokens per query, reducing core attention from $O(L^2)$ to $O(Lk)$. However, the indexer itself retains $O(L^2)$ complexity and must run independently at every layer, despite the fact that the resulting top-k selections are highly similar across consecutive layers. We present IndexCache, which exploits this cross-layer redundancy by partitioning layers into a small set of Full layers that run their own indexers and a majority of Shared layers that simply reuse the nearest Full layer's top-k indices. We propose two complementary approaches to determine and optimize this configuration. Training-free IndexCache applies a greedy search algorithm that selects which layers to retain indexers by directly minimizing language modeling loss on a calibration set, requiring no weight updates. Training-aware IndexCache introduces a multi-layer distillation loss that trains each retained indexer against the averaged attention distributions of all layers it serves, enabling even simple interleaved patterns to match full-indexer accuracy. Experimental results on a 30B DSA model show that IndexCache can remove 75% of indexer computations with negligible quality degradation, achieving up to 1.82$\times$ prefill speedup and 1.48$\times$ decode speedup compared to standard DSA. These positive results are further confirmed by our preliminary experiments on the production-scale GLM-5 model (Figure 1).
Authors: Andy Li, Aiden Durrant, Milan Markovic, Georgios Leontidis
Abstract: Vision Transformers require significant computational resources and memory bandwidth, severely limiting their deployment on edge devices. While recent structured pruning methods successfully reduce theoretical FLOPs, they typically operate at a single structural granularity and rely on complex, multi-stage pipelines with post-hoc thresholding to satisfy sparsity budgets. In this paper, we propose Hierarchical Auto-Pruning (HiAP), a continuous relaxation framework that discovers optimal sub-networks in a single end-to-end training phase without requiring manual importance heuristics or predefined per-layer sparsity targets. HiAP introduces stochastic Gumbel-Sigmoid gates at multiple granularities: macro-gates to prune entire attention heads and FFN blocks, and micro-gates to selectively prune intra-head dimensions and FFN neurons. By optimizing both levels simultaneously, HiAP addresses both the memory-bound overhead of loading large matrices and the compute-bound mathematical operations. HiAP naturally converges to stable sub-networks using a loss function that incorporates both structural feasibility penalties and analytical FLOPs. Extensive experiments on ImageNet demonstrate that HiAP organically discovers highly efficient architectures, and achieves a competitive accuracy-efficiency Pareto frontier for models like DeiT-Small, matching the performance of sophisticated multi-stage methods while significantly simplifying the deployment pipeline.
Authors: Javier Fumanal-Idocin, Mohammadreza Jamalifard, Javier Andreu-Perez
Abstract: Free-style text is still one of the common ways in which data is registered in real environments, like legal procedures and medical records. Because of that, there have been significant efforts in the area of natural language processing to convert these texts into a structured format, which standard machine learning methods can then exploit. One of the most popular methods to embed text into a vectorial representation is the Contrastive Language-Image Pre-training model (CLIP), which was trained using both image and text. Although the representations computed by CLIP have been very successful in zero-show and few-shot learning problems, they still have problems when applied to a particular domain. In this work, we use a fuzzy rule-based classification system along with some standard text procedure techniques to map some of our features of interest to the space created by a CLIP model. Then, we discuss the rules and associations obtained and the importance of each feature considered. We apply this approach in two different data domains, clinical reports and film reviews, and compare the results obtained individually and when considering both. Finally, we discuss the limitations of this approach and how it could be further improved.
Authors: Jiacheng Liu, Shengkun Tang, Jiacheng Cui, Dongkuan Xu, Zhiqiang Shen
Abstract: Acceleration methods for diffusion models (e.g., token merging or downsampling) typically optimize synthesis quality under reduced compute, yet often ignore discriminative capacity. We revisit token compression with a joint objective and present BiGain, a training-free, plug-and-play framework that preserves generation quality while improving classification in accelerated diffusion models. Our key insight is frequency separation: mapping feature-space signals into a frequency-aware representation disentangles fine detail from global semantics, enabling compression that respects both generative fidelity and discriminative utility. BiGain reflects this principle with two frequency-aware operators: (1) Laplacian-gated token merging, which encourages merges among spectrally smooth tokens while discouraging merges of high-contrast tokens, thereby retaining edges and textures; and (2) Interpolate-Extrapolate KV Downsampling, which downsamples keys/values via a controllable interextrapolation between nearest and average pooling while keeping queries intact, thereby conserving attention precision. Across DiT- and U-Net-based backbones and ImageNet-1K, ImageNet-100, Oxford-IIIT Pets, and COCO-2017, our operators consistently improve the speed-accuracy trade-off for diffusion-based classification, while maintaining or enhancing generation quality under comparable acceleration. For instance, on ImageNet-1K, with 70% token merging on Stable Diffusion 2.0, BiGain increases classification accuracy by 7.15% while improving FID by 0.34 (1.85%). Our analyses indicate that balanced spectral retention, preserving high-frequency detail and low/mid-frequency semantics, is a reliable design rule for token compression in diffusion models. To our knowledge, BiGain is the first framework to jointly study and advance both generation and classification under accelerated diffusion, supporting lower-cost deployment.
Authors: Yixin Liu, Yue Yu, DiJia Su, Sid Wang, Xuewei Wang, Song Jiang, Bo Liu, Arman Cohan, Yuandong Tian, Zhengxing Chen
Abstract: Reasoning LLMs-as-Judges, which can benefit from inference-time scaling, provide a promising path for extending the success of reasoning models to non-verifiable domains where the output correctness/quality cannot be directly checked. However, while reasoning judges have shown better performance on static evaluation benchmarks, their effectiveness in actual policy training has not been systematically examined. Therefore, we conduct a rigorous study to investigate the actual impact of non-reasoning and reasoning judges in reinforcement-learning-based LLM alignment. Our controlled synthetic setting, where a "gold-standard" judge (gpt-oss-120b) provides preference annotations to train smaller judges, reveals key differences between non-reasoning and reasoning judges: non-reasoning judges lead to reward hacking easily, while reasoning judges can lead to policies that achieve strong performance when evaluated by the gold-standard judge. Interestingly, we find that the reasoning-judge-trained policies achieve such strong performance by learning to generate highly effective adversarial outputs that can also score well on popular benchmarks such as Arena-Hard by deceiving other LLM-judges. Combined with our further analysis, our study highlights both important findings and room for improvements for applying (reasoning) LLM-judges in non-verifiable LLM post-training.
Authors: Fangfu Liu, Diankun Wu, Jiawei Chi, Yimo Cai, Yi-Hsin Hung, Xumin Yu, Hao Li, Han Hu, Yongming Rao, Yueqi Duan
Abstract: Humans perceive and understand real-world spaces through a stream of visual observations. Therefore, the ability to streamingly maintain and update spatial evidence from potentially unbounded video streams is essential for spatial intelligence. The core challenge is not simply longer context windows but how spatial information is selected, organized, and retained over time. In this paper, we propose Spatial-TTT towards streaming visual-based spatial intelligence with test-time training (TTT), which adapts a subset of parameters (fast weights) to capture and organize spatial evidence over long-horizon scene videos. Specifically, we design a hybrid architecture and adopt large-chunk updates parallel with sliding-window attention for efficient spatial video processing. To further promote spatial awareness, we introduce a spatial-predictive mechanism applied to TTT layers with 3D spatiotemporal convolution, which encourages the model to capture geometric correspondence and temporal continuity across frames. Beyond architecture design, we construct a dataset with dense 3D spatial descriptions, which guides the model to update its fast weights to memorize and organize global 3D spatial signals in a structured manner. Extensive experiments demonstrate that Spatial-TTT improves long-horizon spatial understanding and achieves state-of-the-art performance on video spatial benchmarks. Project page: https://liuff19.github.io/Spatial-TTT.
Authors: Yoshitaka Inoue, Hunmin Lee, Tianfan Fu, Rui Kuang, Augustin Luna
Abstract: A challenge in drug response prediction is result interpretation compared to established knowledge. drGT is a graph deep learning model that predicts sensitivity and aids in biomarker identification using attention coefficients (ACs). drGT leverages a heterogeneous graph composed of relationships drawn from drugs, genes, and cell line responses. The model is trained and evaluated using major benchmark datasets: Sanger GDSC, NCI60, and Broad CTRP, which cover a wide range of drugs and cancer cell lines. drGT demonstrates AUROC of up to 94.5% under random splitting, 84.4% for unseen drugs, and 70.6% for unseen cell lines, comparable to existing benchmark methods while also providing interpretability. Regarding interpretability, we review drug-gene co-occurrences by text-mining PubMed abstracts for high-coefficient genes mentioning particular drugs. Across 976 drugs from NCI60 with known drug-target interactions (DTIs), model predictions utilized both known DTIs (36.9%) as well as additional predictive associations, many supported by literature. In addition, we compare the drug-gene associations identified by drGT with those from an established DTI prediction model and find that 63.67% are supported by either PubMed literature or predictions from the DTI model. Further, we describe the utilization of ACs to identify affected biological processes by each drug via enrichment analyses, thereby enhancing biological interpretability. Code is available at https://github.com/sciluna/drGT.
Authors: Eliot Tron, Rita Fioresi
Abstract: Understanding how real data is distributed in high dimensional spaces is the key to many tasks in machine learning. We want to provide a natural geometric structure on the space of data employing a ReLU neural network trained as a classifier. Through the Data Information Matrix (DIM), a variation of the Fisher information matrix, the model will discern a singular foliation structure on the space of data. We show that the singular points of such foliation are contained in a measure zero set, and that a local regular foliation exists almost everywhere. Experiments show that the data is correlated with leaves of such foliation. Moreover we show the potential of our approach for knowledge transfer by analyzing the spectrum of the DIM to measure distances between datasets.
Authors: Cornelius V. Braun, Robert T. Lange, Marc Toussaint
Abstract: Stein Variational Gradient Descent (SVGD) is a highly efficient method to sample from an unnormalized probability distribution. However, the SVGD update relies on gradients of the log-density, which may not always be available. Existing gradient-free versions of SVGD make use of simple Monte Carlo approximations or gradients from surrogate distributions, both with limitations. To improve gradient-free Stein variational inference, we combine SVGD steps with evolution strategy (ES) updates. Our results demonstrate that the resulting algorithm generates high-quality samples from unnormalized target densities without requiring gradient information. Compared to prior gradient-free SVGD methods, we find that the integration of the ES update in SVGD significantly improves the performance on multiple challenging benchmark problems.
Authors: Valentyn Melnychuk, Stefan Feuerriegel, Mihaela van der Schaar
Abstract: Estimating causal quantities from observational data is crucial for understanding the safety and effectiveness of medical treatments. However, to make reliable inferences, medical practitioners require not only estimating averaged causal quantities, such as the conditional average treatment effect, but also understanding the randomness of the treatment effect as a random variable. This randomness is referred to as aleatoric uncertainty and is necessary for understanding the probability of benefit from treatment or quantiles of the treatment effect. Yet, the aleatoric uncertainty of the treatment effect has received surprisingly little attention in the causal machine learning community. To fill this gap, we aim to quantify the aleatoric uncertainty of the treatment effect at the covariate-conditional level, namely, the conditional distribution of the treatment effect (CDTE). Unlike average causal quantities, the CDTE is not point identifiable without strong additional assumptions. As a remedy, we employ partial identification to obtain sharp bounds on the CDTE and thereby quantify the aleatoric uncertainty of the treatment effect. We then develop a novel, orthogonal learner for the bounds on the CDTE, which we call AU-learner. We further show that our AU-learner has several strengths in that it satisfies Neyman-orthogonality and, thus, quasi-oracle efficiency. Finally, we propose a fully-parametric deep learning instantiation of our AU-learner.
Authors: Amine M. Aboussalah, Xuanze Li, Cheng Chi, Raj Patel
Abstract: We propose a Finance-Informed Neural Network (FINN) for option pricing and hedging that integrates financial theory directly into machine learning. Instead of training on observed option prices, FINN is learned through a self-supervised replication objective based on dynamic hedging, ensuring economic consistency by construction. We show theoretically that minimizing replication error recovers the arbitrage-free pricing operator and yields economically meaningful sensitivities. Empirically, FINN accurately recovers classical Black--Scholes prices and performs robustly in stochastic volatility environments, including the Heston model, while remaining stable in settings where analytical solutions are unavailable or unreliable. Fundamental pricing relationships such as put--call parity emerge endogenously. When applied to implied-volatility surface reconstruction, FINN produces surfaces that are consistently closer to observed market-implied volatilities than those obtained from Heston calibrations, indicating superior out-of-sample adaptability and reduced structural bias. Importantly, FINN extends beyond liquid option markets: it can be trained directly on historical spot prices to construct coherent option prices and Greeks for assets with no listed options. More broadly, FINN defines a new paradigm for financial pricing, in which prices are learned from replication and risk-control principles rather than inferred from parametric assumptions or direct supervision on option prices. By reframing option pricing as the learning of a pricing operator rather than the fitting of prices, FINN offers practitioners a practical and scalable tool for pricing, hedging, and risk management across both established and emerging financial markets.
Authors: Jan Pauls, Max Zimmer, Berkant Turan, Sassan Saatchi, Philippe Ciais, Sebastian Pokutta, Fabian Gieseke
Abstract: With the rise in global greenhouse gas emissions, accurate large-scale tree canopy height maps are essential for understanding forest structure, estimating above-ground biomass, and monitoring ecological disruptions. To this end, we present a novel approach to generate large-scale, high-resolution canopy height maps over time. Our model accurately predicts canopy height over multiple years given Sentinel-1 composite and Sentinel~2 time series satellite data. Using GEDI LiDAR data as the ground truth for training the model, we present the first 10m resolution temporal canopy height map of the European continent for the period 2019-2022. As part of this product, we also offer a detailed canopy height map for 2020, providing more precise estimates than previous studies. Our pipeline and the resulting temporal height map are publicly available, enabling comprehensive large-scale monitoring of forests and, hence, facilitating future research and ecological analyses.
Authors: Jack Sandberg, Morteza Haghir Chehreghani
Abstract: Gaussian process (GP) bandits provide a powerful framework for performing blackbox optimization of unknown functions. The characteristics of the unknown function depend heavily on the assumed GP prior. Most work in the literature assume that this prior is known but in practice this seldom holds. Instead, practitioners often rely on maximum likelihood estimation to select the hyperparameters of the prior - which lacks theoretical guarantees. In this work, we propose two algorithms for joint prior selection and regret minimization in GP bandits based on GP Thompson sampling (GP-TS): Prior-Elimination GP-TS (PE-GP-TS) that disqualifies priors with poor predictive performance, and HyperPrior GP-TS (HP-GP-TS) that utilizes a bi-level Thompson sampling scheme. We theoretically analyze the algorithms and establish upper bounds for their respective regret. In addition, we demonstrate the effectiveness of our algorithms compared to the alternatives through extensive experiments with synthetic and real-world data.
Authors: Cheng He, Xu Huang, Gangwei Jiang, Zhaoyi Li, Defu Lian, Hong Xie, Enhong Chen, Xijie Liang, Zengrong Zheng, Patrick P. C. Lee
Abstract: Despite recent progress in time-series foundation models, challenges persist in improving representation learning and adapting to diverse downstream tasks. We introduce a General Time-series Model (GTM), which advances representation learning via a novel frequency-domain attention mechanism that captures time-granularity-aware features, an aspect underexplored in prior research. We further propose a novel pre-training strategy that unifies reconstruction and autoregressive objectives through a hybrid masking mechanism. Our pre-training strategy, combined with 2D positional encoding and span shuffling, enhances the robustness and generalization of representations. GTM is established as the first generative-task-agnostic model for time-series analysis, enabling seamless adaptation to various generative tasks without any task-specific modifications. Extensive experiments demonstrate that GTM consistently outperforms SOTA models on various generative tasks and achieves strong classification results with minimal adaptation. Furthermore, GTM exhibits clear scaling behavior, with accuracy improving as model size and pre-training data increase.
Authors: Yiming Huang, Tolga Birdal
Abstract: Graph generation is a critical yet challenging task, as empirical analyses require a deep understanding of complex, non-Euclidean structures. Diffusion models have recently made significant advances in graph generation, but these models are typically adapted from image generation frameworks and overlook inherent higher-order topology, limiting their ability to capture graph topology. In this work, we propose Higher-order Guided Diffusion (HOG-Diff), a principled framework that progressively generates plausible graphs with inherent topological structures. HOG-Diff follows a coarse-to-fine generation curriculum, guided by higher-order topology and implemented via diffusion bridges. We further prove that our model admits stronger theoretical guarantees than classical diffusion frameworks. Extensive experiments across eight graph generation benchmarks, spanning diverse domains and including large-scale settings, demonstrate the scalability of our method and its superior performance on both pairwise and higher-order topological metrics. Our project page is available \href{https://circle-group.github.io/research/hog-diff/}{here}.
Authors: Olga Zaghen, Floor Eijkelboom, Alison Pouplin, Cong Liu, Max Welling, Jan-Willem van de Meent, Erik J. Bekkers
Abstract: We present Riemannian Gaussian Variational Flow Matching (RG-VFM), a geometric extension of Variational Flow Matching (VFM) for generative modeling on manifolds. Motivated by the benefits of VFM, we derive a variational flow matching objective for manifolds with closed-form geodesics based on Riemannian Gaussian distributions. Crucially, in Euclidean space, predicting endpoints (VFM), velocities (FM), or noise (diffusion) is largely equivalent due to affine interpolations. However, on curved manifolds this equivalence breaks down. We formally analyze the relationship between our model and Riemannian Flow Matching (RFM), revealing that the RFM objective lacks a curvature-dependent penalty -- encoded via Jacobi fields -- that is naturally present in RG-VFM. Based on this relationship, we hypothesize that endpoint prediction provides a stronger learning signal by directly minimizing geodesic distances. Experiments on synthetic spherical and hyperbolic benchmarks, as well as real-world tasks in material and protein generation, demonstrate that RG-VFM more effectively captures manifold structure and improves downstream performance over Euclidean and velocity-based baselines. Code available at https://github.com/olgatticus/rg-vfm.
Authors: Ziqiao Weng, Weidong Cai, Bo Zhou
Abstract: Federated learning (FL) enables privacy-preserving collaborative model training without direct data sharing. Model-heterogeneous FL (MHFL) extends this paradigm by allowing clients to train personalized models with heterogeneous architectures tailored to their computational resources and application-specific needs. However, existing MHFL methods predominantly rely on centralized aggregation, which introduces scalability and efficiency bottlenecks, or impose restrictions requiring partially identical model architectures across clients. While peer-to-peer (P2P) FL removes server dependence, it suffers from model drift and knowledge dilution, limiting its effectiveness in heterogeneous settings. To address these challenges, we propose FedSKD, a novel MHFL framework that facilitates direct knowledge exchange through round-robin model circulation, eliminating the need for centralized aggregation while allowing fully heterogeneous model architectures across clients. FedSKD's key innovation lies in multi-dimensional similarity knowledge distillation, which enables bidirectional cross-client knowledge transfer at batch, pixel/voxel, and region levels for heterogeneous models in FL. This approach mitigates catastrophic forgetting and model drift through progressive reinforcement and distribution alignment while preserving model heterogeneity. Extensive evaluations on fMRI-based autism spectrum disorder diagnosis and skin lesion classification demonstrate that FedSKD outperforms state-of-the-art heterogeneous and homogeneous FL baselines, achieving superior personalization (client-specific accuracy) and generalization (cross-institutional adaptability). These findings underscore FedSKD's potential as a scalable and robust solution for real-world medical federated learning applications.
Authors: Jun Liu, Zhenglun Kong, Peiyan Dong, Changdi Yang, Tianqi Li, Hao Tang, Geng Yuan, Wei Niu, Wenbin Zhang, Pu Zhao, Xue Lin, Dong Huang, Yanzhi Wang
Abstract: Large language models (LLMs) exhibit strong capabilities as decision-making agents by interleaving reasoning and actions, as seen in ReAct-style frameworks. Yet, their practical deployment is constrained by high inference costs and large model sizes. We propose Structured Agent Distillation, a framework that compresses large LLM-based agents into smaller student models while preserving both reasoning fidelity and action consistency. Unlike standard token-level distillation, our method segments trajectories into {[REASON]} and {[ACT]} spans, applying segment-specific losses to align each component with the teacher's behavior. This structure-aware supervision enables compact agents to better replicate the teacher's decision process. Experiments on ALFWorld, HotPotQA-ReAct, and WebShop show that our approach consistently outperforms token-level and imitation learning baselines, achieving significant compression with minimal performance drop. Scaling and ablation results further highlight the importance of span-level alignment for efficient and deployable agents.
Authors: Matthieu Blanke, Yongquan Qu, Sara Shamekh, Pierre Gentine
Abstract: Deep generative models hold great promise for representing complex physical systems, but their deployment is currently limited by the lack of guarantees on the physical plausibility of the generated outputs. Ensuring that known physical constraints are enforced is therefore critical when applying generative models to scientific and engineering problems. We address this limitation by developing a principled framework for sampling from a target distribution while rigorously satisfying mathematical constraints. Leveraging the variational formulation of Langevin dynamics and Lagrangian duality, we propose Constrained Alternated Split Augmented Langevin (CASAL), a novel primal-dual sampling algorithm that enforces constraints progressively through variable splitting. We analyze our algorithm in Wasserstein space and derive explicit mixing time rates. While the method is developed theoretically for Langevin dynamics, we demonstrate its applicability to diffusion models. We apply our method to diffusion-based data assimilation on a complex physical system, where enforcing physical constraints substantially improves both forecast accuracy and the preservation of critical conserved quantities. We also demonstrate the potential of CASAL for challenging non-convex feasibility problems in optimal control.
Authors: Kaichao Jiang, He Wang, Xiaoshuai Hao, Xiulong Yang, Ajian Liu, Qi Chu, Yunfeng Diao, Richang Hong
Abstract: Joint Energy-based Models (JEMs) are well known for their ability to unify classification and generation within a single framework. Despite their promising generative and discriminative performance, their robustness remains far inferior to adversarial training (AT), which, conversely, achieves strong robustness but sacrifices clean accuracy and lacks generative ability. This inherent trilemma-balancing classification accuracy, robustness, and generative capability-raises a fundamental question: Can a single model achieve all three simultaneously? To answer this, we conduct a systematic energy landscape analysis of clean, adversarial, and generated samples across various JEM and AT variants. We observe that AT reduces the energy gap between clean and adversarial samples, while JEMs narrow the gap between clean and synthetic ones. This observation suggests a key insight: if the energy distributions of all three data types can be aligned, we might bridge their performance disparities. Building on this idea, we propose Energy-based Joint Distribution Adversarial Training (EB-JDAT), a unified generative-discriminative-robust framework that maximizes the joint probability of clean and adversarial distribution. EB-JDAT introduces a novel min-max energy optimization to explicitly aligning energies across clean, adversarial, and generated samples. Extensive experiments on CIFAR-10, CIFAR-100, and ImageNet subsets demonstrate that EB-JDAT achieves state-of-the-art robustness while maintaining near-original accuracy and competitive generation quality of JEMs, effectively achieving a new trade-off frontier between accuracy, robustness, and generation. The code is released at https://github.com/yujkc/EB-JDAT.
Authors: Mengjie Zhao, Olga Fink
Abstract: Reliable inference of system degradation from sensor data is fundamental to condition monitoring and prognostics in mechanical and infrastructural systems. Since degradation is rarely directly observable and measurable, it must be inferred to enable accurate health assessment and decision-making. This is particularly challenging because operational and environmental variations dominate system behavior, while degradation introduces only subtle, long-term changes. Consequently, sensor data primarily reflect short-term operational variability, making it difficult to disentangle the underlying degradation process. Most unsupervised degradation inference methods learn nominal system behavior and use residuals as degradation proxies. However, residuals remain strongly entangled with operational history, yielding noisy and unreliable degradation estimates, particularly in infrastructural systems with dominant transient dynamics. Neural Ordinary Differential Equations (NODEs) offer a flexible framework for modeling latent dynamics, but in degraded systems, they suffer from numerical stiffness and degradation disentanglement remains difficult. To address these challenges, we propose a Hierarchical Controlled Differential Equation (H-CDE) framework that jointly models slow degradation dynamics and fast operational dynamics. H-CDE improves numerical efficiency through separate time integration of slow and fast components. Through a learnable path transformation mapping raw inputs to a latent degradation-relevant control path and a monotonicity-enforcing activation function that regularizes the inferred degradation dynamics, H-CDE enables effective disentangled degradation inference. Evaluations on mechanical and infrastructural systems demonstrate that H-CDE outperforms residual-based baselines, yielding more accurate, robust, and interpretable degradation inference in an unsupervised setting.
Authors: Jiajun Bao, Nicolas Boull\'e, Toni J. B. Liu, Rapha\"el Sarfati, Christopher J. Earls
Abstract: Large language models (LLMs) have demonstrated emergent in-context learning (ICL) capabilities across a range of tasks, including zero-shot time-series forecasting. We show that text-trained foundation models can accurately extrapolate spatiotemporal dynamics from discretized partial differential equation (PDE) solutions without fine-tuning or natural language prompting. Predictive accuracy improves with longer temporal contexts but degrades at finer spatial discretizations. In multi-step rollouts, where the model recursively predicts future spatial states over multiple time steps, errors grow algebraically with the time horizon, reminiscent of global error accumulation in classical finite-difference solvers. We interpret these trends as in-context neural scaling laws, where prediction quality varies predictably with both context length and output length. To better understand how LLMs are able to internally process PDE solutions so as to accurately roll them out, we analyze token-level output distributions and uncover a consistent three-stage ICL progression: beginning with syntactic pattern imitation, transitioning through an exploratory high-entropy phase, and culminating in confident, numerically grounded predictions.
Authors: Cl\'ement Bonet, Elsa Cazelles, Lucas Drumetz, Nicolas Courty
Abstract: The Busemann function has recently found much interest in a variety of geometric machine learning problems, as it naturally defines projections onto geodesic rays of Riemannian manifolds and generalizes the notion of hyperplanes. As several sources of data can be conveniently modeled as probability distributions, it is natural to study this function in the Wasserstein space, which carries a rich formal Riemannian structure induced by Optimal Transport metrics. In this work, we investigate the existence and computation of Busemann functions in Wasserstein space, which admits geodesic rays. We establish closed-form expressions in two important cases: one-dimensional distributions and Gaussian measures. These results enable explicit projection schemes for probability distributions on $\mathbb{R}$, which in turn allow us to define novel Sliced-Wasserstein distances over Gaussian mixtures and labeled datasets. We demonstrate the efficiency of those original schemes on synthetic datasets as well as transfer learning problems.
Authors: Ozgur Guldogan, Neeraj Sarna, Yuanyuan Li, Michael Berger
Abstract: While counterfactual fairness of point predictors is well studied, its extension to prediction sets--central to fair decision-making under uncertainty--remains underexplored. On the other hand, conformal prediction (CP) provides efficient, distribution-free, finite-sample valid prediction sets, yet does not ensure counterfactual fairness. We close this gap by developing Counterfactually Fair Conformal Prediction (CF-CP) that produces counterfactually fair prediction sets. Through symmetrization of conformity scores across protected-attribute interventions, we prove that CF-CP results in counterfactually fair prediction sets while maintaining the marginal coverage property. Furthermore, we empirically demonstrate that on both synthetic and real datasets, across regression and classification tasks, CF-CP achieves the desired counterfactual fairness and meets the target coverage rate with minimal increase in prediction set size. CF-CP offers a simple, training-free route to counterfactually fair uncertainty quantification.
Authors: Wanhao Yu, Zheng Wang, Shuteng Niu, Sen Lin, Li Yang
Abstract: Zeroth-order (ZO) optimization has gained attention as a memory-efficient alternative to first-order (FO) methods, particularly in settings where gradient computation is expensive or even impractical. Beyond its memory efficiency, in this work, we investigate ZO optimization for continual learning (CL) as a novel approach to address the plasticity-stability-efficiency trilemma. Through theoretical analysis and empirical evidence, we show that ZO optimization naturally leads to flatter loss landscapes, which in turn reduce forgetting in CL. However, this stability comes at a cost of plasticity: due to its imprecise gradient estimates and slower convergence, ZO optimization tends to be less effective than FO in acquiring new task-specific knowledge, particularly under constrained training budgets. To better understand this trade-off, we conduct a holistic evaluation of ZO optimization applied to various existing CL methods. Our findings reveal that ZO optimization enhances stability but often undermines plasticity, particularly when used with learnable classifiers. Motivated by this insight, we propose ZO-FC, a simple but effective approach that applies ZO optimization to a single adapter-based PEFT module with FO optimized classifier. This design leverages the stability benefits of ZO while preserving the adaptability of FO updates with negligible memory overhead. Experiments demonstrate that ZO-FC achieves an effective balance between stability and plasticity, offering a practical and memory-efficient solution for on-device CL.
Authors: Eric Bigelow, Daniel Wurgaft, YingQiao Wang, Noah Goodman, Tomer Ullman, Hidenori Tanaka, Ekdeep Singh Lubana
Abstract: Large language models (LLMs) can be controlled at inference time through prompts (in-context learning) and internal activations (activation steering). Different accounts have been proposed to explain these methods, yet their common goal of controlling model behavior raises the question of whether these seemingly disparate methodologies can be seen as specific instances of a broader framework. Motivated by this, we develop a unifying, predictive account of LLM control from a Bayesian perspective. Specifically, we posit that both context- and activation-based interventions impact model behavior by altering its belief in latent concepts: steering operates by changing concept priors, while in-context learning leads to an accumulation of evidence. This results in a closed-form Bayesian model that is highly predictive of LLM behavior across context- and activation-based interventions in a set of domains inspired by prior work on many-shot in-context learning. This model helps us explain prior empirical phenomena - e.g., sigmoidal learning curves as in-context evidence accumulates - while predicting novel ones - e.g., additivity of both interventions in log-belief space, which results in distinct phases such that sudden and dramatic behavioral shifts can be induced by slightly changing intervention controls. Taken together, this work offers a unified account of prompt-based and activation-based control of LLM behavior, and a methodology for empirically predicting the effects of these interventions.
Authors: Hong Yang, Devroop Kar, Qi Yu, Alex Ororbia, Travis Desell
Abstract: Why do state-of-the-art OOD detection methods exhibit catastrophic failure when models are trained on single-domain datasets? We provide the first theoretical explanation for this phenomenon through the lens of information theory. We prove that supervised learning on single-domain data inevitably produces domain feature collapse -- representations where I(x_d; z) = 0, meaning domain-specific information is completely discarded. This is a fundamental consequence of information bottleneck optimization: models trained on single domains (e.g., medical images) learn to rely solely on class-specific features while discarding domain features, leading to catastrophic failure when detecting out-of-domain samples (e.g., achieving only 53% FPR@95 on MNIST). We extend our analysis using Fano's inequality to quantify partial collapse in practical scenarios. To validate our theory, we introduce Domain Bench, a benchmark of single-domain datasets, and demonstrate that preserving I(x_d; z) > 0 through domain filtering (using pretrained representations) resolves the failure mode. While domain filtering itself is conceptually straightforward, its effectiveness provides strong empirical evidence for our information-theoretic framework. Our work explains a puzzling empirical phenomenon, reveals fundamental limitations of supervised learning in narrow domains, and has broader implications for transfer learning and when to fine-tune versus freeze pretrained models.
Authors: Luca Di Carlo, Chase Goddard, David J. Schwab
Abstract: Modern neural networks exhibit a striking property: basins of attraction in the loss landscape are often connected by low-loss paths, yet optimization dynamics generally remain confined to a single convex basin and rarely explore intermediate points. We resolve this paradox by identifying entropic barriers arising from the interplay between curvature variations along these paths and noise in optimization dynamics. Empirically, we find that curvature systematically rises away from minima, producing effective forces that bias noisy dynamics back toward the endpoints - even when the loss remains nearly flat. These barriers persist longer than energetic barriers, shaping the late-time localization of solutions in parameter space. Our results highlight the role of curvature-induced entropic forces in governing both connectivity and confinement in deep learning landscapes.
Authors: Shuozhe Li, Du Cheng, Leqi Liu
Abstract: Learning profitable intraday trading policies from financial time series is challenging due to heavy noise, non-stationarity, and strong cross-sectional dependence among related assets. We propose \emph{WaveLSFormer}, a learnable wavelet-based long-short Transformer that jointly performs multi-scale decomposition and return-oriented decision learning. Unlike standard time-series forecasting that optimizes prediction error and typically requires a separate position-sizing or portfolio-construction step, our model directly outputs a market-neutral long/short portfolio and is trained end-to-end on a trading objective with risk-aware regularization. Specifically, a learnable wavelet front-end generates low-/high-frequency components via an end-to-end trained filter bank, guided by spectral regularizers that encourage stable and well-separated frequency bands. To fuse multi-scale information, we introduce a low-guided high-frequency injection (LGHI) module that refines low-frequency representations with high-frequency cues while controlling training stability. The model outputs a portfolio of long/short positions that is rescaled to satisfy a fixed risk budget and is optimized directly with a trading objective and risk-aware regularization. Extensive experiments on five years of hourly data across six industry groups, evaluated over ten random seeds, demonstrate that WaveLSFormer consistently outperforms MLP, LSTM and Transformer backbones, with and without fixed discrete wavelet front-ends. On average in all industries, WaveLSFormer achieves a cumulative overall strategy return of $0.607 \pm 0.045$ and a Sharpe ratio of $2.157 \pm 0.166$, substantially improving both profitability and risk-adjusted returns over the strongest baselines.
Authors: Xiuying Wei, Caglar Gulcehre
Abstract: Structured dilated attention has an appealing inference-time efficiency knob: it reduces the FLOPs of the attention and the KV cache size by a factor of the dilation size D, while preserving long-range connectivity. However, we find a persistent failure mode of them -sparsifying a pretrained attention model to a dilated pattern leads to severe accuracy degradation. We introduce RAT+, a dense-pretraining architecture that augments attention with full-sequence recurrence and active recurrence learning. A single RAT+ model is pretrained densely once, then flexibly switched at inference time to dilated attention (optionally with local windows) or hybrid layer/head compositions, requiring only a short 1B-token resolution adaptation rather than retraining separate sparse models. At 1.5B parameters trained on 100B tokens, RAT+ closely matches dense accuracy at D=16 and drops by about 2-3 points at D=64 on commonsense reasoning and LongBench tasks, respectively. Moreover, RAT+ outperforms attention when sparsifying to the top-k block attention. We further scale to 2.6B parameters and 200B tokens and observe the same trend. Code is available at https://github.com/wimh966/rat-plus.
Authors: Ghaith Mqawass (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Tuan Le (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Fabian Theis (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, TUM School of Computation, Information and Technology, Technical University of Munich, Germany, Institute of Computational Biology, Helmholtz Center Munich, Germany), Djork-Arn\'e Clevert (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany)
Abstract: Mass spectrometry is a powerful and widely used tool for identifying molecular structures due to its sensitivity and ability to profile complex samples. However, translating spectra into full molecular structures is a difficult, under-defined inverse problem. Overcoming this problem is crucial for enabling biological insight, discovering new metabolites, and advancing chemical research across multiple fields. To this end, we develop MSFlow, a two-stage encoder-decoder flow-matching generative model that achieves state-of-the-art performance on the structure elucidation task for small molecules. In the first stage, we adopt a formula-restricted transformer model for encoding mass spectra into a continuous and chemically informative embedding space, while in the second stage, we train a decoder flow matching model to reconstruct molecules from latent embeddings of mass spectra. We present ablation studies demonstrating the importance of using information-preserving molecular descriptors for encoding mass spectra and motivate the use of our discrete flow-based decoder. Our rigorous evaluation demonstrates that MSFlow can accurately translate up to 45 percent of molecular mass spectra into their corresponding molecular representations - an improvement of up to fourteen-fold over the current state-of-the-art. A trained version of MSFlow is made publicly available on GitHub for non-commercial users.
Authors: Zhuoxu Huang, Mengxi Jia, Hao Sun, Xuelong Li, Jungong Han
Abstract: Reinforcement Learning with verifiable rewards (RLVR) has emerged as a primary learning paradigm for enhancing the reasoning capabilities of multi-modal large language models (MLLMs). However, during RL training, the enormous state space of MLLM and sparse rewards often leads to entropy collapse, policy degradation, or over-exploitation of suboptimal behaviors. This necessitates an exploration strategy that maintains productive stochasticity while avoiding the drawbacks of uncontrolled random sampling, yielding inefficient exploration. In this paper, we propose CalibRL, a hybrid-policy RLVR framework that supports controllable exploration with expert guidance, enabled by two key mechanisms. First, a distribution-aware advantage weighting scales updates by group rareness to calibrate the distribution, therefore preserving exploration. Meanwhile, the asymmetric activation function (LeakyReLU) leverages the expert knowledge as a calibration baseline to moderate overconfident updates while preserving their corrective direction. CalibRL increases policy entropy in a guided manner and clarifies the target distribution by estimating the on-policy distribution through online sampling. Updates are driven by these informative behaviors, avoiding convergence to erroneous patterns. Importantly, these designs help alleviate the distributional mismatch between the model's policy and expert trajectories, thereby achieving a more stable balance between exploration and exploitation. Extensive experiments across eight benchmarks, including both in-domain and out-of-domain settings, demonstrate consistent improvements, validating the effectiveness of our controllable hybrid-policy RLVR training. Code is available at https://github.com/zhh6425/CalibRL.
Authors: Zhao Yang, Yi Duan, Jiwei Zhu, Ying Ba, Chuan Cao, Bing Su
Abstract: Gene expression prediction, which predicts mRNA expression levels from DNA sequences, presents significant challenges. Previous works often focus on extending input sequence length to locate distal enhancers, which may influence target genes from hundreds of kilobases away. Our work first reveals that for current models, long sequence modeling can decrease performance. Even carefully designed algorithms only mitigate the performance degradation caused by long sequences. Instead, we find that proximal multimodal epigenomic signals near target genes prove more essential. Hence we focus on how to better integrate these signals, which has been overlooked. We find that different signal types serve distinct biological roles, with some directly marking active regulatory elements while others reflect background chromatin patterns that may introduce confounding effects. Simple concatenation may lead models to develop spurious associations with these background patterns. To address this challenge, we propose Prism, a framework that learns multiple combinations of high-dimensional epigenomic features to represent distinct background chromatin states and uses backdoor adjustment to mitigate confounding effects. Our experimental results demonstrate that proper modeling of multimodal epigenomic signals achieves state-of-the-art performance using only short sequences for gene expression prediction.
Authors: Jose Javier Gonzalez Ortiz, Abhay Gupta, Christopher Rinard, Davis Blalock
Abstract: Standard mixed-precision training of neural networks requires many bytes of accelerator memory for each model parameter. These bytes reflect not just the parameter itself, but also its gradient and one or more optimizer state variables. With each of these values typically requiring 4 bytes, training even a 7 billion parameter model can be impractical for researchers with less than 100GB of accelerator memory. We introduce FlashOptim, a suite of optimizations that reduces per-parameter memory by over 50% while preserving model quality and API compatibility. Our approach introduces two key techniques. First, we improve master weight splitting by finding and exploiting a tight bound on its quantization error. Second, we design companding functions that greatly reduce the error in 8-bit optimizer state quantization. Together with 16-bit gradients, these techniques reduce AdamW memory from 16 bytes to 7 bytes per parameter, or 5 bytes with gradient release. They also cut model checkpoint sizes by more than half. Experiments with FlashOptim applied to SGD, AdamW, and Lion show no measurable quality degradation on any task from a collection of standard vision and language benchmarks, including Llama-3.1-8B finetuning.
Authors: Isotta Magistrali, Fr\'ed\'eric Berdoz, Sam Dauncey, Roger Wattenhofer
Abstract: As AI systems approach superhuman capabilities, scalable oversight increasingly relies on LLM-as-a-judge frameworks where models evaluate and guide each other's training. A core assumption is that binary preference labels provide only semantic supervision about response quality. We challenge this assumption by demonstrating that preference labels can function as a covert communication channel. We show that even when a neutral student model generates semantically unbiased completions, a biased judge can transmit unintended behavioral traits through preference assignments, which even strengthen across iterative alignment rounds. Our findings suggest that robust oversight in superalignment settings requires mechanisms that can detect and mitigate subliminal preference transmission, particularly when judges may pursue unintended objectives.
Authors: Shuhei Sugiura, Ichiro Takeuchi, Shion Takeno
Abstract: We consider an optimization problem of an expensive-to-evaluate black-box function, in which we can obtain noisy function values in parallel. For this problem, parallel Bayesian optimization (PBO) is a promising approach, which aims to optimize with fewer function evaluations by selecting a diverse input set for parallel evaluation. However, existing PBO methods suffer from poor practical performance or lack theoretical guarantees. In this study, we propose a PBO method, called randomized kriging believer (KB), based on a well-known KB heuristic and inheriting the advantages of the original KB: low computational complexity, a simple implementation, versatility across various BO methods, and applicability to asynchronous parallelization. Furthermore, we show that our randomized KB achieves Bayesian expected regret guarantees. We demonstrate the effectiveness of the proposed method through experiments on synthetic and benchmark functions and emulators of real-world data.
Authors: Hadi Sotoudeh, Payel Mukhopadhyay, Ruben Ohana, Michael McCabe, Neil D. Lawrence, Shirley Ho, Miles Cranmer
Abstract: We investigate the impact of tokeniser pretraining on the accuracy and efficiency of physics emulation. Modern high-resolution simulations produce vast volumes of data spanning diverse physical regimes and scales. Training foundation models to learn the dynamics underlying such data enables the modelling of complex multiphysics phenomena, especially in data-limited settings. The emerging class of physics foundation models typically aims to learn two tasks jointly: (i) extracting compact representations of high-resolution spatiotemporal data, and (ii) capturing governing physical dynamics. However, learning both tasks from scratch simultaneously can impede the effectiveness of either process. We show that pretraining the tokeniser with an autoencoding objective prior to training the dynamics model enhances computational efficiency for physics emulation. Notably, the magnitude of this benefit depends on domain alignment: pretraining on the same physical system as the emulation task yields the largest improvements, while pretraining on other systems provides moderate gains. In-domain pretraining reduces VRMSE by 64% after 10,500 training steps compared to training from scratch. To our knowledge, this is the first systematic investigation of tokeniser pretraining for physics foundation models. We further introduce flexible spatiotemporal compression operations that extend causal convolutions to support runtime-adjustable compression ratios, enabling efficient adaptation to diverse downstream tasks. Our findings provide practical guidance for training efficient physics emulators and highlight the importance of strategic pretraining data selection.
Authors: Joohyung Lee, Kwanhyung Lee, Changhun Kim, Eunho Yang
Abstract: Electronic health records (EHR) are irregular, asynchronous multivariate time series. As time-series foundation models increasingly tokenize events rather than discretizing time, the input layout becomes a key design choice. Grids expose time$\times$variable structure but require imputation or missingness masks, risking error or sampling-policy shortcuts. Point-set tokenization avoids discretization but loses within-variable trajectories and time-local cross-variable context (Fig.1). We restore these priors in STructure-AwaRe (STAR) Set Transformer by adding parameter-efficient soft attention biases: a temporal locality penalty $-|\Delta t|/\tau$ with learnable timescales and a variable-type affinity $B_{s_i,s_j}$ from a learned feature-compatibility matrix. We benchmark 10 depth-wise fusion schedules (Fig.2). On three ICU prediction tasks, STAR-Set achieves AUC/APR of 0.7158/0.0026 (CPR), 0.9164/0.2033 (mortality), and 0.8373/0.1258 (vasopressor use), outperforming regular-grid, event-time grid, and prior set baselines. Learned $\tau$ and $B$ provide interpretable summaries of temporal context and variable interactions, offering a practical plug-in for context-informed time-series models.
Authors: Jiwoo Yoon, Kyumin Choi, Jaewoong Choi
Abstract: Conditional Optimal Transport (COT) problem aims to find a transport map between conditional source and target distributions while minimizing the transport cost. Recently, these transport maps have been utilized in conditional generative modeling tasks to establish efficient mappings between the distributions. However, classical COT inherits a fundamental limitation of optimal transport, i.e., sensitivity to outliers, which arises from the hard distribution matching constraints. This limitation becomes more pronounced in a conditional setting, where each conditional distribution is estimated from a limited subset of data. To address this, we introduce the Conditional Unbalanced Optimal Transport (CUOT) framework, which relaxes conditional distribution-matching constraints through Csisz\'ar divergence penalties while strictly preserving the conditioning marginals. We establish a rigorous formulation of the CUOT problem and derive its dual and semi-dual formulations. Based on the semi-dual form, we propose Conditional Unbalanced Optimal Transport Maps (CUOTM), an outlier-robust conditional generative model built upon a triangular $c$-transform parameterization. We theoretically justify the validity of this parameterization by proving that the optimal triangular map satisfies the $c$-transform relationships. Our experiments on 2D synthetic and image-scale datasets demonstrate that CUOTM achieves superior outlier robustness and competitive distribution-matching performance compared to existing COT-based baselines, while maintaining high sampling efficiency.
Authors: Tatjana Krau, Jorge Mandlmaier, Tobias Damm, Frieder Heieck
Abstract: Reinforcement Learning (RL) has demonstrated strong potential for industrial process control, yet policies trained in simulation often suffer from a significant sim-to-real gap when deployed on physical hardware. This work systematically analyzes how core Markov Decision Process (MDP) design choices -- state composition, target inclusion, reward formulation, termination criteria, and environment dynamics models -- affect this transfer. Using a color mixing task, we evaluate different MDP configurations and mixing dynamics across simulation and real-world experiments. We validate our findings on physical hardware, demonstrating that physics-based dynamics models achieve up to 50% real-world success under strict precision constraints where simplified models fail entirely. Our results provide practical MDP design guidelines for deploying RL in industrial process control.
Authors: Maxwell Miller-Golub, Collin Coil, Kamil Faber, Marcin Pietron, Panpan Zheng, Pasquale Minervini, Roberto Corizzo
Abstract: Cross-entropy loss has long been the standard choice for training deep neural networks, yet it suffers from interpretability limitations, unbounded weight growth, and inefficiencies that can contribute to costly training dynamics. The harmonic loss is a distance-based alternative grounded in Euclidean geometry that improves interpretability and mitigates phenomena such as grokking, or delayed generalization on the test set. However, the study of harmonic loss remains narrow: only Euclidean distance is explored, and no systematic evaluation of computational efficiency or sustainability was conducted. We extend harmonic loss by systematically investigating a broad spectrum of distance metrics as replacements for the Euclidean distance. We comprehensively evaluate distance-tailored harmonic losses on both vision backbones and large language models. Our analysis is framed around a three-way evaluation of model performance, interpretability, and sustainability. On vision tasks, cosine distances provide the most favorable trade-off, consistently improving accuracy while lowering carbon emissions, whereas Bray-Curtis and Mahalanobis further enhance interpretability at varying efficiency costs. On language models, cosine-based harmonic losses improve gradient and learning stability, strengthen representation structure, and reduce emissions relative to cross-entropy and Euclidean heads. Our code is available at: https://anonymous.4open.science/r/rethinking-harmonic-loss-5BAB/.
URLs: https://anonymous.4open.science/r/rethinking-harmonic-loss-5BAB/.
Authors: Kyungryeol Lee, Kyeonghyun Lee, Seongmin Hong, Byung Hyun Lee, Se Young Chun
Abstract: Machine unlearning aims to remove specific outputs from trained models, often at the concept level, such as forgetting all occurrences of a particular celebrity or filtering content via text prompts. However, many undesired outputs, such as an individual's face or generations culturally or factually misinterpreted, cannot often be specified by text prompts. We address this underexplored setting of instance unlearning for outputs that are undesired but unpromptable, where the goal is to forget target outputs selectively while preserving the rest. To this end, we introduce an effective surrogate-based unlearning method that leverages image editing, timestep-aware weighting, and gradient surgery to guide trained diffusion models toward forgetting specific outputs. Experiments on conditional (Stable Diffusion 3) and unconditional (DDPM-CelebA) diffusion models demonstrate that our prompt-free method uniquely unlearns unpromptable outputs, such as faces and culturally inaccurate depictions, with preserved integrity, unlike prompt-based and prompt-free baselines. Our proposed method would serve as a practical hotfix for diffusion model providers to ensure privacy protection and ethical compliance.
Authors: Anna Chistyakova, Mikhail Pautov
Abstract: Black-box adversarial attacks are widely used as tools to test the robustness of deep neural networks against malicious perturbations of input data aimed at a specific change in the output of the model. Such methods, although they remain empirically effective, usually do not guarantee that an adversarial example can be found for a particular model. In this paper, we propose Contract And Conquer (CAC), an approach to provably compute adversarial examples for neural networks in a black-box manner. The method is based on knowledge distillation of a black-box model on an expanding distillation dataset and precise contraction of the adversarial example search space. CAC is supported by the transferability guarantee: we prove that the method yields an adversarial example for the black-box model within a fixed number of algorithm iterations. Experimentally, we demonstrate that the proposed approach outperforms existing state-of-the-art black-box attack methods on ImageNet dataset for different target models, including vision transformers.
Authors: Zegu Zhang, Jian Zhang
Abstract: Variational autoencoders (VAEs) frequently suffer from posterior collapse, where latent variables become uninformative and the approximate posterior degenerates to the prior. Recent work has characterized this phenomenon as a phase transition governed by the spectral properties of the data covariance matrix. In this paper, we propose a fundamentally different approach: instead of avoiding collapse through architectural constraints or hyperparameter tuning, we eliminate the possibility of collapse altogether by leveraging the multiplicity of Gaussian mixture model (GMM) clusterings. We introduce Historical Consensus Training, an iterative selection procedure that progressively refines a set of candidate GMM priors through alternating optimization and selection. The key insight is that models trained to satisfy multiple distinct clustering constraints develop a historical barrier -- a region in parameter space that remains stable even when subsequently trained with a single objective. We prove that this barrier excludes the collapsed solution, and demonstrate through extensive experiments on synthetic and real-world datasets that our method achieves non-collapsed representations regardless of decoder variance or regularization strength. Our approach requires no explicit stability conditions (e.g., $\sigma^{\prime 2} < \lambda_{\max}$) and works with arbitrary neural architectures. The code is available at https://github.com/tsegoochang/historical-consensus-vae.
URLs: https://github.com/tsegoochang/historical-consensus-vae.
Authors: Valentyn Melnychuk, Dennis Frauen, Stefan Feuerriegel
Abstract: State-of-the-art methods for conditional average treatment effect (CATE) estimation make widespread use of representation learning. Here, the idea is to reduce the variance of the low-sample CATE estimation by a (potentially constrained) low-dimensional representation. However, low-dimensional representations can lose information about the observed confounders and thus lead to bias, because of which the validity of representation learning for CATE estimation is typically violated. In this paper, we propose a new, representation-agnostic refutation framework for estimating bounds on the representation-induced confounding bias that comes from dimensionality reduction (or other constraints on the representations) in CATE estimation. First, we establish theoretically under which conditions CATE is non-identifiable given low-dimensional (constrained) representations. Second, as our remedy, we propose a neural refutation framework which performs partial identification of CATE or, equivalently, aims at estimating lower and upper bounds of the representation-induced confounding bias. We demonstrate the effectiveness of our bounds in a series of experiments. In sum, our refutation framework is of direct relevance in practice where the validity of CATE estimation is of importance.
Authors: Benjamin A. T. Grahama, Lauren Brown, Georgios Chochlakis, Morteza Dehghani, Raquel Delerme, Brittany Friedman, Ellie Graeden, Preni Golazizian, Rajat Hebbar, Parsa Hejabi, Aditya Kommineni, Mayag\"uez Salinas, Michael Sierra-Ar\'evalo, Jackson Trager, Nicholas Weller, Shrikanth Narayanan
Abstract: Face-to-face interactions between police officers and the public affect both individual well-being and democratic legitimacy. Many government-public interactions are captured on video, including interactions between police officers and drivers captured on bodyworn cameras (BWCs). New advances in AI technology enable these interactions to be analyzed at scale, opening promising avenues for improving government transparency and accountability. However, for AI to serve democratic governance effectively, models must be designed to include the preferences and perspectives of the governed. This article proposes a community-informed, approach to developing multi-perspective AI tools for government accountability. We illustrate our approach by describing the research project through which the approach was inductively developed: an effort to build AI tools to analyze BWC footage of traffic stops conducted by the Los Angeles Police Department. We focus on the role of social scientists as members of multidisciplinary teams responsible for integrating the perspectives of diverse stakeholders into the development of AI tools in the domain of police -- and government -- accountability.
Authors: Jan Pauls, Max Zimmer, Una M. Kelly, Martin Schwartz, Sassan Saatchi, Philippe Ciais, Sebastian Pokutta, Martin Brandt, Fabian Gieseke
Abstract: We propose a framework for global-scale canopy height estimation based on satellite data. Our model leverages advanced data preprocessing techniques, resorts to a novel loss function designed to counter geolocation inaccuracies inherent in the ground-truth height measurements, and employs data from the Shuttle Radar Topography Mission to effectively filter out erroneous labels in mountainous regions, enhancing the reliability of our predictions in those areas. A comparison between predictions and ground-truth labels yields an MAE / RMSE of 2.43 / 4.73 (meters) overall and 4.45 / 6.72 (meters) for trees taller than five meters, which depicts a substantial improvement compared to existing global-scale maps. The resulting height map as well as the underlying framework will facilitate and enhance ecological analyses at a global scale, including, but not limited to, large-scale forest and biomass monitoring.
Authors: Lang Zeng, Weijing Tang, Zhao Ren, Ying Ding
Abstract: The stochastic gradient descent (SGD) algorithm has been widely used to optimize deep Cox neural network (Cox-NN) by updating model parameters using mini-batches of data. We show that SGD aims to optimize the average of mini-batch partial-likelihood, which is different from the standard partial-likelihood. This distinction requires developing new statistical properties for the global optimizer, namely, the mini-batch maximum partial-likelihood estimator (mb-MPLE). We establish that mb-MPLE for Cox-NN is consistent and achieves the optimal minimax convergence rate up to a polylogarithmic factor. For Cox regression with linear covariate effects, we further show that mb-MPLE is $\sqrt{n}$-consistent and asymptotically normal with asymptotic variance approaching the information lower bound as batch size increases, which is confirmed by simulation studies. Additionally, we offer practical guidance on using SGD, supported by theoretical analysis and numerical evidence. For Cox-NN, we demonstrate that the ratio of the learning rate to the batch size is critical in SGD dynamics, offering insight into hyperparameter tuning. For Cox regression, we characterize the iterative convergence of SGD, ensuring that the global optimizer, mb-MPLE, can be approximated with sufficiently many iterations. Finally, we demonstrate the effectiveness of mb-MPLE in a large-scale real-world application where the standard MPLE is intractable.
Authors: Xichen Guo, Zheng Li, Biwei Huang, Yan Zeng, Zhi Geng, Feng Xie
Abstract: We address the issue of the testability of instrumental variables derived from observational data. Most existing testable implications are centered on scenarios where the treatment is a discrete variable, e.g., instrumental inequality (Pearl, 1995), or where the effect is assumed to be constant, e.g., instrumental variables condition based on the principle of independent mechanisms (Burauel, 2023). However, treatments can often be continuous variables, such as drug dosages or nutritional content levels, and non-constant effects may occur in many real-world scenarios. In this paper, we consider an additive nonlinear, non-constant effects model with unmeasured confounders, in which treatments can be either discrete or continuous, and propose an Auxiliary-based Independence Test (AIT) condition to test whether a variable is a valid instrument. We first show that, under the completeness condition, if the candidate instrument is valid, then the AIT condition holds. Moreover, we illustrate the implications of the AIT condition and demonstrate that, under certain additional conditions, the AIT condition is necessary and sufficient to detect all invalid IVs. We also extend the AIT condition to include covariates and introduce a practical testing algorithm. Experimental results on both synthetic and three different real-world datasets show the effectiveness of our proposed condition.
Authors: Carlos G\"uemes-Palau, Miquel Ferriol-Galm\'es, Jordi Paillisse-Vilanova, Albert L\'opez-Bresc\'o, Pere Barlet-Ros, Albert Cabellos-Aparicio
Abstract: Network simulation is pivotal in network modeling, assisting with tasks ranging from capacity planning to performance estimation. Traditional approaches such as Discrete Event Simulation (DES) face limitations in terms of computational cost and accuracy. This paper introduces RouteNet-Gauss, a novel integration of a testbed network with a Machine Learning (ML) model to address these challenges. By using the testbed as a hardware accelerator, RouteNet-Gauss generates training datasets rapidly and simulates network scenarios with high fidelity to real-world conditions. Experimental results show that RouteNet-Gauss significantly reduces prediction errors by up to 95% and achieves a 488x speedup in inference time compared to state-of-the-art DES-based methods. RouteNet-Gauss's modular architecture is dynamically constructed based on the specific characteristics of the network scenario, such as topology and routing. This enables it to understand and generalize to different network configurations beyond those seen during training, including networks up to 10x larger. Additionally, it supports Temporal Aggregated Performance Estimation (TAPE), providing configurable temporal granularity and maintaining high accuracy in flow performance metrics. This approach shows promise in improving both simulation efficiency and accuracy, offering a valuable tool for network operators.
Authors: Han Qi, Haocheng Yin, Aris Zhu, Yilun Du, Heng Yang
Abstract: We present Generative Predictive Control (GPC), an inference-time method for improving pretrained behavior-cloning policies without retraining. GPC augments a frozen diffusion policy at deployment with an action-conditioned world model trained on expert demonstrations and random exploration rollouts. The world model predicts the consequences of action proposals generated by the diffusion policy and enables lightweight online planning that ranks and refines these proposals through model-based look-ahead. By combining a generative prior with predictive foresight, GPC enables test-time adaptation while keeping the original policy fixed. Across diverse robotic manipulation tasks, including state- and vision-based settings in both simulation and real-world experiments, GPC consistently outperforms standard behavior cloning and compares favorably with other inference-time adaptation baselines.
Authors: Liam Welsh, Udit Grover, Sebastian Jaimungal
Abstract: Climate change is a major threat to the future of humanity, and its impacts are being intensified by excess man-made greenhouse gas emissions. One method governments can employ to control these emissions is to provide firms with emission limits and penalize any excess emissions above the limit. Excess emissions may also be offset by firms who choose to invest in carbon reducing and capturing projects. These projects generate offset credits which can be submitted to a regulating agency to offset a firm's excess emissions, or they can be traded with other firms. In this work, we characterize the finite-agent Nash equilibrium for offset credit markets. As computing Nash equilibria is an NP-hard problem, we utilize the modern reinforcement learning technique Nash-DQN to efficiently estimate the market's Nash equilibria. We demonstrate not only the validity of employing reinforcement learning methods applied to climate themed financial markets, but also the significant financial savings emitting firms may achieve when abiding by the Nash equilibria through numerical experiments.
Authors: Bernardo Marenco, Paola Bermolen, Marcelo Fiori, Federico Larroca, Gonzalo Mateos
Abstract: Modeling of intricate relational patterns has become a cornerstone of contemporary statistical research and related data science fields. Networks, represented as graphs, offer a natural framework for this analysis. This paper extends the Random Dot Product Graph (RDPG) model to accommodate weighted graphs, markedly broadening the model's scope to scenarios where edges exhibit heterogeneous weight distributions. We propose a nonparametric weighted (W)RDPG model that assigns a sequence of latent positions to each node. Inner products of these nodal vectors specify the moments of their incident edge weights' distribution via moment-generating functions. In this way, and unlike prior art, the WRDPG can discriminate between weight distributions that share the same mean but differ in other higher-order moments. We derive statistical guarantees for an estimator of the nodal's latent positions adapted from the workhorse adjacency spectral embedding, establishing its consistency and asymptotic normality. We also contribute a generative framework that enables sampling of graphs that adhere to a (prescribed or data-fitted) WRDPG, facilitating, e.g., the analysis and testing of observed graph metrics using judicious reference distributions. The paper is organized to formalize the model's definition, the estimation (or nodal embedding) process and its guarantees, as well as the methodologies for generating weighted graphs, all complemented by illustrative and reproducible examples showcasing the WRDPG's effectiveness in various network analytic applications.
Authors: Umberto Casti, Giacomo Baggio, Sandro Zampieri, Fabio Pasqualetti
Abstract: A key claim in recent work on Selective State Space Models is that selectivity, the ability to focus on relevant information while filtering irrelevant inputs, requires breaking the Linear Time-Invariant (LTI) property through time-varying dynamics. We challenge this claim by demonstrating that LTI systems can achieve selectivity when designed using principles from geometric control. We introduce the Geometric SSM, in which different input patterns excite distinct invariant subspaces of the dynamics. Unlike Mamba's memoryless selection mechanism, our approach employs a dynamic residual generator that maintains temporal memory, enabling recognition of multi-token patterns without time-varying system matrices. The Geometric SSM achieves near-perfect performance on a novel extended induction head task where Mamba fails, while preserving efficient FFT-based training. Our results demonstrate that geometric control theory can inform the design of novel selective sequence models that combine theoretical rigor with practical efficiency.
Authors: Aida Kostikova, Zhipin Wang, Deidamea Bajri, Ole P\"utz, Benjamin Paa{\ss}en, Steffen Eger
Abstract: Large language model (LLM) research has grown rapidly, along with increasing concern about their limitations. In this survey, we conduct a data-driven, semi-automated review of research on limitations of LLMs (LLLMs) from 2022 to early 2025 using a bottom-up approach. From a corpus of 250,000 ACL and arXiv papers, we identify 14,648 relevant papers using keyword filtering, LLM-based classification, validated against expert labels, and topic clustering (via two approaches, HDBSCAN+BERTopic and LlooM). We find that the share of LLM-related papers increases over fivefold in ACL and nearly eightfold in arXiv between 2022 and 2025. Since 2022, LLLMs research grows even faster, reaching over 30% of LLM papers by 2025. Reasoning remains the most studied limitation, followed by generalization, hallucination, bias, and security. The distribution of topics in the ACL dataset stays relatively stable over time, while arXiv shifts toward security risks, alignment, hallucinations, knowledge editing, and multimodality. We offer a quantitative view of trends in LLLMs research and release a dataset of annotated abstracts and a validated methodology, available at: https://github.com/a-kostikova/LLLMs-Survey.
Authors: Tom Danino, Nahum Shimkin
Abstract: Multi-agent reinforcement learning (MARL) methods have achieved state-of-the-art results on a range of multi-agent tasks. Yet, MARL algorithms typically require significantly more environment interactions than their single-agent counterparts to converge, a problem exacerbated by the difficulty in exploring over a large joint action space and the high variance intrinsic to MARL environments. To tackle these issues, we propose a novel algorithm that combines a decomposed centralized critic with decentralized ensemble learning, incorporating several key contributions. The main component in our scheme is a selective exploration method that leverages ensemble kurtosis. We extend the global decomposed critic with a diversity-regularized ensemble of individual critics and utilize its excess kurtosis to guide exploration toward high-uncertainty states and actions. To improve sample efficiency, we train the centralized critic with a novel truncated variation of the TD($\lambda$) algorithm, enabling efficient off-policy learning with reduced variance. On the actor side, our suggested algorithm adapts the mixed samples approach to MARL, mixing on-policy and off-policy loss functions for training the actors. This approach balances between stability and efficiency and outperforms purely off-policy learning. The evaluation shows our method outperforms state-of-the-art baselines on standard MARL benchmarks, including a variety of SMAC II maps.
Authors: Nadav Kunievsky, James A. Evans
Abstract: People judge interactions with large language models (LLMs) as successful when outputs match what they want, not what they type. Yet LLMs are trained to predict the next token solely from text input, not underlying intent. Because written language is an imperfect proxy for intent, and correlations between phrasing and desired outcomes can break down in training data, models that rely too heavily on surface cues may respond inconsistently to semantically equivalent prompts. This makes it essential to evaluate whether LLMs can reliably infer user intent-especially in high-stakes settings where robustness and generalization are critical. We introduce a formal framework for assessing intent comprehension in LLMs: whether a model demonstrates robust understanding of user intent by producing consistent outputs across semantically equivalent prompts while differentiating between prompts with distinct intents. Our evaluation approach is based on a variance decomposition of model responses into three components: variability due to user intent, user articulation, and model uncertainty. Models that understand what users want, and are not overly sensitive to textual cues, should attribute most output variance to intent differences, rather than articulation style. Applying this framework across diverse domains, we find that, within the five LLaMA and Gemma models we evaluate, larger models typically assign a greater share of variance to intent, indicating stronger comprehension of intent, although gains are uneven and often modest with increasing model size. These results motivate moving beyond accuracy-only benchmarks toward semantic diagnostics that directly assess whether models understand what users intend.
Authors: Peibo Li, Shuang Ao, Hao Xue, Yang Song, Maarten de Rijke, Johan Barth\'elemy, Tomasz Bednarz, Flora D. Salim
Abstract: Advancing large language models (LLMs) for the next point-of-interest (POI) recommendation task faces two fundamental challenges: (i) although existing methods produce semantic IDs that incorporate semantic information, their topology-blind indexing fails to preserve semantic continuity, meaning that proximity in ID values does not mirror the coherence of the underlying semantics; and (ii) supervised fine-tuning (SFT)-based methods restrict model outputs to top-1 predictions. These approaches suffer from "answer fixation" and neglect the need for top-k ranked lists and reasoning due to the scarcity of supervision. We propose Refine-POI, a framework that addresses these challenges through topology-aware ID generation and reinforcement fine-tuning. First, we introduce a hierarchical self-organizing map (SOM) quantization strategy to generate semantic IDs, ensuring that coordinate proximity in the codebook reflects semantic similarity in the latent space. Second, we employ a policy-gradient framework to optimize the generation of top-k recommendation lists, liberating the model from strict label matching. Extensive experiments on three real-world datasets demonstrate that Refine-POI significantly outperforms state-of-the-art baselines, effectively synthesizing the reasoning capabilities of LLMs with the representational fidelity required for accurate and explainable next-POI recommendation.
Authors: Luke Rivard, Sun Sun, Hongyu Guo, Wenhu Chen, Yuntian Deng
Abstract: We introduce NeuralOS, a neural framework that simulates graphical user interfaces (GUIs) of operating systems by directly predicting screen frames in response to user inputs such as mouse movements, clicks, and keyboard events. NeuralOS combines a recurrent neural network (RNN), which tracks computer state, with a diffusion-based neural renderer that generates screen images. The model is trained on a dataset of Ubuntu XFCE recordings, which include both randomly generated interactions and realistic interactions produced by AI agents. Experiments show that NeuralOS successfully renders realistic GUI sequences, accurately captures mouse interactions, and reliably predicts state transitions like application launches. Beyond reproducing existing systems, NeuralOS shows that synthesized training data can teach the model to simulate applications that were never installed, as illustrated by a Doom application, and suggests a path toward learning user interfaces purely from synthetic demonstrations.
Authors: Orion Weller, Kathryn Ricci, Marc Marone, Antoine Chaffin, Dawn Lawrie, Benjamin Van Durme
Abstract: The large language model (LLM) community focuses almost exclusively on decoder-only language models, since they are easier to use for text generation. However, a large subset of the community still uses encoder-only models for tasks such as classification or retrieval. Previous work has attempted to compare these architectures, but is forced to make comparisons with models that have different numbers of parameters, training techniques, and datasets. We introduce the SOTA open-data Ettin suite of models: paired encoder-only and decoder-only models ranging from 17 million parameters to 1 billion, trained on up to 2 trillion tokens. Using the same recipe for both encoder-only and decoder-only models produces SOTA recipes in both categories for their respective sizes, beating ModernBERT as an encoder and Llama 3.2 and SmolLM2 as decoders. Like previous work, we find that encoder-only models excel at classification and retrieval tasks while decoders excel at generative tasks. However, we show that adapting a decoder model to encoder tasks (and vice versa) through continued training is subpar compared to using only the reverse objective (i.e. a 400M encoder outperforms a 1B decoder on MNLI, and vice versa for generative tasks). We open-source all artifacts of this study including training data, training order segmented by checkpoint, and 200+ checkpoints to allow future work to analyze or extend all aspects of training.
Authors: Ondrej Bohdal, Mete Ozay, Jijoong Moon, Kyeng-Hun Lee, Hyeonmok Ko, Umberto Michieli
Abstract: Adapter parameters provide a mechanism to modify the behavior of machine learning models and have gained significant popularity in the context of large language models (LLMs) and generative AI. These parameters can be merged to support multiple tasks via a process known as task merging. However, prior work on merging in LLMs, particularly in natural language processing, has been limited to scenarios where each test example addresses only a single task. In this paper, we focus on on-device settings and study the problem of text-based compositional multi-tasking, where each test example involves the simultaneous execution of multiple tasks. For instance, generating a translated summary of a long text requires solving both translation and summarization tasks concurrently. To facilitate research in this setting, we propose a benchmark comprising four practically relevant compositional tasks. We also present an efficient method (Learnable Calibration) tailored for on-device applications, where computational resources are limited, emphasizing the need for solutions that are both resource-efficient and high-performing. Our contributions lay the groundwork for advancing the capabilities of LLMs in real-world multi-tasking scenarios, expanding their applicability to complex, resource-constrained use cases.
Authors: Sayan Nag, K J Joseph, Koustava Goswami, Vlad I Morariu, Balaji Vasan Srinivasan
Abstract: Evaluating graphic designs involves assessing it from multiple facets like alignment, composition, aesthetics and color choices. Evaluating designs in a holistic way involves aggregating feedback from individual expert reviewers. Towards this, we propose an Agentic Design Review System (AgenticDRS), where multiple agents collaboratively analyze a design, orchestrated by a meta-agent. A novel in-context exemplar selection approach based on graph matching and a unique prompt expansion method plays central role towards making each agent design aware. Towards evaluating this framework, we propose DRS-BENCH benchmark. Thorough experimental evaluation against state-of-the-art baselines adapted to the problem setup, backed-up with critical ablation experiments brings out the efficacy of Agentic-DRS in evaluating graphic designs and generating actionable feedback. We hope that this work will attract attention to this pragmatic, yet under-explored research direction.
Authors: Orion Weller, Michael Boratko, Iftekhar Naim, Jinhyuk Lee
Abstract: Vector embeddings have been tasked with an ever-increasing set of retrieval tasks over the years, with a nascent rise in using them for reasoning, instruction-following, coding, and more. These new benchmarks push embeddings to work for any query and any notion of relevance that could be given. While prior works have pointed out theoretical limitations of vector embeddings, there is a common assumption that these difficulties are exclusively due to unrealistic queries, and those that are not can be overcome with better training data and larger models. In this work, we demonstrate that we may encounter these theoretical limitations in realistic settings with extremely simple queries. We connect known results in learning theory, showing that the number of top-k subsets of documents capable of being returned as the result of some query is limited by the dimension of the embedding. We empirically show that this holds true even if we directly optimize on the test set with free parameterized embeddings. Using free embeddings, we then demonstrate that returning all pairs of documents requires a relatively high dimension. We then create a realistic dataset called LIMIT that stress tests embedding models based on these theoretical results, and observe that even state-of-the-art models fail on this dataset despite the simple nature of the task. Our work shows the limits of embedding models under the existing single vector paradigm and calls for future research to develop new techniques that can resolve this fundamental limitation.
Authors: Lea Kunkel
Abstract: Flow Matching, a promising approach in generative modeling, has recently gained popularity. Relying on ordinary differential equations, it offers a simple and flexible alternative to diffusion models, which are currently the state-of-the-art. Despite its empirical success, the mathematical understanding of its statistical power so far is very limited. This is largely due to the sensitivity of theoretical bounds to the Lipschitz constant of the vector field which drives the ODE. In this work, we study the assumptions that lead to controlling this dependency. Based on these results, we derive a convergence rate for the Wasserstein $1$ distance between the estimated distribution and the target distribution which improves previous results in high dimensional setting. This rate applies to certain classes of unbounded distributions and particularly does not require $\log$-concavity.
Authors: Haoyang Zheng, Xinyang Liu, Cindy Xiangrui Kong, Nan Jiang, Zheyuan Hu, Weijian Luo, Wei Deng, Guang Lin
Abstract: Fast and high-quality language generation is the holy grail that people pursue in the age of AI. In this work, we introduce Discrete Diffusion Divergence Instruct (DiDi-Instruct), a training-based method that initializes from a pre-trained diffusion large language model (dLLM) and distills a few-step student for fast generation. The model distilled with DiDi-Instruct matches or surpasses its dLLM teacher and the GPT-2 baseline while providing up to 64$\times$ acceleration. The theoretical foundation of DiDi-Instruct is a novel framework based on integral KL-divergence minimization, which leads to a practical training algorithm. We further introduce grouped reward normalization, intermediate-state matching, and the reward-guided ancestral sampler to improve training stability, model coverage, and inference quality. On the OpenWebText benchmark, DiDi-Instruct achieves perplexity ranging from 62.2 (8 NFEs) to 18.4 (128 NFEs), outperforming prior accelerated dLLMs and the GPT-2 baseline. These gains incur a negligible entropy loss (around $1$%) and reduce additional training wall-clock time by more than $20\times$ compared to competing dLLM distillation methods. We further validate the robustness and effectiveness of DiDi-Instruct through extensive ablation studies, model scaling, downstream task evaluations, and unconditional protein sequence generation. In conclusion, DiDi-Instruct enables efficient and effective distillation for language generation in the blink of an eye.
Authors: Sattwik Basu, Chaitanya Amballa, Zhongweiyang Xu, Jorge Van\v{c}o Sampedro, Srihari Nelakuditi, Romit Roy Choudhury
Abstract: We consider a class of inverse problems characterized by forward operators that are partially specified, non-smooth, and non-differentiable. Although generative inverse solvers have made significant progress, we find that these forward operators introduce a distinct set of challenges. As a concrete instance, we consider the problem of reconstructing spatial layouts, such as floorplans, from human movement trajectories, where the underlying path-generation process is inherently non-differentiable and only partially known. In such problems, direct likelihood-based guidance becomes unstable, since the underlying path-planning process does not provide reliable gradients. We break-away from existing diffusion-based posterior samplers and reformulate likelihood-based guidance in a smoother embedding space. This embedding space is learned using a contrastive objective to bring compatible trajectory-floorplan pairs close together while pushing mismatched pairs apart. We show that this surrogate likelihood score in the embedding space provides a valid approximation to the true likelihood score, making it possible to steer the denoising process towards the posterior. Across extensive experiments, our model CoGuide produces more consistent reconstructions and is more robust than existing inverse-solvers and guided diffusion. Beyond spatial mapping, we show that our method can be applied more broadly, suggesting a route toward solving generalized blind inverse problems using diffusion models.
Authors: Ran Canetti, Ephraim Linder, Connor Wagaman
Abstract: We initiate an investigation of learning tasks in a setting where the learner is given access to two competing provers, only one of which is honest. Specifically, we consider the power of such learners in assessing purported properties of opaque models. Following prior work in complexity theory that considers the power of competing provers in various settings, we call this setting refereed learning. After formulating a general definition of refereed learning tasks, we show refereed learning protocols that obtain a level of accuracy that far exceeds what is obtainable at comparable cost without provers, or even with a single prover. We concentrate on the task of choosing the better one out of two black-box models, with respect to some ground truth. While we consider a range of parameters, perhaps our most notable result is in the high-precision range: For all $\varepsilon>0$ and ambient dimension $d$, our learner makes only one query to the ground truth function, communicates only $(1+\frac{1}{\varepsilon^2})\cdot\text{poly}(d)$ bits with the provers, and outputs a model whose loss is within a multiplicative factor of $(1+\varepsilon)$ of the best model's loss. Obtaining comparable loss with a single prover would require the learner to access the ground truth at almost all of the points in the domain. We also present lower bounds that demonstrate the optimality of our protocols in a number of respects, including prover complexity, number of samples, and need for query access.
Authors: Christian Maurer, Snehal Jauhri, Sophie Lueth, Georgia Chalvatzaki
Abstract: Comprehensive visual, geometric, and semantic understanding of a 3D scene is crucial for successful execution of robotic tasks, especially in unstructured and complex environments. Additionally, to make robust decisions, it is necessary for the robot to evaluate the reliability of perceived information. While recent advances in 3D neural feature fields have enabled robots to leverage features from pretrained foundation models for tasks such as language-guided manipulation and navigation, existing methods suffer from two critical limitations: (i) they are typically scene-specific, and (ii) they lack the ability to model uncertainty in their predictions. We present UniFField, a unified uncertainty-aware neural feature field that combines visual, semantic, and geometric features in a single generalizable representation while also predicting uncertainty in each modality. Our approach, which can be applied zero shot to any new environment, incrementally integrates RGB-D images into our voxel-based feature representation as the robot explores the scene, simultaneously updating uncertainty estimation. We evaluate our uncertainty estimations to accurately describe the model prediction errors in scene reconstruction and semantic feature prediction. Furthermore, we successfully leverage our feature predictions and their respective uncertainty for an active object search task using a mobile manipulator robot, demonstrating the capability for robust decision-making.
Authors: Henrique Assump\c{c}\~ao, Diego Ferreira, Leandro Campos, Fabricio Murai
Abstract: We introduce CodeEvolve, an open-source framework that combines large language models (LLMs) with evolutionary search to synthesize high-performing algorithmic solutions. CodeEvolve couples an islands-based genetic algorithm with modular LLM orchestration, using execution feedback and task-specific metrics to guide selection and variation. Exploration and exploitation are balanced through context-aware recombination, adaptive meta-prompting, and targeted refinement of promising solutions. We evaluate CodeEvolve on benchmarks used to assess Google DeepMind's AlphaEvolve, and include direct comparisons with popular open-source frameworks for algorithmic discovery and heuristic design. Our results show that CodeEvolve achieves state-of-the-art (SOTA) performance on several tasks, with open-weight models often matching or exceeding closed-source baselines at a fraction of the compute cost. We provide extensive ablations, practical hyperparameter guidance, and release our framework and experimental results at https://github.com/inter-co/science-codeevolve.
Authors: Nivar Anwer (Georgia Institute of Technology, USA), Ezequiel L\'opez-Rubio (University of M\'alaga, Spain,IBIMA Plataforma BIONAND, Spain), David Elizondo (De Montfort University, United Kingdom), Rafael M. Luque-Baena (University of M\'alaga, Spain,IBIMA Plataforma BIONAND, Spain)
Abstract: The analysis and control of stochastic dynamical systems rely on probabilistic models such as (continuous-space) Markov decision processes, but large or continuous state spaces make exact analysis intractable and call for principled quantitative abstraction. This work develops a unified theory of such abstraction by integrating category theory, coalgebra, quantitative logic, and optimal transport, centred on a canonical $\varepsilon$-quotient of the behavioral pseudo-metric with a universal property: among all abstractions that collapse behavioral differences below $\varepsilon$, it is the most detailed, and every other abstraction achieving the same discounted value-loss guarantee factors uniquely through it. Categorically, a quotient functor $Q_\varepsilon$ from a category of probabilistic systems to a category of metric specifications admits, via the Special Adjoint Functor Theorem, a right adjoint $R_\varepsilon$, yielding an adjunction $Q_\varepsilon \dashv R_\varepsilon$ that formalizes a duality between abstraction and realization; logically, a quantitative modal $\mu$-calculus with separate reward and transition modalities is shown, for a broad class of systems, to be expressively complete for the behavioral pseudo-metric, with a countable fully abstract fragment suitable for computation. The theory is developed coalgebraically over Polish spaces and the Giry monad and validated on finite-state models using optimal-transport solvers, with experiments corroborating the predicted contraction properties and structural stability and aligning with the theoretical value-loss bounds, thereby providing a rigorous foundation for quantitative state abstraction and representation learning in probabilistic domains.
Authors: Atsuyuki Miyai, Mashiro Toyooka, Takashi Otonari, Zaiying Zhao, Kiyoharu Aizawa
Abstract: Understanding the current capabilities and risks of AI Scientist systems (autoresearch) is essential for ensuring trustworthy and sustainable AI-driven scientific progress while preserving the integrity of the academic ecosystem. To this end, we develop Jr. AI Scientist, a state-of-the-art autonomous AI scientist system that mimics the core research workflow of a novice student researcher: Given the baseline paper from the human mentor, it analyzes its limitations, formulates novel hypotheses for improvement, iteratively experiments until improvements are achieved, and writes a paper with the results. Unlike previous approaches that assume full automation or operate on small-scale code, Jr. AI Scientist follows a well-defined research workflow and leverages modern coding agents to handle complex, multi-file implementations, leading to scientifically valuable contributions. Through our experiments, the Jr. AI Scientist successfully generated new research papers that build upon real NeurIPS, IJCV, and ICLR works by proposing and implementing novel methods. For evaluation, we conducted automated assessments using AI Reviewers, author-led evaluations, and submissions to Agents4Science, a venue dedicated to AI-driven contributions. The findings demonstrate that Jr. AI Scientist generates papers receiving higher review scores by DeepReviewer than existing fully automated systems. Nevertheless, we identify important limitations from the author evaluation and the Agents4Science reviews, indicating the potential risks of directly applying current AI Scientist systems and key challenges for future research. Finally, we comprehensively report various risks identified during development. We believe this study clarifies the current role and limitations of AI Scientist systems, offering insights into the areas that still require human expertise and the risks that may emerge as these systems evolve.
Authors: Roman Naeem, David Hagerman, Jennifer Alv\'en, Fredrik Kahl
Abstract: Tubular tree structures such as blood vessels and lung airways are central to many clinical tasks, including diagnosis, treatment planning, and surgical navigation. Accurate centerline extraction with correct topology is essential, as missing small branches can lead to incomplete assessments or overlooked abnormalities. We propose RefTr, a 3D image-to-graph framework that generates vascular centerlines via recurrent refinement of confluent trajectories. RefTr adopts a Transformer-based Producer-Refiner architecture in which the Producer predicts candidate trajectories and a shared Refiner iteratively refines them toward the target branches. The confluent trajectory representation enables whole-branch refinement while explicitly enforcing valid topology. This recurrent scheme improves precision and reduces decoder parameters by 2.4x compared to the state-of-the-art. We further introduce an efficient non-maximum suppression algorithm for spatial tree graphs to merge duplicate branches and extend evaluation metrics to be radius-aware for robust comparison. Experiments on multiple public datasets demonstrate stronger overall performance, faster inference, and substantially fewer parameters, highlighting the effectiveness of RefTr for 3D vascular tree analysis.
Authors: Daniel Mittermaier, Tobias Bohne, Martin Hofer, Daniel Racek
Abstract: Predictions of fatalities from violent conflict on the PRIO-GRID-month (pgm) level are characterized by high levels of uncertainty, limiting their usefulness in practical applications. We discuss the two main sources of uncertainty for this prediction task, the nature of violent conflict and data limitations, embedding conflict prediction in the wider literature on uncertainty quantification in machine learning. Based on this, we develop a strategy to quantify uncertainty in conflict forecasting, shifting from traditional point predictions to full predictive distributions. Our approach combines multiple tree-based classifiers and distributional regressors in a custom AutoML setup, estimating distributions for each pgm individually. We also test the integration of regional models in spatial ensembles as a potential avenue to reduce uncertainty by lowering data requirements and accounting for systematic differences between conflict contexts. The models are able to consistently outperform a suite of benchmarks derived from conflict history in predictions up to one year in advance. Marginal differences in model-wide metrics emphasize the need to understand their behavior for a given prediction problem, in this case characterized by extremely high zero-inflatedness. Adressing this, we compliment our evaluation with a simulation experiment, which demonstrates that our models reflect meaningful performance improvements, which can be traced back to conflict-affected regions. Lastly, we show that the integration of regional models does not decrease performance, opening avenues to integrate additional data sources in the future.
Authors: H. Li, J. Sun, Z. Zhang
Abstract: We consider operator learning for efficiently solving parametric non-self-adjoint eigenvalue problems. To overcome the spectral instability and mode switching associated with non-self-adjoint operators, we choose to learn the eigenspace rather than individual eigenfunctions. In particular, we propose a Deep Eigenspace Network (DEN) architecture integrating Fourier Neural Operators, geometry-adaptive POD bases, and explicit banded cross-mode mixing mechanism to capture complex spectral dependencies. We apply DEN to the non-self-adjoint Steklov eigenvalue problem and prove the Lipschitz continuity of the eigenspace with respect to the parameter. Furthermore, we derive error bounds for the eigenvalues. Numerical experiments validate that DEN is highly effective and efficient.
Authors: Valentine Olanubi (University of Alabama, Department of Mathematics), Phineas Agar (University of Alabama, Department of Mathematics), Brendan Ames (University of Southampton, School of Mathematical Sciences)
Abstract: We consider the densest submatrix problem, which seeks the submatrix of fixed size of a given binary matrix that contains the most nonzero entries. This problem is a natural generalization of fundamental problems in combinatorial optimization, e.g., the densest subgraph, maximum clique, and maximum edge biclique problems, and has wide application the study of complex networks. Much recent research has focused on the development of sufficient conditions for exact solution of the densest submatrix problem via convex relaxation. The vast majority of these sufficient conditions establish identification of the densest submatrix within a graph containing exactly one large dense submatrix hidden by noise. The assumptions of these underlying models are not observed in real-world networks, where the data may correspond to a matrix containing many dense submatrices of varying sizes. We extend and generalize these results to the more realistic setting where the input matrix may contain \emph{many} large dense subgraphs. Specifically, we establish sufficient conditions under which we can expect to solve the densest submatrix problem in polynomial time for random input matrices sampled from a generalization of the stochastic block model. Moreover, we also provide sufficient conditions for perfect recovery under a deterministic adversarial. Numerical experiments involving randomly generated problem instances and real-world collaboration and communication networks are used empirically to verify the theoretical phase-transitions to perfect recovery given by these sufficient conditions.
Authors: Andr\'es Carofilis, Sergio Burdisso, Esa\'u Villatoro-Tello, Shashi Kumar, Kadri Hacioglu, Srikanth Madikeri, Pradeep Rangappa, Manjunath K E, Petr Motlicek, Shankar Venkatesan, Andreas Stolcke
Abstract: Adapting large language model (LLM)-based automatic speech recognition (ASR) systems to new domains using text-only data is a significant yet underexplored challenge. Standard fine-tuning of the LLM on the target domain text often disrupts the critical alignment between the speech and text modality learned by the projector, degrading performance. We introduce a novel text-only adaptation method that frames this process as a text denoising task. Our approach trains the LLM to recover clean transcripts from noisy inputs. This process effectively adapts the model to a target domain while preserving cross-modal alignment. Our solution is lightweight, requiring no architectural changes or additional parameters. Extensive evaluation on two datasets demonstrates up to 22.1% relative improvement, outperforming recent state-of-the-art text-only adaptation methods.
Authors: Zelai Xu, Zhexuan Xu, Ruize Zhang, Chunyang Zhu, Shi Yu, Weilin Liu, Quanlu Zhang, Wenbo Ding, Chao Yu, Yu Wang
Abstract: Recent advancements in Large Language Models (LLMs) have largely focused on depth scaling, where a single agent solves long-horizon problems with multi-turn reasoning and tool use. However, as tasks grow broader, the key bottleneck shifts from individual competence to organizational capability. In this work, we explore a complementary dimension of width scaling with multi-agent systems to address broad information seeking. Existing multi-agent systems often rely on hand-crafted workflows and turn-taking interactions that fail to parallelize work effectively. To bridge this gap, we propose WideSeek-R1, a lead-agent-subagent framework trained via multi-agent reinforcement learning (MARL) to synergize scalable orchestration and parallel execution. By utilizing a shared LLM with isolated contexts and specialized tools, WideSeek-R1 jointly optimizes the lead agent and parallel subagents on a curated dataset of 20k broad information-seeking tasks. Extensive experiments show that WideSeek-R1-4B achieves an item F1 score of 40.0% on the WideSearch benchmark, which is comparable to the performance of single-agent DeepSeek-R1-671B. Furthermore, WideSeek-R1-4B exhibits consistent performance gains as the number of parallel subagents increases, highlighting the effectiveness of width scaling.
Authors: Xinwu Ye, Yicheng Mao, Jia Zhang, Yimeng Liu, Li Hao, Fang Wu, Zhiwei Li, Yuxuan Liao, Zehong Wang, Zhiyuan Liu, Zhenfei Yin, Li Yuan, Philip Torr, Huan Sun, Xiangxiang Zeng, Mengdi Wang, Le Cong, Shenghua Gao, Xiangru Tang
Abstract: Chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) in natural language to perform complex reasoning. However, chemical reasoning is inherently continuous and structural, and forcing it into discrete linguistic tokens introduces a fundamental representation mismatch that constrains both efficiency and performance. We introduce LatentChem, a latent reasoning interface that decouples chemical computation from textual generation, enabling models to perform multi-step reasoning directly in continuous latent space while emitting language only for final outputs. Remarkably, we observe a consistent emergent behavior: when optimized solely for task success, models spontaneously internalize reasoning, progressively abandoning verbose textual derivations in favor of implicit latent computation. This shift is not merely stylistic but computationally advantageous. Across diverse chemical reasoning benchmarks, LatentChem achieves a 59.88\% non-tie win rate over strong CoT-based baselines on ChemCoTBench, while delivering a 10.84$\times$ average inference speedup. Our results provide empirical evidence that chemical reasoning is more naturally and effectively realized as continuous latent dynamics rather than discretized linguistic trajectories.
Authors: Markus Gross, Hans-Martin Rieser
Abstract: Finding optimal measurement operators is crucial for the performance of quantum reservoir computers (QRCs), since they employ a fixed quantum feature map. We formulate the training of both stateless (quantum extreme learning machines, QELMs) and stateful (memory dependent) QRCs in the framework of kernel ridge regression. We thus extend the kernel viewpoint of supervised quantum models to recurrent QRCs by deriving an exact Hilbert--Schmidt kernel representation of the optimal readout observable on history space. This approach renders an optimal measurement operator that minimizes prediction error for a given reservoir and training dataset. For large qubit numbers, this method is more efficient than the conventional training of QRCs. We discuss efficiency and practical implementation strategies, including Pauli basis decomposition and operator diagonalization, to adapt the optimal observable to hardware constraints. To demonstrate the effectiveness of this approach, we present numerical experiments on image classification and time series prediction tasks, including chaotic and strongly non-Markovian systems. The developed method can also be applied to other quantum machine learning models.
Authors: Shih-Fang Chen, Jun-Cheng Chen, I-Hong Jhuo, Yen-Yu Lin
Abstract: The human visual system tracks objects by integrating current observations with previously observed information, adapting to target and scene changes, and reasoning about occlusion at fine granularity. In contrast, recent generic object trackers are often optimized for training targets, which limits robustness and generalization in unseen scenarios, and their occlusion reasoning remains coarse, lacking detailed modeling of occlusion patterns. To address these limitations in generalization and occlusion perception, we propose GOT-JEPA, a model-predictive pretraining framework that extends JEPA from predicting image features to predicting tracking models. Given identical historical information, a teacher predictor generates pseudo-tracking models from a clean current frame, and a student predictor learns to predict the same pseudo-tracking models from a corrupted version of the current frame. This design provides stable pseudo supervision and explicitly trains the predictor to produce reliable tracking models under occlusions, distractors, and other adverse observations, improving generalization to dynamic environments. Building on GOT-JEPA, we further propose OccuSolver to enhance occlusion perception for object tracking. OccuSolver adapts a point-centric point tracker for object-aware visibility estimation and detailed occlusion-pattern capture. Conditioned on object priors iteratively generated by the tracker, OccuSolver incrementally refines visibility states, strengthens occlusion handling, and produces higher-quality reference labels that progressively improve subsequent model predictions. Extensive evaluations on seven benchmarks show that our method effectively enhances tracker generalization and robustness.
Authors: Brandon Yee, Wilson Collins, Maximilian Rutkowski
Abstract: We extend the Prometheus framework for unsupervised phase transition discovery from 2D classical systems to 3D classical and quantum many-body systems, addressing scalability in higher dimensions and generalization to quantum fluctuations. For the 3D Ising model ($L \leq 32$), the framework detects the critical temperature within 0.01\% of literature values ($T_c/J = 4.511 \pm 0.005$) and extracts critical exponents with $\geq 70\%$ accuracy ($\beta = 0.328 \pm 0.015$, $\gamma = 1.24 \pm 0.06$, $\nu = 0.632 \pm 0.025$), correctly identifying the 3D Ising universality class via $\chi^2$ comparison ($p = 0.72$) without analytical guidance. For quantum systems, we developed quantum-aware VAE (Q-VAE) architectures using complex-valued wavefunctions and fidelity-based loss. Applied to the transverse field Ising model, we achieve 2\% accuracy in quantum critical point detection ($h_c/J = 1.00 \pm 0.02$) and successfully discover ground state magnetization as the order parameter ($r = 0.97$). Notably, for the disordered transverse field Ising model, we detect exotic infinite-randomness criticality characterized by activated dynamical scaling $\ln \xi \sim |h - h_c|^{-\psi}$, extracting a tunneling exponent $\psi = 0.48 \pm 0.08$ consistent with theoretical predictions ($\psi = 0.5$). This demonstrates that unsupervised learning can identify qualitatively different types of critical behavior, not just locate critical points. Our systematic validation across classical thermal transitions ($T = 0$ to $T > 0$) and quantum phase transitions ($T = 0$, varying $h$) establishes that VAE-based discovery generalizes across fundamentally different physical domains, providing robust tools for exploring phase diagrams where analytical solutions are unavailable.
Authors: Kwanghee Choi, Eunjung Yeo, Cheol Jun Cho, David Harwath, David R. Mortensen
Abstract: Self-supervised speech models (S3Ms) are known to encode rich phonetic information, yet how this information is structured remains underexplored. We conduct a comprehensive study across 96 languages to analyze the underlying structure of S3M representations, with particular attention to phonological vectors. We first show that there exist linear directions within the model's representation space that correspond to phonological features. We further demonstrate that the scale of these phonological vectors correlate to the degree of acoustic realization of their corresponding phonological features in a continuous manner. For example, the difference between [d] and [t] yields a voicing vector: adding this vector to [p] produces [b], while scaling it results in a continuum of voicing. Together, these findings indicate that S3Ms encode speech using phonologically interpretable and compositional vectors, demonstrating phonological vector arithmetic. All code and interactive demos are available at https://github.com/juice500ml/phonetic-arithmetic .
Authors: Jan Pauls, Karsten Schr\"odter, Sven Ligensa, Martin Schwartz, Berkant Turan, Max Zimmer, Sassan Saatchi, Sebastian Pokutta, Philippe Ciais, Fabian Gieseke
Abstract: Forest monitoring is critical for climate change mitigation. However, existing global tree height maps provide only static snapshots and do not capture temporal forest dynamics, which are essential for accurate carbon accounting. We introduce ECHOSAT, a global and temporally consistent tree height map at 10 m resolution spanning multiple years. To this end, we resort to multi-sensor satellite data to train a specialized vision transformer model, which performs pixel-level temporal regression. A self-supervised growth loss regularizes the predictions to follow growth curves that are in line with natural tree development, including gradual height increases over time, but also abrupt declines due to forest loss events such as fires. Our experimental evaluation shows that our model improves state-of-the-art accuracies in the context of single-year predictions. We also provide the first global-scale height map that accurately quantifies tree growth and disturbances over time. We expect ECHOSAT to advance global efforts in carbon monitoring and disturbance assessment. The maps can be accessed at https://github.com/ai4forest/echosat.
Authors: Brandon Yee, Wilson Collins, Maximilian Rutkowski
Abstract: The spin-$1/2$ $J_1$-$J_2$ Heisenberg model on the square lattice exhibits a debated intermediate phase between N\'eel antiferromagnetic and stripe ordered regimes, with competing theories proposing plaquette valence bond, nematic, and quantum spin liquid ground states. We apply the Prometheus variational autoencoder framework -- previously validated on classical (2D, 3D Ising) and quantum (disordered transverse field Ising) phase transitions -- to systematically explore the $J_1$-$J_2$ phase diagram using a multi-scale approach. For $L=4$, we employ exact diagonalization with full wavefunction analysis via quantum-aware VAE. For larger systems ($L=6, 8$), we introduce a reduced density matrix (RDM) based methodology using DMRG ground states, enabling scaling beyond the exponential barrier of full Hilbert space representation. Through dense parameter scans of $J_2/J_1 \in [0, 1]$ and comprehensive latent space analysis, we identify the structure factor $S(\pi,\pi)$ and $S(\pi,0)$ as the dominant order parameters discovered by the VAE, with correlations exceeding $|r| > 0.97$. The RDM-VAE approach successfully captures the N\'eel-to-stripe crossover near $J_2/J_1 \approx 0.5$--$0.6$, demonstrating that local quantum correlations encoded in reduced density matrices contain sufficient information for unsupervised phase discovery. This work establishes a scalable pathway for applying machine learning to frustrated quantum systems where full wavefunction access is computationally prohibitive.
Authors: Rafael R. Baptista, Andr\'e de Lima Salgado, Ricardo V. Godoy, Marcelo Becker, Thiago Boaventura, Gustavo J. G. Lahr
Abstract: Leader-follower interaction is an important paradigm in human-robot interaction (HRI). Yet, assigning roles in real time remains challenging for resource-constrained mobile and assistive robots. While large language models (LLMs) have shown promise for natural communication, their size and latency limit on-device deployment. Small language models (SLMs) offer a potential alternative, but their effectiveness for role classification in HRI has not been systematically evaluated. In this paper, we present a benchmark of SLMs for leader-follower communication, introducing a novel dataset derived from a published database and augmented with synthetic samples to capture interaction-specific dynamics. We investigate two adaptation strategies: prompt engineering and fine-tuning, studied under zero-shot and one-shot interaction modes, compared with an untrained baseline. Experiments with Qwen2.5-0.5B reveal that zero-shot fine-tuning achieves robust classification performance (86.66% accuracy) while maintaining low latency (22.2 ms per sample), significantly outperforming baseline and prompt-engineered approaches. However, results also indicate a performance degradation in one-shot modes, where increased context length challenges the model's architectural capacity. These findings demonstrate that fine-tuned SLMs provide an effective solution for direct role assignment, while highlighting critical trade-offs between dialogue complexity and classification reliability on the edge.
Authors: Brandon Yee, Lucas Wang, Kundana Kommini, Krishna Sharma
Abstract: We present Geodesic Semantic Search (GSS), a retrieval system that learns node-specific Riemannian metrics on citation graphs to enable geometry-aware semantic search. Unlike standard embedding-based retrieval that relies on fixed Euclidean distances, \gss{} learns a low-rank metric tensor $\mL_i \in \R^{d \times r}$ at each node, inducing a local positive semi-definite metric $\mG_i = \mL_i \mL_i^\top + \eps \mI$. This parameterization guarantees valid metrics while keeping the model tractable. Retrieval proceeds via multi-source Dijkstra on the learned geodesic distances, followed by Maximal Marginal Relevance reranking and path coherence filtering. On citation prediction benchmarks with 169K papers, \gss{} achieves 23\% relative improvement in Recall@20 over SPECTER+FAISS baselines while providing interpretable citation paths. Our hierarchical coarse-to-fine search with k-means pooling reduces computational cost by 4$\times$ compared to flat geodesic search while maintaining 97\% retrieval quality. We provide theoretical analysis of when geodesic distances outperform direct similarity, characterize the approximation quality of low-rank metrics, and validate predictions empirically. Code and trained models are available at https://github.com/YCRG-Labs/geodesic-search.
Authors: Fr\'ed\'eric Berdoz, Leonardo Rugli, Roger Wattenhofer
Abstract: Large language models are increasingly deployed as cooperating agents, yet their behavior in adversarial consensus settings has not been systematically studied. We evaluate LLM-based agents on a Byzantine consensus game over scalar values using a synchronous all-to-all simulation. We test consensus in a no-stake setting where agents have no preferences over the final value, so evaluation focuses on agreement rather than value optimality. Across hundreds of simulations spanning model sizes, group sizes, and Byzantine fractions, we find that valid agreement is not reliable even in benign settings and degrades as group size grows. Introducing a small number of Byzantine agents further reduces success. Failures are dominated by loss of liveness, such as timeouts and stalled convergence, rather than subtle value corruption. Overall, the results suggest that reliable agreement is not yet a dependable emergent capability of current LLM-agent groups even in no-stake settings, raising caution for deployments that rely on robust coordination.
Authors: Fr\'ed\'eric Berdoz, Yann Billeter, Yann Vonlanthen, Roger Wattenhofer
Abstract: Opinion modeling aims to capture individual or group political preferences, enabling applications such as digital democracies, where models could help shape fairer and more popular policies. Given their versatility, strong generalization capabilities, and demonstrated success across diverse text-to-text applications, large language models (LLMs) are natural candidates for this task. However, due to their statistical nature and limited causal understanding, they tend to produce biased opinions when prompted naively. In this work, we study whether reasoning can improve opinion alignment. Motivated by the recent advancement in mathematical reasoning enabled by reinforcement learning (RL), we train models to produce profile-consistent answers through structured reasoning. We evaluate our approach on three datasets covering U.S., European, and Swiss politics. Results indicate that reasoning enhances opinion modeling and is competitive with strong baselines, but does not fully remove bias, highlighting the need for additional mechanisms to build faithful political digital twins using LLMs. By releasing both our method and datasets, we establish a solid baseline to support future research on LLM opinion alignment.
Authors: Siddharth Boppana, Annabel Ma, Max Loeffler, Raphael Sarfati, Eric Bigelow, Atticus Geiger, Owen Lewis, Jack Merullo
Abstract: We provide evidence of performative chain-of-thought (CoT) in reasoning models, where a model becomes strongly confident in its final answer, but continues generating tokens without revealing its internal belief. Our analysis compares activation probing, early forced answering, and a CoT monitor across two large models (DeepSeek-R1 671B & GPT-OSS 120B) and find task difficulty-specific differences: The model's final answer is decodable from activations far earlier in CoT than a monitor is able to say, especially for easy recall-based MMLU questions. We contrast this with genuine reasoning in difficult multihop GPQA-Diamond questions. Despite this, inflection points (e.g., backtracking, 'aha' moments) occur almost exclusively in responses where probes show large belief shifts, suggesting these behaviors track genuine uncertainty rather than learned "reasoning theater." Finally, probe-guided early exit reduces tokens by up to 80% on MMLU and 30% on GPQA-Diamond with similar accuracy, positioning attention probing as an efficient tool for detecting performative reasoning and enabling adaptive computation.
Authors: Louis Mozart Kamdem Teyou, Caglar Demir, Axel-Cyrille Ngonga Ngomo
Abstract: Concept learning is a form of supervised machine learning that operates on knowledge bases in description logics. State-of-the-art concept learners often rely on an iterative search through a countably infinite concept space. In each iteration, they retrieve instances of candidate solutions to select the best concept for the next iteration. While simple learning problems might require a few dozen instance retrieval calls to find a fitting solution, complex learning problems might necessitate thousands of calls. We alleviate the resulting runtime challenge by presenting a semantics-aware caching approach. Our cache is essentially a subsumption-aware map that links concepts to a set of instances via crisp set operations. Our experiments on 5 datasets with 4 symbolic reasoners, a neuro-symbolic reasoner, and 5 popular pagination policies demonstrate that our cache can reduce the runtime of concept retrieval and concept learning by an order of magnitude while being effective for both symbolic and neuro-symbolic reasoners.
Authors: Vinzenz Thoma, Georgios Piliouras, Luke Marris
Abstract: Automated design of multi-agent interactions with desirable equilibrium outcomes is inherently difficult due to the computational hardness, non-uniqueness, and instability of the resulting equilibria. In this work, we propose the use of game-agnostic differentiable equilibrium blocks (DEBs) as modules in a novel, differentiable framework to address a wide variety of incentive design problems from economics and computer science. We call this framework deep incentive design (DID). To validate our approach, we examine three diverse, challenging incentive design tasks: contract design, machine scheduling, and inverse equilibrium problems. For each task, we train a single neural network using a unified pipeline and DEB. This architecture solves the full distribution of problem instances, parameterized by a context, handling all games across a wide range of scales (from two to sixteen actions per player).
Authors: Yuzhi Liu, Duo Zhang, Anyang Peng, Weinan E, Linfeng Zhang, Han Wang
Abstract: Machine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we systematically develop Mixture-of-Experts (MoE) and Mixture-of-Linear-Experts (MoLE) architectures for MLIPs and analyze the effects of routing strategies and expert designs. We show that sparse activation combined with shared experts yields substantial performance gains, and that nonlinear MoE formulations outperform MoLE when shared experts are present, underscoring the importance of nonlinear expert specialization. Furthermore, element-wise routing consistently surpasses configuration-level routing, while global MoE routing often leads to numerical instability. The resulting element-wise MoE model achieves state-of-the-art accuracy across the OMol25, OMat24, and OC20M benchmarks. Analysis of routing patterns reveals chemically interpretable expert specialization aligned with periodic-table trends, indicating that the model effectively captures element-specific chemical characteristics for precise interatomic modeling.
Authors: Roberto Tacconelli
Abstract: We present Midicoth, a lossless compression system that introduces a micro-diffusion denoising layer for improving probability estimates produced by adaptive statistical models. In compressors such as Prediction by Partial Matching (PPM), probability estimates are smoothed by a prior to handle sparse observations. When contexts have been seen only a few times, this prior dominates the prediction and produces distributions that are significantly flatter than the true source distribution, leading to compression inefficiency. Midicoth addresses this limitation by treating prior smoothing as a shrinkage process and applying a reverse denoising step that corrects predicted probabilities using empirical calibration statistics. To make this correction data-efficient, the method decomposes each byte prediction into a hierarchy of binary decisions along a bitwise tree. This converts a single 256-way calibration problem into a sequence of binary calibration tasks, enabling reliable estimation of correction terms from relatively small numbers of observations. The denoising process is applied in multiple successive steps, allowing each stage to refine residual prediction errors left by the previous one. The micro-diffusion layer operates as a lightweight post-blend calibration stage applied after all model predictions have been combined, allowing it to correct systematic biases in the final probability distribution. Midicoth combines five fully online components: an adaptive PPM model, a long-range match model, a trie-based word model, a high-order context model, and the micro-diffusion denoiser applied as the final stage.
Authors: Yuling Jiao, Yanming Lai, Huazhen Lin, Wensen Ma, Houduo Qi, Defeng Sun
Abstract: Large Language Models (LLMs) have demonstrated remarkable proficiency across diverse tasks, exhibiting emergent properties such as semantic prompt comprehension, In-Context Learning (ICL), and Chain-of-Thought (CoT) reasoning. Despite their empirical success, the theoretical mechanisms driving these phenomena remain poorly understood. This study dives into the foundations of these observations by addressing three critical questions: (1) How do LLMs accurately decode prompt semantics despite being trained solely on a next-token prediction objective? (2) Through what mechanism does ICL facilitate performance gains without explicit parameter updates? and (3) Why do intermediate reasoning steps in CoT prompting effectively unlock capabilities for complex, multi-step problems? Our results demonstrate that, through the autoregressive process, LLMs are capable of exactly inferring the transition probabilities between tokens across distinct tasks using provided prompts. We show that ICL enhances performance by reducing prompt ambiguity and facilitating posterior concentration on the intended task. Furthermore, we find that CoT prompting activates the model's capacity for task decomposition, breaking complex problems into a sequence of simpler sub-tasks that the model has mastered during the pretraining phase. By comparing their individual error bounds, we provide novel theoretical insights into the statistical superiority of advanced prompt engineering techniques.
Authors: Yannis Karmim (ALMAnaCH), Renato Pino (UCHILE), Hernan Contreras (UCHILE), Hernan Lira (CENIA), Sebastian Cifuentes (CENIA), Simon Escoffier (PUC), Luis Mart\'i (ALMAnaCH), Djam\'e Seddah (ALMAnaCH), Valentin Barri\`ere (UCHILE, CENIA)
Abstract: Large Language Models (LLMs) exhibit inequalities with respect to various cultural contexts. Most prominent open-weights models are trained on Global North data and show prejudicial behavior towards other cultures. Moreover, there is a notable lack of resources to detect biases in non-English languages, especially from Latin America (Latam), a continent containing various cultures, even though they share a common cultural ground. We propose to leverage the content of Wikipedia, the structure of the Wikidata knowledge graph, and expert knowledge from social science in order to create a dataset of question/answer (Q/As) pairs, based on the different popular and social cultures of various Latin American countries. We create the LatamQA database of over 26k questions and associated answers extracted from 26k Wikipedia articles, and transformed into multiple-choice questions (MCQ) in Spanish and Portuguese, in turn translated to English. We use this MCQ to quantify the degree of knowledge of various LLMs and find out (i) a discrepancy in performances between the Latam countries, ones being easier than others for the majority of the models, (ii) that the models perform better in their original language, and (iii) that Iberian Spanish culture is better known than Latam one.
Authors: Brandon Yee, Wilson Collins, Michael Iofin, Jiayi Fu
Abstract: We develop a theoretical and computational framework for beam-plasma collective oscillations in intense charged-particle beams at intermediate energies (10-100 MeV). In Part I, we formulate a kinetic field theory governed by the Vlasov-Poisson system, deriving the Lindhard dielectric function and random phase approximation (RPA) polarization tensor for three beam distribution functions. We prove via the dielectric function epsilon(omega,q)=0 the existence of undamped Langmuir wave modes above a critical beam density n_c, obtain explicit beam-plasma dispersion relations, and show that Landau damping vanishes above the particle-hole continuum. The plasma frequency Omega_p^2 = ne^2/(m*epsilon_0) is fixed by the f-sum rule independently of distribution shape; higher dispersion coefficients depend on velocity moments. Space charge effects drive anomalous beam broadening with sqrt(n-n_c) onset and Friedel oscillations at q=2k_F. The beam-plasma transition belongs to the 3D Ising universality class via renormalization group analysis. In Part II, we validate these predictions using Prometheus, a beta-VAE trained on static structure factor data S(q) from particle-in-cell (PIC) beam simulations. Prometheus detects collective plasma oscillation onset in Gaussian and uniform distributions, confirms their absence in the degenerate Fermi gas (n_c -> 0), and resolves the Kohn anomaly at q=2k_F. Dispersion analysis of S(q,omega) from PIC simulations verifies the distribution-independent Omega_p predicted by the f-sum rule. All six validation checks pass. Predicted signatures -- density-tunable plasma resonances at omega_p proportional to sqrt(n), anomalous beam broadening with sqrt(n-n_c) onset, and Friedel oscillations -- are accessible at existing intermediate-energy beam facilities.