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arXiv

Scaling Self-Play with Self-Guidance

Luke Bailey, Kaiyue Wen, Kefan Dong, Tatsunori Hashimoto, Tengyu Ma

LLM self-play algorithms are notable in that, in principle, nothing bounds their learning: a Conjecturer model creates problems for a Solver, and both improve together. However, in practice, existing LLM self-play methods do not scale well with large amounts of compute, instead hitting learning plateaus. We argue this is because over long training runs, the Conjecturer learns to hack its reward, collapsing to artificially complex problems that do not help the Solver improve. To overcome this, we introduce Self-Guided Self-Play (SGS), a self-play algorithm in which the language model itself guides the Conjecturer away from degeneracy. In SGS, the model takes on three roles: Solver, Conjecturer, and a Guide that scores synthetic problems by their relevance to unsolved target problems and how clean and natural they are, providing supervision against Conjecturer collapse. Our core hypothesis is that language models can assess whether a subproblem is useful for achieving a goal. We evaluate the scaling properties of SGS by running training for significantly longer than prior works and by fitting scaling laws to cumulative solve rate curves. Applying SGS to formal theorem proving in Lean4, we find that it surpasses the asymptotic solve rate of our strongest RL baseline in fewer than 80 rounds of self-play and enables a 7B parameter model, after 200 rounds of self-play, to solve more problems than a 671B parameter model pass@4.

arXiv

Predictive Entropy as a Joint Screen for Error and Paraphrase Instability in Medical Vision-Language Models

Binesh Sadanandan, Vahid Behzadan

Medical Vision-Language Models (VLMs) answering binary presence questions on chest radiographs can fail in two linked ways: they are confidently wrong, and they change answers when a clinically equivalent question is rephrased. In a binary answer head both failures track the same logit margin, so we test how well one score screens for both. On MedGemma-4B-IT across MIMIC-CXR (in-distribution, n=196) and PadChest (out-of-distribution, n=861), single-pass predictive entropy predicts which yes/no answers flip under rephrasing with an area under the receiver operating characteristic curve (AUROC) of 0.823 on PadChest and 0.821 on MIMIC, and the signal is stable across five random seeds (0.828$\pm$0.021). The same signal replicates on LLaVA-RAD-7B (AUROC 0.83) and is invariant to the flip definition (all, operator-preserving, or negation-excluded rewrites), so the screen needs no semantic filter at inference. One low-entropy threshold drives error and flip rate down together (3.3% and 5.7% at 80% coverage), and threshold selection transfers to a held-out split. Under cross-site shift the more expensive methods we test add nothing practical: at the 5% risk target a single forward pass answers 88.5% of cases, matching Monte Carlo (MC) Dropout, and beats the uniformly averaged five-seed adapter ensemble on error detection by 0.111 AUROC. Even a model that is 91% accurate still contradicts itself on 13% of items under rephrasing, and one forward pass flags them.

arXiv

Validated Synthetic Patient Generation for Small Longitudinal Cohorts: Coagulation Dynamics Across Pregnancy

Jeffrey D. Varner, Maria Cristina Bravo, Carole McBride, Thomas Orfeo, Ira Bernstein

Small longitudinal cohorts, common in maternal health, rare diseases, and early-phase trials, limit computational modeling because enrollment is slow and the data are too sparse to train reliable models. We present multiplicity-weighted Stochastic Attention (SA), a generative framework based on modern Hopfield networks. Stochastic attention stores real patient profiles as memory patterns in a continuous energy landscape. The resulting distribution is a finite mixture with one component centered on each stored profile. We generated the reported cohort with Langevin dynamics; direct sampling from the same distribution reproduced its fidelity and membership-inference results. Multiplicity weights amplify selected subgroups at inference time without retraining. We applied the method to longitudinal coagulation data from 23 patients, with 72 features measured before pregnancy and during the first and third trimesters. The cohort included three patients with polycystic ovary syndrome and five who developed preeclampsia. Across statistical, structural, and mechanistic tests, including a separately specified coagulation model that was blind to the generator but calibrated on the same cohort, the synthetic profiles closely matched the real profiles under the measures applied at this sample size. A model calibrated on synthetic profiles predicted held-out real-patient TGA measurements as well as one calibrated on real profiles. These results provide proof of concept for using SA in the tested modeling tasks, including mechanistic calibration and hypothesis generation, with very small longitudinal cohorts.

arXiv

RankFormer: A Propose-then-Select Transformer for Multi-Agent Multimodal Trajectory Prediction

Diyi Liu, Zihan Niu, Tu Xu, Xingchen Zhang, Lishan Sun

Predicting traffic agent trajectories plays an important role in autonomous driving, traffic operations, transportation safety analysis, etc. Although many deep learning algorithms are devised to predict future agent trajectories, the trajectory prediction problem is still challenging due to the complexity of decision-making process, interactions with surrounding vehicles, and the existence of multiple possible intentions for the traveling agents even under similar scenarios. Most existing methods are limited by the requirement of graph structures (e.g., Graph Neural Network) or the requirement of manually labeled intentions. In this study, we propose a pure Transformer-based deep learning model for multi-modal trajectory prediction considering temporal dependencies and agent-agent spatial interactions. After encoding the historical trajectories, two parallel decoders are employed to generate trajectories and probabilities on separate decoder tracks. The model is evaluated on two real-world datasets, one highway dataset and the other pedestrian dataset with solid performance. One important insight is that following a ``propose-then-select'' strategy, the agent-agent spatial interactions are only considered for probability estimation instead of trajectory generation. In summary, the proposed model provides a potential direction to design more robust and effective multi-modal trajectory prediction models.

arXiv

BiScale-GTR: Fragment-Aware Graph Transformers for Multi-Scale Molecular Representation Learning

Yi Yang, Ovidiu Daescu

Fragment-level representations provide a natural way to capture recurring molecular substructures and reuse their learned representations across molecules. However, a shared fragment identity alone may not fully describe how a fragment is instantiated in a particular molecule, since the same fragment can exhibit different chemical behavior depending on its surrounding atomic environment. Effective fragment-based molecular learning therefore requires representations that are both reusable across molecules and sensitive to local atomic context. We introduce BiScale-GTR, a self-supervised molecular representation framework built around context-grounded shared fragment tokens. BiScale-GTR constructs a reusable graph Byte Pair Encoding (graph-BPE) vocabulary using Weisfeiler-Lehman (WL)-based fragment identity, chemical validity filtering, and recursive out-of-vocabulary (OOV) decomposition. Each shared fragment token is then grounded with atom-level GNN representations through atom-to-fragment pooling and gated fusion, allowing the same fragment identity to acquire context-dependent representations in different molecular environments. A structure-aware fragment Transformer performs global reasoning over these atom-grounded tokens, capturing reusable substructure identity, local chemical context, and long-range molecular dependencies. Experiments on MoleculeNet, PharmaBench, and the Long Range Graph Benchmark demonstrate strong performance across classification and regression tasks. Attribution analysis further shows that BiScale-GTR highlights chemically meaningful recurring motifs, providing interpretable links between molecular structure and predicted properties.

arXiv

Lipschitz Dueling Bandits over Continuous Action Spaces

Mudit Sharma, Shweta Jain, Vaneet Aggarwal, Ganesh Ghalme

We study for the first time, stochastic dueling bandits over continuous action spaces with Lipschitz structure, where feedback is purely comparative. While dueling bandits and Lipschitz bandits have been studied separately, their combination has remained unexplored. We propose the first algorithm for Lipschitz dueling bandits, using round-based exploration and recursive region elimination guided by an adaptive reference arm. We develop new analytical tools for relative feedback and prove a regret bound of $\tilde O\left(T^{\frac{d_z+1}{d_z+2}}\right)$, where $d_z$ is the zooming dimension of the near-optimal region. Further, our algorithm takes only logarithmic space in terms of the total time horizon, best achievable by any bandit algorithm over a continuous action space.

arXiv

Does Explanation Correctness Matter? Linking Computational XAI Evaluation to Human Understanding

Gregor Baer, Chao Zhang, Isel Grau, Pieter Van Gorp

Explainable AI (XAI) methods are commonly evaluated using functional correctness metrics, sometimes termed faithfulness or fidelity, which estimate how closely an explanation reflects the model's reasoning. Higher correctness is assumed to produce better human understanding, but this link has not been tested with controlled levels. We conducted a user study (N=200) that manipulated explanation correctness at four levels (100%, 85%, 70%, 55%) in a synthetic time series classification task where participants could not rely on domain knowledge or visual intuition. Correctness was defined against a known ground truth, not estimated from a trained model. Participants predicted a simulated AI's decisions from feature-attribution-style explanations (forward simulation), and we used their forward simulation accuracy as a proxy for understanding. Correctness affected understanding, but not at every level: forward simulation accuracy dropped at 70% and 55% relative to fully correct explanations, with no further reduction below 70% and no conclusive difference between 85% and 100%. Lower correctness reduced how many participants predicted accurately rather than lowering accuracy uniformly, and even fully correct explanations did not guarantee understanding: forward simulation accuracy was bimodal there, with only a subset of participants well above chance. In exploratory analyses, some participants predicted decisions accurately but described the wrong pattern when asked what the AI used, and self-reported ratings correlated with forward simulation accuracy only when explanations were fully correct. These findings show that not all differences in functional correctness translate to differences in human understanding, highlighting the need to validate functional metrics against human outcomes.

arXiv

UniScale: Synergistic Entire Space Data and Model Scaling for Search Ranking

Liren Yu, Caiyuan Li, Feiyi Dong, Tao Zhang, Zhixuan Zhang, Dan Ou, Haihong Tang, Bo Zheng

Recent advances in Large Language Models (LLMs) have inspired a surge of scaling research in industrial search, advertising, and recommendation systems. However, existing approaches focus mainly on architectural improvements, overlooking the critical synergy between data and architecture design. We observe that scaling model parameters alone exhibits diminishing returns, and that the performance degradation caused by complex heterogeneous data distributions is often irrecoverable through model design alone. In this paper, we propose UniScale, a novel co-design framework that jointly optimizes data and architecture to unlock the full potential of model scaling. UniScale includes two core parts: (1) ES$^3$ (Entire-Space Sample System), a high-quality data scaling system that expands the training signal beyond conventional sampling strategies through intra-domain expansion with hierarchical label attribution and cross-domain searchification; and (2) HHSFT (Heterogeneous Hierarchical Sample Fusion Transformer), a novel architecture that effectively models the complex heterogeneous distribution of scaled data via Heterogeneous Hierarchical Feature Interaction and Entire Space User Interest Fusion, thereby surpassing the performance ceiling of structure-only model tuning. Extensive experiments on large-scale industrial datasets demonstrate that UniScale achieves significant improvements and exhibits clear scaling trends. Online A/B tests on a real-world E-commerce search platform confirm that UniScale consistently outperforms strong production baselines, achieving 1.70% and 2.04% increases in user purchase and Gross Merchandise Value (GMV).

arXiv

Discrete Coefficients and Open Invariant Covers in the Homology of Ample Groupoids

Luciano Melodia

The homology of an ample groupoid is computed from the complex of compactly supported continuous functions on the nerve. Two hypotheses routinely imposed on this complex behave in opposite ways. We show that the comparison map from the integral chain complex tensored with the coefficient group to the chain complex with coefficients is always injective, and that it is surjective if and only if every compactly supported continuous function into the coefficient group is locally constant. The universal coefficient theorem for ample groupoids is therefore a discrete coefficient statement, and it already fails for the real numbers on the Cantor set. We then show that a cover of the unit space by two clopen invariant subsets forces the groupoid to split as a disjoint union of three clopen invariant reductions, so that the associated Mayer-Vietoris sequence has vanishing connecting maps and computes nothing. Dropping closedness repairs this, since two open invariant subsets covering the unit space give a Mayer-Vietoris sequence for every topological abelian coefficient group. For an integer action on a two point compactification of the integers we compute that sequence and find that its connecting map is an isomorphism of infinite cyclic groups, which no cover of a unit space by clopen invariant subsets can achieve.

arXiv

Lost in Aggregation: On a Fundamental Expressivity Limit of Message-Passing Graph Neural Networks

Eran Rosenbluth

We define an information-complexity property for aggregation functions, capturing a vast range of practical aggregations, and prove that any Message-Passing Graph Neural Network (MP-GNN) model with such aggregations induces only a polynomial number of equivalence classes on all graphs - while the number of non-isomorphic graphs is super-exponential (in number of vertices). Adding a familiar perspective, we observe that merely 2 iterations of Color Refinement (CR) induce at least an exponential number of equivalence classes, making the aforementioned MP-GNNs relatively infinitely weaker. Previous studies state that sum-aggregation MP-GNNs match full CR however they consider a weak, 'non-uniform', notion of distinguishing-power where each graph size may require a different MP-GNN to distinguish graphs up to that size. Our results concern both distinguishing between non-equivariant vertices and distinguishing between non-isomorphic graphs.

arXiv

Exact and Asymptotically Complete Robust Verifications of Neural Networks via Ising Solvers

Wenxin Li, Wenchao Liu, Weihao Li, Chuan Wang, Qi Gao, Yin Ma, Hai Wei, Kai Wen

We present an Ising-compatible framework for formal neural-network robustness verification under bounded input perturbations. For piecewise-linear activations, the Exact Logarithmic PWL Model (Log-PWL) provides an exact, sound, and complete formulation with a state-optimal logarithmic encoding, reducing the binary variables per neuron from linear to information-theoretically minimal logarithmic complexity. For general bounded element-wise activations, the Asymptotic Step-Envelope Model (Step-Env) uses sound piecewise-constant envelopes whose lower and upper neuron states remain decision variables coupled to a common adversarial input. We prove that its globally optimized output bounds converge uniformly to the true network extrema as the segment width vanishes, yielding asymptotic completeness of verification. We further develop a hybrid Benders solver with output-sensitive iteration bounds, leveraging a Helly-based conflict compression theory to avoid generic exponential cut explosion. Interval pruning, certificate transfer for pruned networks, and layerwise classical--Ising partitioning further reduce spin requirements. Experiments show exact certification fidelity for piecewise-linear networks and near-reference accuracy for sigmoid networks with compact spin budgets.

arXiv

Learning Disease-Sensitive Latent Interaction Graphs From Noisy Cardiac Flow Measurements

Viraj Patel, Marko Grujic, Philipp Aigner, Theodor Abart, Marcus Granegger, Deblina Bhattacharjee, Katharine Fraser

Cardiac blood flow patterns contain rich information about disease severity and clinical interventions, yet current imaging and computational methods fail to capture underlying relational structures of coherent flow features. We propose a physics-informed, latent relational framework to model cardiac vortices as interacting nodes in a graph. Our model combines a neural relational inference architecture with physics-inspired interaction energy and birth-death dynamics, yielding a latent graph sensitive to disease severity and intervention level. We first develop the method using computational fluid dynamics simulations of aortic coarctation, where learned interaction graphs reveal increasingly structured vortex interactions as vessel narrowing progresses. The resulting graph entropy exhibits a strong monotonic relationship with coarctation severity ($R^2=0.78$, Spearman $|ρ|=0.96$). We then evaluate the framework on fluid-structure interaction simulations of intracranial aneurysms using multiple geometric severity descriptors. Among these, aneurysm volume produces the most informative latent representation, with non-interaction graph entropy demonstrating a strong monotonic relationship with severity (Spearman $|ρ| = 0.91$) and generalising to several alternative morphological measures. Finally, we apply the approach to ultrasound-derived flow fields of a left ventricle under varying levels of left ventricular assist device support, where the latent graph captures the progressive loss of coherent vortex interactions under mechanical assistance, demonstrating cross-modal generalisation to imaging data. Across all datasets, latent interaction graphs and graph entropy provide interpretable markers of disease severity and intervention, linking haemodynamic organisation to clinically relevant physiological changes.

arXiv

Risk-Averse Wasserstein Distributionally Robust Online Learning

Guixian Chen, Salar Fattahi, Soroosh Shafiee

We study distributionally robust online learning, where a risk-averse learner updates decisions sequentially to guard against worst-case distributions drawn from a Wasserstein ambiguity set centered at past observations. While this paradigm is well understood in the offline setting through Wasserstein Distributionally Robust Optimization (DRO), its online extension poses significant challenges in convergence. In this paper, we formulate the problem as an online saddle-point stochastic game between a decision maker and an adversary selecting worst-case distributions, and propose a general framework that converges to a robust Nash equilibrium coinciding with the solution of the corresponding offline Wasserstein DRO problem.

arXiv

Learning Representations from Incomplete EHR Data with Dual-Masked Autoencoding

Xiao Xiang, David Restrepo, Hyewon Jeong, Yugang Jia, Leo Anthony Celi

Electronic health records (EHR) arrive masked. Clinicians order measurements selectively, and any patient table thus contains only a subset of the values that characterize the underlying physiological state. Prior masked modeling approaches on EHR data either impute the table before learning, represent missingness through a dedicated placeholder signal, or optimize solely for imputation, which limits the representations they learn for downstream clinical tasks and carries every unobserved entry through the encoder. We introduce AID-MAE, an Augmented-Intrinsic Dual-Masked Autoencoder that learns directly from incomplete tables by combining the intrinsic mask the record already carries with an augmented mask that hides a subset of observed values for reconstruction during pretraining. Neither type of masked entry enters the encoder, so attention operates only over what was observed. AID-MAE achieves consistent improvements over strong baselines across multiple clinical tasks on two datasets. Across experiments, we discuss that recovering the missing entries is not a prerequisite for learning and show that the representations learned carry clinical structure without supervision.

arXiv

Bandwidth-Efficient Multi-Agent Communication through Information Bottleneck and Vector Quantization

Ahmad Farooq, Kamran Iqbal

Multi-agent reinforcement learning systems deployed in real-world robotics applications face severe communication constraints that significantly impact coordination effectiveness. We present a framework that combines information bottleneck theory with vector quantization to enable selective, bandwidth-efficient communication in multi-agent environments. Our approach learns to compress and discretize communication messages while preserving task-critical information through principled information-theoretic optimization. We introduce a gated communication mechanism that dynamically determines when communication is necessary based on environmental context and agent states. Experimental evaluation on challenging coordination tasks demonstrates that our method achieves 181.8% performance improvement over no-communication baselines while reducing bandwidth usage by 71.4%. Pareto frontier analysis shows dominance across the entire success-bandwidth spectrum, with an area under the curve of 0.198 vs 0.142 for next-best methods. Our approach significantly outperforms existing communication strategies and establishes a theoretically grounded framework for deploying multi-agent systems in bandwidth-constrained environments such as robotic swarms, autonomous vehicle fleets, and distributed sensor networks.

arXiv

Putting a Face to Forgetting: Continual Learning meets Mechanistic Interpretability

Sergi Masip, Gido M van de Ven, Javier Ferrando, Tinne Tuytelaars

Catastrophic forgetting in continual learning is often measured at the performance or last-layer representation level, overlooking the underlying mechanisms. We introduce a mechanistic framework that offers a geometric interpretation of catastrophic forgetting as the result of transformations to the encoding of individual features. These transformations can lead to forgetting by reducing the allocated capacity of features or by disrupting their readout by downstream computations. Analysis of a tractable toy model formalizes this view, allowing us to identify best- and worst-case scenarios. Through experiments on this model, we empirically test our formal analysis and highlight the detrimental effect of depth. Finally, we demonstrate how our framework can be used in the analysis of practical models through the use of Crosscoders. We do so through a case study example of a Vision Transformer trained on sequential CIFAR-10. Our work provides a new, feature-centric vocabulary for continual learning.

arXiv

Clarity: The Flexibility-Interpretability Trade-Off in Sparsity-aware Concept Bottleneck Models

Konstantinos P. Panousis, Diego Marcos

The widespread adoption of deep learning models in computer vision has intensified concerns about interpretability. Despite strong performance, these models are often treated as black boxes, with limited systematic investigation of their decision-making processes. While many interpretability methods exist, objective evaluation of learned representations remains limited, particularly for approaches that rely on sparsity to "induce" interpretability. In this work, we investigate how modeling choices in Concept Bottleneck Models (CBMs) affect the semantic alignment of concept representations. We introduce Clarity, a post-hoc diagnostic measure that captures the interplay between downstream performance and the sparsity and precision of concept activations. Using an interpretability assessment framework grounded in datasets with ground-truth concept annotations, we evaluate both VLM- and attribute predictor-based CBMs across three amortized sparsity-inducing strategies ($\ell_1$, $\ell_0$, and Bernoulli-based), alongside several widely used sparsity-aware CBM methods from the literature. Our experiments reveal a critical flexibility-interpretability trade-off: a model's capacity to optimize task performance by deviating from semantic alignment. We demonstrate that under this trade-off, different methods exhibit markedly different behaviors even at comparable performance levels. Finally, we validate our framework through a principled human study, which confirms that Clarity aligns significantly more closely with human trust than standard evaluation metrics.

arXiv

Nonlinear multi-study sparse factor analysis

Gemma E. Moran, Anandi Krishnan

High-dimensional data often exhibit variation that can be captured by lower-dimensional factors. For high-dimensional data from multiple studies, one goal is to understand which underlying factors are common to all studies, and which factors are study-specific. As a particular example, we consider platelet gene expression data from patients in different disease groups. In this data, factors correspond to clusters of genes which are co-expressed; we may expect some clusters (or biological pathways) to be active for all diseases, while some clusters are only active for a specific disease. To learn these factors, we consider a nonlinear multi-study sparse factor model, which allows for both shared and study-specific factors. To fit this model, we propose a multi-study sparse variational autoencoder. The underlying model is sparse in that each observed feature (i.e. each dimension of the data) depends on a small subset of the latent factors. In the genomics example, this means each gene is active in only a few biological processes. We prove that the latent factor distributions are identifiable (up to element-wise transformations), and that the canonical shared and study-specific support structure is identifiable. Empirically, we demonstrate our method recovers meaningful factors in the platelet gene expression data.

arXiv

Auto-exploration for online reinforcement learning

Caleb Ju, Guanghui Lan

The exploration-exploitation dilemma in reinforcement learning (RL) is a fundamental challenge to efficient RL algorithms. Existing algorithms for finite state and action discounted RL problems address this by assuming sufficient exploration over both state and action spaces. However, this yields non-implementable algorithms and sub-optimal performance. To resolve these limitations, we introduce a new class of methods with auto-exploration, or methods that automatically explore both state and action spaces. Auto-exploration can be applied in both the tabular and linear function approximation setting. Under algorithm-independent assumptions on the existence of an exploring optimal policy, both settings attain $O(ε^{-2})$ sample complexity to solve to $ε$ error. These complexities are novel since they avoid algorithm-dependent parameters seen in prior works, which may be arbitrarily large. The methods are also simple to implement because they are parameter-free. We achieve these results by integrating auto-exploration into policy mirror descent to avoid the (unknown) stationary distribution seen in prior art. In the tabular setting, we introduce a dynamic exploration time with a data-driven stopping time, while for linear function approximation we propose a new sampling distribution based on the discounted visitation distribution that covers a more general class of Markov chains.

arXiv

Delays in Spiking Neural Networks: A State Space Model Approach

Sanja Karilanova, Subhrakanti Dey, Ayça Özçelikkale

Spiking neural networks (SNNs) are biologically inspired, event-driven models suited for temporal data processing and energy-efficient neuromorphic computing. In SNNs, richer neuronal dynamic allows capturing more complex temporal dependencies, with delays playing a crucial role by allowing past inputs to directly influence present spiking behavior. We propose a general framework for incorporating delays into SNNs through additional state variables. The proposed mechanism enables each neuron to access a finite temporal input history. The framework is agnostic to neuron models and hence can be seamlessly integrated into standard spiking neuron models such as Leaky Integrate-and-Fire (LIF) and Adaptive LIF (adLIF). We analyze how the duration of the delays and the learnable parameters associated with them affect the performance. We investigate the trade-offs in the network architecture due to additional state variables introduced by the delay mechanism. Experiments on the Spiking Heidelberg Digits (SHD) dataset show that the proposed mechanism matches existing delay-based SNNs in performance while remaining computationally efficient, with particular gains in smaller networks.

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