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01.
arXiv (math.PR) 2026-06-16

Effective Resistances and Commute Times in Sparse Random Geometric Graphs

arXiv:2606.14895v1 Announce Type: new Abstract: The commute time between two nodes in a network - the expected number of steps for a random walk to travel from one node to the other and then return - is a metric of broad importance arising in community detection, network routing, dimensionality reduction, and diffusion modeling. For random geometric graphs (RGGs), in which nodes are placed at random in a spatial domain and connected pairwise wherever their Euclidean distance is below a threshold radius, the relationship between commute times and the embedding geometry remains poorly understood outside very dense settings (where the role of the geometry disappears and commute times degenerate to a sum of inverse degrees). We develop and numerically validate a model for approximating commute times in sparse RGGs on a torus by combining theoretically motivated geometric contributions with an inverse degree sum. The geometric terms include a universal logarithmic contribution from the Laplacian, a quadratic correction encoding the compact topology of the torus, and a quartic angular term reflecting the square anisotropy of the domain. We fit this model to samples of node pairs across a range of graph sizes and mean degrees, demonstrating good predictive performance and that the geometric terms contribute significantly to model fit. We then study the continuous perturbation of the model from a regular square lattice to a fully random geometric graph, further validating the functional model form through this transition and showing how commute times in sparse RGGs retain meaningful geometric information about the embedding space.

02.
arXiv (CS.LG) 2026-06-12

Evaluation of AutoML Frameworks for IDS under Imbalanced Data Conditions of the NSL-KDD Dataset

arXiv:2606.12611v1 Announce Type: new Abstract: This work investigates the impact of severe class imbalance on the performance of automated machine learning (AutoML) frameworks for multiclass network intrusion detection using the NSL-KDD dataset. Unlike previous studies that simplify the problem through binary classification or minority-class removal, we preserve the original five-class distribution, including highly underrepresented attacks such as R2L and U2R, enabling a realistic evaluation of imbalance-sensitive learning behavior. Nine open-source AutoML frameworks were analyzed under a unified and reproducible experimental protocol, considering differences in architectural design, ensemble strategies, validation procedures, hyperparameter optimization, and imbalance-handling mechanisms. The results demonstrate that frameworks incorporating ensemble learning and imbalance-aware optimization achieve better minority-class discrimination. PyCaret obtained the best overall performance, reaching 66\% macro-F1, followed by AutoGluon with 55\%, whereas frameworks lacking native balancing support exhibited significant degradation in minority-class detection capability. The analysis further shows that accuracy-oriented optimization alone is insufficient for highly imbalanced IDS scenarios, since high-weighted metrics may coexist with poor generalization on rare attack categories. As a contribution, this work establishes a standardized benchmark for AutoML-based intrusion detection under severe multiclass imbalance, highlighting current architectural limitations and the need for native integration of imbalance-aware optimization, resampling, and stratified evaluation strategies into automated learning pipelines. The source code is publicly available.

03.
arXiv (CS.AI) 2026-06-16

InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

arXiv:2606.16133v1 Announce Type: cross Abstract: Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

04.
arXiv (CS.LG) 2026-06-18

P$^2$CE: Model-Agnostic Plausible Pareto-Optimal Counterfactual Explanations

arXiv:2606.18418v1 Announce Type: new Abstract: The increasing use of machine learning algorithms in social applications has raised concerns about fairness and transparency, leading to the development of counterfactual explanations. These explanations supports individuals to understand and potentially alter unfavorable decisions in areas such as loan applications, job selections, and more, by providing actionable changes to input features that would lead to a desired outcome. Existing methods often struggle to balance feasibility, plausibility, and computational efficiency. To address this, we introduce P$^2$CE, an algorithm for generating plausible Pareto-optimal counterfactual explanations, offering users a diverse set of optimal trade-offs between different notions of feasibility. P$^2$CE employs an auxiliary isolation forest outlier detector to ensure that explanations are in accordance with the data distribution and leverages SHAP values to obtain optimal results with short computing times, regardless of the underlying model. Our algorithm was empirically evaluated on three datasets, demonstrating superior performance in terms of both solution quality and computational efficiency compared to related techniques.

05.
bioRxiv (Bioinfo) 2026-06-19

Tox21mer, A transformer foundation model for Tox21 high-throughput concentration-response curves data

The U.S. Tox21 collaboration has generated a large reference library of high-throughput concentration-response assays. Here we present Tox21mer, a 43.5-million-parameter transformer that encodes each Tox21 concentration-response curve together with assay metadata into a 768-dimensional representation. Tox21mer was pretrained on ~2.5 million curves from 102 assay protocols and 6,727 compounds using masked-response reconstruction as the primary objective, with low-weight auxiliary supervision on assay outcome and AC50. To evaluate the learned representation, we trained lightweight probes on frozen embeddings from concentration-response curves of held-out compounds. The representation supported a macro-F1 of 0.985 for three-class outcome prediction (agonist, antagonist, inactive), a binary F1 of 0.994 for active/inactive prediction, and an R2 of 0.87 for log10(AC50). The learned embeddings formed coherent groupings by curve-class category. A masked-only pretraining variant retained near-baseline probe performance, indicating that the representation is learned largely from the self-supervised objective rather than from auxiliary labels. Ablation analyses further showed that predictive performance depends mainly on curve-level response-value distributions conditioned on assay context, with limited reliance on detailed within-curve ordering. Tox21mer thus provides a reusable foundation representation for Tox21 concentration-response data that can support extrapolation to untested compounds through integration with chemical features or distillation into chemistry-only student models for large-scale external screening.

06.
arXiv (CS.AI) 2026-06-16

SDS-LoRA: Overcoming Anisotropic Gradient Scaling in Low-Rank Adaptation

arXiv:2606.16454v1 Announce Type: cross Abstract: Low-Rank Adaptation (LoRA) enables efficient adaptation of large pre-trained models to downstream tasks by parameterizing weight updates with low-rank matrices. In this paper, we investigate the limitations of the LoRA parameterization from a geometric perspective. Specifically, we show that when a full fine-tuning gradient is backpropagated to the low-rank matrices, it undergoes anisotropic scaling driven by their singular values. We argue that this phenomenon is undesirable because it distorts the full fine-tuning gradient by skewing it toward dominant singular directions while suppressing others. Our analyses demonstrate that anisotropic gradient scaling reduces the effective rank of the low-rank matrices' gradients and results in suboptimal alignment between the full fine-tuning gradient and its low-rank approximation in LoRA, thereby exacerbating the gap to full fine-tuning. To address these limitations, we propose a new low-rank parameterization, SDS-LoRA, which structurally decouples singular values from the backward pass. Our method ensures that the full fine-tuning gradient backpropagates only through the orthonormal bases of the low-rank matrices' subspaces, independent of their scales. Convergence analysis demonstrates that while LoRA's convergence rate degrades with the condition number of the low-rank matrices, SDS-LoRA remains independent of it. Experimental results across natural language and vision benchmarks show that SDS-LoRA improves loss convergence and reduces the gap to full fine-tuning, significantly enhancing adaptation performance.

07.
arXiv (CS.LG) 2026-06-17

Rethinking Dataset Distillation for Classification: Do Distilled Sets Outperform Coresets?

arXiv:2606.18209v1 Announce Type: new Abstract: Dataset distillation (DD) has emerged as a prominent approach in data centric machine learning, aiming to synthesize compact training sets for efficient training by compressing the information in large datasets into a small number of synthetic samples. However, DD methods are often evaluated under inconsistent evaluation protocols, ranging from standard ERM to single/multi-teacher supervision, making it difficult to isolate the effectiveness of distilled data from evaluation. Moreover, many prior methods claim that DD outperforms data pruning approaches such as coreset selection (CS), based on the assumption that restricting condensed datasets to subsets of real samples fundamentally limits their expressiveness. In this work, we critically evaluate DD methods through large-scale experiments using standardized datasets and evaluation protocols to assess their intrinsic effectiveness. We benchmark seven state-of-the-art (SOTA) DD methods on ImageNet-1K, ImageNet100, and ImageNette, using three widely adopted training protocols against three CS strategies. Our results show that while some DD methods fail to outperform even simple random subsets, the SOTA DD approaches are comparable to or worse than coresets on large-scale datasets and incur a substantially higher cost for construction. Beyond accuracy, we also evaluate the representativeness, diversity, and quality of condensed sets, and find that coresets consistently achieve better coverage of the original data distribution. These findings highlight the limited practical advantages of current DD methods and show that coresets remain competitive and are often a more computationally efficient alternative for data-centric learning.

08.
arXiv (CS.LG) 2026-06-18

Contextualizing Biological Language Models across Modalities via Logit-Space Contrastive Alignment

arXiv:2606.18703v1 Announce Type: new Abstract: Pretrained biological language models expose per-token probability distributions through masked-token prediction, providing the likelihood interface central to sequence design, variant scoring, and mechanistic interpretation. Yet these distributions are learned from broad unlabeled corpora and are not naturally conditioned on task-specific biological contexts such as interaction partners, cellular environments, or therapeutic interventions. Existing contextual matching methods often distort this interface through pooled embeddings, contrastive latent spaces, or task-specific prediction heads. We introduce LOGICA (Logit-space Contrastive Alignment), a framework for context-conditioned prediction that performs contrastive learning directly in output-logit space. Using gated cross-modal adapters compatible with each model's native token head, LOGICA preserves the pretrained likelihood interface and converts contextualized token log-likelihoods into matching scores. Alignment is defined through context-sensitive token probabilities rather than proximity in a shared embedding space, enabling learning from sparse paired data across models with distinct vocabularies, without a shared tokenizer or decoder. LOGICA is particularly effective for mutation-local variant ranking, where comparisons reduce to context-conditioned likelihoods of mutant tokens at perturbed sites. Across protein–ligand binding, TCR–peptide activity, and drug-conditioned resistance prediction, LOGICA improves over prior state-of-the-art methods, including matched latent-contrastive and conditional MLM baselines, while retaining a token-level interface for interpretation and generation. On held-out-gene single-mutation drug-resistance prediction, LOGICA improves AUC from near-random latent-space baselines of $\sim$0.55 to $\sim$0.65.

09.
arXiv (CS.CV) 2026-06-16

Federated Medical Image Segmentation under Real-World Label Noise: A Benchmark Suite for Noisy Label Learning Method Selection

While federated learning (FL) enables collaborative medical image segmentation without centralizing sensitive data, real-world deployment is frequently complicated by cross-site label imperfections such as contour disagreement, missing or additional structures, and confused labels. Federated noisy label learning (FNLL) aims to mitigate these effects, yet remains underused in practice as existing evidence is largely based on synthetic noise, simplified settings, and limited real-world noisy evaluation. We address this gap by introducing a benchmark suite that combines diverse real-world noisy datasets, deployment-relevant client-noise scenarios, and label-noise-targeted evaluation to support systematic FNLL assessment and informed method selection. The suite combines curated real-world noisy medical image segmentation datasets from diverse sources with a comprehensive federated segmentation framework including various client-noise scenarios and noise-targeted evaluation. The presented suite provides a realistic and discriminative basis for FNLL evaluation in medical image segmentation and establishes a reusable foundation for fair benchmarking, dataset-specific label-noise characterization, and future method development under realistic federated settings. Code is available at https://github.com/MIC-DKFZ/FedSegNoiseBench.

10.
arXiv (CS.CV) 2026-06-16

Focus, Align, and Sustain: Counteracting Gradient Dilution in Incremental Object Detection

Adapting Detection Transformers to Incremental Object Detection (IOD) poses a systemic challenge, as set-based optimization is inherently destabilized by sequential learning. In this work, we identify Gradient Dilution as the root cause of performance degradation, wherein optimization signals required to preserve old knowledge are progressively weakened. This phenomenon manifests as a cascading erosion of preservation gradients in magnitude, direction, and support coverage, driven by three tightly coupled factors: Signal Dispersion, where foreground gradients are overwhelmed by background noise; Assignment Drift, where stochastic query-target matching induces inconsistent gradient trajectories; and Support Attrition, where gradients from retained samples insufficiently cover the old-class feature space, weakening decision boundaries under interference from new classes. To counteract this, we propose FAS, a unified framework that Focuses, Aligns, and Sustains gradient flow throughout incremental learning. Specifically, we introduce prior-injected queries to focus discriminative signals by filtering background interference at the source. We further propose deterministic anchor distillation to align query-target assignments and enforce semantic consistency across stages under unstable matching. Finally, we devise manifold-support replay to sustain distributional support of old classes, counteracting representational erosion induced by continual updates. Extensive experiments show that FAS restores robust optimization dynamics and outperforms state-of-the-art methods, achieving over 5.0 AP improvement in the challenging 40+10x4 incremental setting.

11.
arXiv (CS.CL) 2026-06-11

StanceNakba Shared Task: Actor and Topic-Aware Stance Detection in Public Discourse

We present StanceNakba 2026, a shared task on stance detection in polarized social media discourse related to the Palestinian-Israeli conflict, organized as part of Nakba-NLP 2026 at LREC-COLING 2026. The task introduces two subtasks: Subtask A (Actor-Level Stance Detection), which classifies English social media posts as Pro-Palestine, Pro-Israel, or Neutral; and Subtask B (Cross-Topic Stance Detection), which identifies Favor, Against, or Neither stances in Arabic posts toward two conflict-related topics, normalization with Israel and refugee presence in Jordan. The task is grounded in an annotated dataset of 2,606 social media posts. A total of 7 teams participated in Subtask A and 6 teams in Subtask B. Participating systems primarily fine-tuned Arabic and multilingual transformer-based models, including MARBERT, AraBERT, and DeBERTa-v3 variants, with several teams employing cross-validation, ensemble methods, and topic-conditioned architectures. The best-performing systems achieved a Macro F1 of 0.9620 on Subtask A and 0.8724 on Subtask B, demonstrating that transformer-based approaches are highly effective for conflict-domain stance detection while highlighting persistent challenges in cross-topic generalization and neutral class prediction.

12.
arXiv (CS.CV) 2026-06-17

TaFD: Threat-Aware Frequency Decoupling for Adversarial Robustness against Heterogeneous Attacks

Multi-threat robustness remains a fundamental challenge in deep learning. Although joint adversarial training (JAT) is widely adopted, it suffers from negative transfer under heterogeneous threats, particularly between $\ell_p$-bounded and semantic attacks. Through first-order gradient analysis, we formalize this as gradient incompatibility and theoretically establish the necessity of decoupled optimization. We further reveal that these conflicting threats exhibit separable spectral characteristics in the frequency domain. Motivated by this observation, we propose Threat-aware Frequency Decoupling (TaFD), a two-stage defense framework that reformulates JAT as a frequency-domain divide-and-conquer paradigm. TaFD first discovers latent threat domains via unsupervised clustering of attack spectral prototypes and trains a lightweight classifier for inference-time threat domain identification. Conditioned on the prediction, TaFD employs a Frequency-Conditional Convolution that learns threat-domain-specific spectral masks and routes each sample to the corresponding expert, enforcing structural parameter separation and alleviating optimization conflicts. We validate TaFD on three representative image-classification benchmarks (CIFAR-10, CIFAR-100, and Tiny-ImageNet) and on two representative architectures (the convolutional ResNet and the hybrid-transformer MobileViT). Extensive results demonstrate that TaFD achieves more balanced robustness against heterogeneous attacks than existing JAT and frequency-domain baselines, improving average robust accuracy by approximately 11\% over the strongest baseline while maintaining leading clean accuracy.

13.
arXiv (CS.AI) 2026-06-15

Exact Linear Attention

作者:

arXiv:2605.18848v4 Announce Type: replace-cross Abstract: This paper introduces Exact Linear Attention (ELA), a mechanism that achieves linear computational complexity for Transformer attention by exploiting the exact decomposition property of kernel functions, thereby eliminating approximation error. We identify and address two key limitations of prior linear attention – gradient explosion and token attention dilution – by imposing kernel constraints that ensure non-negativity, discriminability, and geometric interpretability. Several kernel functions are proposed, including the Hadamard Exp Kernel, Summation Squared Euclidean Distance Kernel, and Subtraction Squared Euclidean Distance Kernel, each tailored for specific attention behaviors. Beyond the core attention formulation, the paper presents three engineering innovations: (1) a Hyper-Link structure that replaces traditional residual connections to mitigate gradient degradation; (2) a Memory Lobe module based on bidirectional linear attention, which captures "transformation flow" across layers to implement qualitative memory and an implicit reinforcement learning paradigm; and (3) a routing-score-based bias mechanism for Mixture-of-Experts (MoE) to improve interpretability and semantic alignment. Experimental results demonstrate that ELA achieves up to 6x faster decoding speed and 75% reduction in KV cache memory usage compared to full attention, while maintaining comparable or superior training performance. The proposed memory module accelerates convergence and enhances generalization. Furthermore, we extend the linear attention principle to vision models, yielding YOLO-LAT, which attains up to 4.3x GPU inference speedup and 7.9x parameter reduction with competitive detection accuracy. These results underline the broad applicability of exact linear attention for scaling Transformer models to ultra-long sequences and efficient visual tasks.

14.
arXiv (CS.CV) 2026-06-15

QualiaNet: An Experience-Before-Inference Network

作者:

Human 3D vision involves two distinct stages: an Experience Module, where stereo depth is extracted relative to fixation, and an Inference Module, where this experience is interpreted to estimate 3D scene properties. Paradoxically, although stereo vision does not provide us with absolute distance information, it nonetheless affects our inferences about distance. We propose the Inference Module exploits a natural scene statistic: near scenes produce vivid disparity gradients, while far scenes appear comparatively flat. QualiaNet implements this two-stage architecture computationally: disparity maps simulating human stereo experience are passed to a CNN trained to estimate distance. The network can recover distance from disparity gradients alone, validating this approach.

15.
arXiv (CS.AI) 2026-06-15

A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian Prediction

arXiv:2606.14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve. Yet element-wise agreement with the converged Hamiltonian, an implicit fixed point of the self-consistent field iteration, does not determine the occupied subspace that governs orbital energies and densities. Here we present HamEvo, a neural operator that learns the single-step self-consistent update and returns the converged Hamiltonian as its fixed point. HamEvo is pre-trained on intermediate self-consistent trajectories and calibrated at equilibrium with density-matrix supervision. Across benchmarks from MD17 to drug-like QMugs, HamEvo lowers Hamiltonian errors by 35-49% over direct-regression and deep-equilibrium baselines, and predicts QMugs HOMO and LUMO energies with mean absolute errors of 0.036 and 0.053 eV, near the 1 kcal/mol chemical-accuracy scale. Few-shot fine-tuning with only 20 reference conformations extends HamEvo to molecules of up to 122 atoms, well beyond the size range covered by pre-training. With thermal molecular-dynamics sampling, HamEvo captures temperature-dependent HOMO-LUMO gap renormalization beyond the harmonic approximation. Inference is up to 242 times faster than conventional DFT.

16.
arXiv (CS.CV) 2026-06-15

Pix2Fact: When Vision Is Not Enough – Benchmarking Fine-Grained VQA with Web Verification on High-Resolution Real-World Scenes

Despite progress on general tasks, vision-language models (VLMs) still struggle with challenges that demand both fine-grained visual grounding and external knowledge, a synergy overlooked by existing benchmarks that evaluate these abilities in isolation. To fill this void, we introduce Pix2Fact, a visual question-answering benchmark designed to assess expert-level visual perception and knowledge search. Pix2Fact comprises 1,000 high-resolution (4K+) images spanning eight scenarios. Its questions and answers are meticulously crafted by PhD-holding annotators from top global universities across diverse disciplines. Each question requires detailed visual grounding and the integration of external knowledge. Evaluating ten state-of-the-art VLMs, including proprietary models such as Gemini-3.1-Pro and GPT-5.4, we find that Pix2Fact poses a formidable challenge: the most advanced model (Gemini-3.1-Pro) achieves only 51.7% average accuracy, even with access to visual ground truth and search tools. Our analysis attributes this low accuracy to three factors, frequent visual grounding errors even with visual ground truth, shallow search harnessing, and VLM's inability to retrieve long-tail, unstructured local information. This striking gap exposes the limitations of current models in assisting humans with real-world scenarios that demand overwhelming visual comprehension. We believe Pix2Fact will serve as a critical benchmark to drive the next generation of language-vision agents that seamlessly integrate fine-grained perception with robust knowledge search.

17.
arXiv (quant-ph) 2026-06-19

Many-Body Protection of Topological Edge Memory in Strong Interacting Quenches

arXiv:2606.19437v1 Announce Type: cross Abstract: Quantum quenches drive edge states far from equilibrium, yet whether the memory of a topological initial state survives in a non-integrable, interacting system has remained largely unexplored. We study this question in the bond-alternating XXZ chain – an interacting Su–Schrieffer–Heeger model hosting symmetry-protected topological edge modes with markedly enhanced boundary magnetization – and analyze quenches across all combinations of single-particle and many-body initial and final Hamiltonians. The results organize by a single distinction as we rigorously establish in this work: whether the post-quench Hamiltonian is free or genuinely interacting. For a free post-quench Hamiltonian, the dynamics is solved exactly by a correlation-matrix approach; the boundary-mode return amplitude decays as $t^{-3/2}$, and initial interactions enter only through a dressed one-body density matrix. For a genuinely interacting post-quench Hamiltonian, finite-time stability bounds prove that away from local resonances the first-dimer magnetization remains stable on time windows growing as arbitrarily large powers of the inverse inter-dimer coupling. Matrix product state simulations across all four protocols show that interactions in the final Hamiltonian markedly extend finite-time boundary memory – with local suppression near the isotropic $SU(2)$ point – revealing a many-body protection mechanism in a non-integrable system where scrambling would otherwise wash out initial-state memory fast.

18.
arXiv (CS.CL) 2026-06-12

Rigel: Reverse-Engineering the Metal 4.1 Tensor Compute Path on the Apple M4 Max GPU

Apple's Metal 4.1 exposes a tensor compute path: the Metal Performance Primitives (MPP) matmul2d operation over cooperative_tensor fragments, whose interface is documented but whose hardware behavior is deliberately hidden. The specification states which data-type rows are supported, never whether they are hardware-accelerated, where the operation physically executes, what its accumulator width is, or how it partitions matrix fragments across threads. We present Rigel, an empirical characterization of this path on a single Apple M4 Max (a pre-neural-accelerator generation). Using a checksum-gated, provenance-tracked microbenchmark harness, Rigel recovers eleven facts the v4.1 specification hides or contradicts. The headline finding: the Metal 4.1 fp8 (E4M3) matmul2d is emulated, not accelerated: it sustains 0.94x the throughput of fp16 despite reading half the operand bytes, so on M4 it is a memory-footprint feature, not a performance feature. We further show, via a three-signal triangulation (throughput ceiling, comparison against simdgroup_matrix, and per-rail power attribution), that matmul2d executes entirely on the GPU shader cores with no dedicated matrix datapath and no evidence of Apple Neural Engine routing; that it accumulates in >=fp32; and we reconstruct the opaque 8x8 cooperative_tensor fragment layout Apple documents nowhere. Acting on the characterization, a hand-fused GEMM + bias + GELU kernel beats the decomposed path by +6.5-12.9% in the cache-resident regime. All findings are reproducible from committed MIT-licensed code and per-cell CSVs.

19.
arXiv (CS.AI) 2026-06-19

Toward Calibrated Mixture-of-Experts Under Distribution Shift

arXiv:2606.20544v1 Announce Type: new Abstract: Calibration aligns a model's predictive uncertainty with the frequencies of its empirical outcomes and is important for understanding and trusting reported probabilities. Recent work shows that enforcing calibration at the level of individual predictors can improve ensemble accuracy and calibration, with mixture-of-experts (MoE) models showing strong empirical improvements in particular; however, the conditions under which calibration helps MoE are not well understood. In this work, we study how MoE models behave under distribution shift, focusing on how routing mechanisms interact with expert-level calibration. We show that expert calibration is sufficient to ensure calibration of the overall model under a broad class of distribution shifts in hard-routed models, but is insufficient for calibrating soft-routed models. To address this, we propose an adversarial reweighting that penalizes calibration errors of the routed aggregate under distribution shift, and we demonstrate that it improves the accuracy-calibration tradeoff both on average and on difficult subsets of the data, across model classes, prediction tasks, and distribution shifts.

20.
arXiv (CS.AI) 2026-06-19

Learning Geometric Representations from Videos for Spatial Intelligent Multimodal Large Language Models

arXiv:2606.05833v2 Announce Type: replace-cross Abstract: Multimodal Large Language Models (MLLMs) excel at 2D semantic understanding but lack intrinsic 3D awareness, resulting in representations that fail to maintain geometric and spatial consistency across video frames. Given the scarcity of large-scale 3D data, we present GeoVR, a novel framework that learns geometric representations using purely 2D video sequences. This approach effectively restructures the semantic latent space within MLLMs to unlock spatial intelligence. Rather than employing superficial feature mixing, GeoVR reshapes the internal representations of the MLLM by distilling geometry knowledge from pre-trained 3D foundation models. This is accomplished through a multi-objective learning strategy driven by four complementary geometric targets: (1) estimating inter-frame camera poses to embed varying viewpoint dynamics, (2) regressing dense depth maps to anchor physical distances, (3) predicting a metric scale factor for real-world calibration, and (4) distilling multi-scale 3D features to align the intermediate feature space. Guided by these explicit physical and geometric constraints, the model's internal representations naturally develop strong 3D awareness. Extensive experiments on spatial reasoning benchmarks demonstrate that GeoVR achieves state-of-the-art performance, establishing a new paradigm for endowing foundation models with spatial intelligence.

21.
arXiv (CS.LG) 2026-06-18

Do as the Romans Do: Learning Universal Behaviors from Heterogeneous Agents

arXiv:2606.18537v1 Announce Type: new Abstract: Humans often acquire new skills by observing others, since observed behaviors implicitly reveal how to act in an environment. However, observations drawn from a heterogeneous population introduce conflicting behavioral signals, making it difficult to determine which behaviors are worth imitating. We address this challenge with General Reward Inference and Disentanglement (GRID), a social learning method that extracts universally useful behaviors from a heterogeneous population of demonstrators pursuing different goals. GRID decomposes per-agent reward functions into a general reward, capturing behaviors shared across all agents, and specific rewards, capturing individual preferences and objectives. Training exclusively on the general reward provides a new paradigm of generalist pretraining. It yields a generalist agent that internalizes universal environmental competencies, such as safety and basic task proficiency, without the mode-averaging bias that afflicts standard learning from demonstration techniques. This generalist serves as a superior prior for fine-tuning to downstream tasks, including preferences unseen during training. Experiments across a synthetic basis function decomposition, multi-agent Craftax, and a continuous autonomous driving simulator (Highway-Env) confirm that GRID successfully disentangles reward structure in a semantically meaningful way, outperforms standard learning from demonstration baselines, and enables more efficient and stable specialization.

22.
arXiv (CS.AI) 2026-06-19

Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs

arXiv:2606.19374v1 Announce Type: cross Abstract: Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding. Proteins instead adopt complex three-dimensional conformations organized around secondary structure elements, such as $\alpha$-helices and $\beta$-sheets, which encode recurring local motifs and stabilizing hydrogen-bond interactions. In this work, we introduce a secondary-structure-aware graph neural network for protein representation learning. Residue-level node representations are augmented with secondary structure assignments, and graph edges are constructed from hydrogen-bond interactions filtered by their energetic strength. This design enables the model to capture both local structural context and long-range couplings that are central to protein stability and function. We evaluate the proposed approach on commonly used protein benchmarks and observe consistent improvements over existing graph-based methods. In addition, the resulting graph representations offer enhanced biological interpretability, as the learned connectivity aligns with established structural motifs. These findings suggest that incorporating secondary structure and energy-filtered hydrogen-bond topology provides an effective inductive bias for protein representation learning. The code is released at https://github.com/mohamedmohamed2021/SSProNet

23.
arXiv (CS.CV) 2026-06-16

Learning Sparse Latent Predictive Foundation Model for Multimodal Neuroimaging

Brain MRIs are routinely acquired as multiple complementary sequences with unique contrast weighting, including T1-weighed imaging (T1w) anatomic and fluid-sensitive T2-weighted (T2w) contrasts. However, methods for learning unified representations across the multitude of MRI contrast mechanisms at health-system scale are lacking. In this study, we introduce Neuro-JEPA, a sparse multimodal neuroimaging foundation model that combines a latent predictive objective with a Mixture-of-Experts architecture to encode brain MRI across core T1w, T2w, and fluid-suppressed FLAIR imaging (FLAIR). We further provide a systematic methodological study of architectural, masking, objective, and sparsity design choices beneficial for robust neuroimaging multimodal representation learning. Neuro-JEPA was pretrained on 1,551,862 scans from 428,647 studies after modality-specific preprocessing with data curation across three core structural brain MRI sequences. We evaluated the learned representations across clinical and research settings, including 25 tasks from three health systems: NYU Langone, NYU Long Island, and Massachusetts General Hospital, and 22 tasks from 12 public datasets, covering unimodal, multimodal and cross-domain evaluation configurations. Across these benchmarks, existing neuroimaging foundation models showed inconsistent gains over a simple convolutional neural network (CNN) baseline, whereas Neuro-JEPA achieved stronger and more consistent performance across all evaluated settings. These results establish a scalable methodological framework for multimodal neuroimaging representation learning and highlight the need for foundation model evaluation protocols that include simple baselines, clinically heterogeneous cohorts and controlled multimodal comparisons.

24.
arXiv (CS.LG) 2026-06-18

Fair Online Resource Allocation

arXiv:2606.18679v1 Announce Type: cross Abstract: We study the problem of fair online resource allocation, motivated by applications such as refugee resettlement and airline scheduling, where agents arrive sequentially and must be assigned to facilities with limited capacities. We introduce a model that maximizes the overall welfare subject to resource constraints and a Lipschitz fairness requirement, which ensures that similar agents arriving in the same batch receive similar expected outcomes. We first analyze the offline problem, proving that the value of the optimal fair allocation is at least an $\Omega(1/\gamma)$ fraction of the optimal unfair allocation, where $\gamma$ is the fairness coefficient, thereby bounding the price of fairness. For the online setting, we propose an algorithm based on dual mirror descent that enforces fairness constraints within batches while estimating optimal dual variables. We prove that this algorithm achieves sublinear regret relative to the optimal offline fluid benchmark. Finally, we validate our theoretical results using real-world data from the Refugee Economies Programme, demonstrating the algorithm's performance and examining the trade-offs between welfare maximization and fairness enforcement.

25.
arXiv (CS.CL) 2026-06-16

Pepti-Agent: An AI Agent for Peptide Design and Optimization

Therapeutic peptides occupy a valuable design space between small molecules and biologics, but their development requires satisfying several competing constraints at once: solubility, hemolytic activity, and nonspecific surface fouling are governed by overlapping sequence features, so improving one property often degrades another. Computational design addresses this by pairing generative models with sequence-based property predictors, iteratively proposing and refining candidates. However, these components are typically wired together as monolithic scripts that are difficult to inspect, extend, or reuse, and they often refine sequences by natural-language reasoning rather than by tracking the evolving multi-property state of each candidate. We present Pepti-Agent, a closed-loop, peptide-specific framework that exposes generation, property prediction, and single-residue mutation as independently inspectable Model Context Protocol (MCP) tools. A large language model controller invokes these tools and consults live predictor output between calls, so refinement is guided by each sequence's current property profile rather than by language reasoning alone. Task-specific PeptideGPT models generate candidates, ProtBERT-based classifiers score solubility, hemolysis, and non-fouling, and two interchangeable mutation operators propose sequence edits. By recording a per-step trace of controller decisions, predictor outputs, and accepted mutations, Pepti-Agent offers a reproducible substrate for benchmarking multi-objective design strategies and for prioritizing candidates for experimental validation.