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01.
arXiv (CS.LG) 2026-06-19

Multi-Modal Contrastive Learning for Implicit Earth Embeddings via Location Tying

arXiv:2606.20167v1 Announce Type: new Abstract: Spatial prediction tasks are often limited by a lack of high-quality labelled ground-truth observations. To overcome this challenge, self-supervised pre-training is a possible solution, with contrastive learning dominant for location encoders. Those approaches usually align geographic coordinates with just one additional modality. We propose two multimodal contrastive learning architectures: Multimodal Embedding via Location Tying (MELT) and Sequential Alternating Location Training (SALT). These architectures expand this framework beyond two modalities by utilising unpaired geospatial data. Both methods are technically viable and match the performance of the strongest two-modality baseline (SATCLIP) across four downstream tasks. However, increasing the number of modalities does not consistently improve performance, suggesting that the chosen location encoder is the main limitation - the contrastive objective reaches its peak early, regardless of modality diversity or pre-training volume. MELT provides more stable training than SALT and presents a stronger foundation for future scaling.

02.
arXiv (CS.LG) 2026-06-19

Unsupervised Causal Abstractions Discovery

arXiv:2606.19594v1 Announce Type: new Abstract: Causal abstractions formalize when a high-level structural causal model (SCM) captures the interventional behavior of a lower-level SCM. Existing applications of this notion largely follow a hypothesis-testing paradigm: an expert proposes a candidate high-level model and then evaluates if the low-level system implements it. We study the complementary problem of learning a high-level model directly from low-level measurements. Our contributions leverage hypotheses from low-rank causal discovery, and can be summarized as follows: (1) we show that observations generated by a low-rank graph induce latents that form a causal abstraction, (2) we provide identifiability results about these latents, and (3) we propose a practical objective to learn this high-level SCM.

03.
arXiv (CS.AI) 2026-06-15

Moonlight in Latent Space: Chirality and Structural Correspondence Between Beethoven's Op. 27 No. 2 and Machine Learning Mechanisms

arXiv:2606.14612v1 Announce Type: cross Abstract: We show that the three movements of Beethoven's "Moonlight Sonata" (Op. 27 No. 2) instantiate three distinct machine learning architectures – not by analogy, but by structural correspondence. Through computational analysis of the score (entropy, Jensen-Shannon divergence, dissonance, hand distributional overlap, self-similarity matrices, temporal memory decay, and contextual pitch embeddings), we establish four counterintuitive findings: (1) perceived musical "temperature" is governed by throughput, not distributional width; (2) the lightest movement carries the highest dissonance; (3) the movements implement streaming, recurrent, and periodic positional encoding memory architectures; and (4) the same pitch class acquires different contextual identities across movements, analogous to contextual vs.static embeddings in NLP – and unsupervised clustering recovers the tonal structure without music-theoretic input. We construct a reverse sonification (decoding analytical features back into MIDI) and quantify the chirality of the encode-decode cycle: what distributions preserve and sequential ordering destroys. Prompted by a listener's observation that the decoded piece sounds like "mirror isomers that can't be superimposed," the chirality measurement reveals reconstruction loss increasing monotonically with n-gram order. Bootstrap baselines and subsample checks confirm all movements carry sequential information above noise, though raw values are confounded by sample size. Cross-domain comparison shows natural language has higher chirality than music, reflecting stronger sequential constraints.

04.
bioRxiv (Bioinfo) 2026-06-22

Dynamic balance of sparse flux vectors for efficient simulation of culture dynamics and metabolic network reduction

Dynamic Flux Balance Analysis (DFBA) enables simulation of microbial culture dynamics under changing environmental conditions, but remains computationally expensive for tasks such as parameter calibration and fermentation optimization when applied using genome-scale metabolic models (GEMs). To address this challenge, we introduce Dynamic Flux Vector Balancing (DFVB), a reformulation of DFBA that solves an equivalent problem using a pre-computed, sparse basis of flux solutions that reduces the dimensionality of the internal optimization problem without information loss. Notably, DFVB provides a compact, interpretable representation of flux states that can readily identify dynamically inactive pathways and enable simulation-based automatic metabolic network reduction. We showed that DFVB produces the same culture dynamics as DFBA across multiple model scales and conditions, and identifies inactive reactions more accurately than Flux Variability Analysis (FVA) when compared to transcriptomic data profiles. Furthermore, computational performance analyses demonstrated that integrating DFVB with solver warm-start strategies and model reduction enhances computational efficiency relative to DFBA, yielding up to 3-fold reductions in simulation time for large-scale metabolic models. Finally, kinetic parameter estimation of culture dynamics with DFVB in two fermentation scenarios using a large-scale yeast GEM reached equal or higher prediction fidelity and narrower confidence intervals than DFBA, indicating improved parameter identifiability and robustness. Together, these results position DFVB as a scalable, robust, and biologically coherent framework for dynamic metabolic modeling, easing the integration of GEMs for culture dynamics simulation.

05.
arXiv (CS.LG) 2026-06-16

Data-Centric Benchmarking of Exploit Generation in LLMs: Understanding the Impact of Fine-Tuning

arXiv:2606.15123v1 Announce Type: cross Abstract: We study the task of CVE-conditioned exploit generation, where a model drafts proof-of-concept (PoC) exploits given software vulnerability context. We adopt a data-centric approach, constructing a high-quality dataset via multi-stage preprocessing and introducing a scalable evaluation framework with LLM-as-judge and fine-grained rubrics. Under this unified setup, we benchmark 17 large language models across 8 evaluation criteria, providing systematic insights into their zero-shot capabilities. We further show that a compact 8B open-weight model, when fine-tuned on curated data, achieves over 42.5% improvement in exploit quality and rivals some proprietary models when combined with simple test-time rejection strategies. Our results highlight the importance of data quality, structured supervision, and evaluation design for reliable exploit generation, suggesting that these factors can be as critical as model scale in adapting LLMs to cybersecurity tasks.

06.
arXiv (quant-ph) 2026-06-16

Diagonal-Budgeted Trotterization for Efficient Quantum Hamiltonian Simulation

arXiv:2606.16959v1 Announce Type: new Abstract: Efficient classical simulation of quantum Hamiltonian dynamics is often bottlenecked by exponential state growth and the overhead of generic sparse linear algebra. We introduce diagonal-budgeted Trotterization, a structure-aware strategy that decomposes Hamiltonians into factors preserving diagonal sparsity while tightly controlling fidelity loss. Our implementation, HamSim, utilizes a compact diagonal-sparse data layout and specialized C++/CUDA kernels to bypass the overheads of generic formats like CSR. By leveraging SIMD vectorization, multithreading, and GPU acceleration, HamSim achieves high performance across heterogeneous architectures. Benchmarks on the HamLib suite show that HamSim significantly outperforms Qiskit-Aer. On CPUs, HamSim attains speedups of $182$–$1,269\times$ on optimization instances (TSP, MaxCut) and $4.8$–$841\times$ on physical models (TFIM, Heisenberg). On GPUs, it achieves up to $178\times$ speedup for $12$–$16$ qubit problems. Unlike traditional Trotterization, HamSim maintains near-perfect fidelity without requiring exponential steps. This demonstrates that diagonal-aware numerical kernels provide a scalable foundation for high-fidelity classical Hamiltonian simulation.

07.
bioRxiv (Bioinfo) 2026-06-12

ProMiSE: Protein Multi-State Evaluation Benchmark in Biological Contexts

Proteins are inherently dynamic, with biological functions often emerging from transitions between multiple conformational states. While recent breakthroughs have largely addressed the static structure prediction problem, no systematic benchmark exists to demonstrate how well current models capture functionally relevant dynamics. We introduce ProMiSE, the first benchmark that provides both a dataset and an evaluation scheme, based on native biological assemblies and integrating major conformational change mechanisms - intrinsic, ligand-induced, and protein-induced - within a single curated dataset. We conducted a comprehensive evaluation of state-of-the-art structure prediction models, including AlphaFold3 and recent generative approaches. Our findings reveal that current models exhibit a limited ability to sample intrinsic multi-states and are often insensitive to biological context in induced scenarios. Internal representation analysis suggests that training-data exposure can shift predictions toward dominant conformational states over alternative biologically relevant states, primarily at the structure module. In contrast, results from BioEmu indicate that reducing decoding-stage bias can substantially improve multi-state sampling without major changes to upstream pair representations.

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

Recognizing and Reconstructing a Multi-Unit Floor Plan

Digital twins have a major potential to form a significant part of urban management in emergency planning, as they allow more efficient designing of the escape routes, better orientation in exceptional situations, and faster rescue intervention. Nevertheless, creating the twins still remains a largely manual effort, due to a lack of 3D-representations, which are available only in limited amounts for some new buildings. Thus, in this paper we aim to synthesize 3D information from commonly available 2D architectural floor plans. We propose two novel pixel-wise segmentation methods based on the MDA-Unet and MACU-Net architectures with improved skip connections, an attention mechanism, and a training objective together with a reconstruction part of the pipeline, which vectorizes the segmented plans to create a 3D model. The proposed methods are compared with two other state-of-the-art techniques and several benchmark datasets. On the commonly used CubiCasa benchmark dataset, our methods have achieved the mean F1 score of 0.86 over five examined classes, outperforming the other pixel-wise approaches tested. We have also made our code publicly available to support research in the field.

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

FlowRL: A Taxonomy and Modular Framework for Reinforcement Learning with Diffusion Policies

arXiv:2603.27450v2 Announce Type: replace Abstract: Thanks to their remarkable flexibility, diffusion models and flow models have emerged as promising candidates for policy representation. However, efficient reinforcement learning (RL) upon these policies remains a challenge due to the lack of explicit log-probabilities for vanilla policy gradient estimators. While numerous attempts have been proposed to address this, the field lacks a unified perspective to reconcile these seemingly disparate methods, thus hampering ongoing development. In this paper, we bridge this gap by introducing a comprehensive taxonomy for RL algorithms with diffusion/flow policies. To support reproducibility and agile prototyping, we introduce a modular, JAX-based open-source codebase that leverages JIT-compilation for high-throughput training. Finally, we provide systematic and standardized benchmarks across Gym-Locomotion, DeepMind Control Suite, and IsaacLab, offering a rigorous side-by-side comparison of diffusion-based methods and guidance for practitioners to choose proper algorithms based on the application. Our work establishes a clear foundation for understanding and algorithm design, a high-efficiency toolkit for future research in the field, and an algorithmic guideline for practitioners in generative models and robotics. Our code is available at https://github.com/typoverflow/flow-rl.

10.
arXiv (CS.LG) 2026-06-18

KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction

arXiv:2506.13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands, overlooking their valuable biochemical knowledge associated with binding affinity. To address this limitation, we propose KEPLA, a novel deep learning framework that explicitly integrates prior knowledge from Gene Ontology and ligand properties to enhance prediction performance. KEPLA takes protein sequences and ligand molecular graphs as input and optimizes two complementary objectives: (1) aligning global representations with knowledge graph relations to capture domain-specific biochemical insights, and (2) leveraging cross attention between local representations to construct fine-grained joint embeddings for prediction. Experiments on two benchmark datasets across both in-domain and cross-domain scenarios demonstrate that KEPLA consistently outperforms state-of-the-art baselines. Furthermore, interpretability analyses based on knowledge graph relations and cross attention maps provide valuable insights into the underlying predictive mechanisms.

11.
arXiv (CS.LG) 2026-06-19

Towards Modality-imbalanced Federated Graph Learning: A Data Synthesis-based Approach

arXiv:2606.20382v1 Announce Type: new Abstract: MultiModal Federated Graph Learning (MM-FGL) offers a natural collaborative training paradigm, but its practical deployment is challenged by two granularities of modality imbalance. Client-level imbalance occurs when certain clients lack entire modalities, while node-level imbalance occurs when individual nodes exhibit missing visual or textual attributes. While several relevant studies exist, our investigation reveals that they predominantly target graph-agnostic or centralized scenarios, rendering them difficult to adapt directly. To address these challenges, we formalize modality-imbalanced MM-FGL as an implicit graph-aware latent semantic representation synthesis problem. This paradigm recovers missing modal semantics directly within the representation space, thereby maximizing alignment with the original data's semantic distribution and mitigating the high variance induced by missing modalities. To this end, we propose FedMGS (Federated Modality-aware Graph Synthesis), which integrates three core components. The availability-aware graph encoder prevents missing modalities from contaminating local structural propagation. The prototype-guided latent semantic synthesizer establishes cross-client semantic anchors for unavailable modalities. The reliability-calibrated semantic fusion mechanism regulates the impact of recovered latent representations prior to predictive readout. Extensive experiments on four tasks show that FedMGS consistently outperforms competitive baselines with gains up to 17.41% with best efficiency-performance tradeoff.

12.
medRxiv (Medicine) 2026-06-12

Effect of tenofovir on the outcomes of COVID-19 in persons with chronic hepatitis B: a nationwide cohort study in Sweden.

Background: Patients with chronic hepatitis B (CHB) may have an increased risk of severe COVID-19. Tenofovir has been hypothesized to confer protection against severe disease, but evidence is inconclusive. We evaluated the risk of severe COVID-19 among CHB patients treated with tenofovir compared with other nucleos(t)ide analogues (NAs). Methods and findings: In this nationwide, registry-based cohort study, we included all adults with CHB and laboratory-confirmed COVID-19 in Sweden between February 2020 and July 2022. Data from national health and socioeconomic registers were linked using unique personal identification numbers (PINs). Patients with HIV, hepatitis C, or hepatitis D coinfection were excluded. Exposure was defined as tenofovir versus other NA therapy. The primary outcome was severe COVID-19, defined as hospitalization >2 days or death within 30 days of diagnosis. Logistic regression was used to estimate adjusted odds ratios (aOR) with 95% confidence intervals (CI), controlling for age, sex, comorbidities, vaccination, socioeconomic status, and region of birth. Among 5,877 CHB patients with COVID-19, 672 were receiving NA therapy (437 tenofovir, 235 other NAs). Severe COVID-19 occurred in 8.0% of tenofovir-treated patients and 14.5% of those receiving other NAs (unadjusted OR 0.52; 95% CI, 0.31-0.85). After adjustment, the association was attenuated and no longer significant (aOR 0.72; 95% CI, 0.39-1.31). Older age, comorbidities, and unvaccinated status were strongly associated with severe disease. Conclusions: The apparent protective effect of tenofovir against severe COVID-19 in unadjusted analyses was largely explained by confounding factors. The risk of severe disease was primarily driven by age, comorbidities, and vaccination status. Prevention of severe COVID-19 in patients with CHB should instead focus on vaccination and management of comorbidities.

13.
arXiv (CS.LG) 2026-06-16

QuantKAN: A Unified Quantization Framework for Kolmogorov Arnold Networks

arXiv:2511.18689v3 Announce Type: replace Abstract: Kolmogorov–Arnold Networks (KANs) replace linear weights with spline-based functions, offering strong expressivity but posing challenges for low-precision deployment due to heterogeneous parameter distributions. We introduce QuantKAN, the first unified framework for quantization-aware training (QAT) and post-training quantization (PTQ) of KANs. The framework employs branch-aware quantizers for base and spline parameters and extends modern QAT and PTQ methods to spline-based layers across EfficientKAN, FastKAN, PyKAN, and KAGN. Experiments on MNIST, CIFAR-10/100, TinyImageNet, and ImageNet provide the first unified QAT/PTQ KAN benchmarks and show that DSQ is the most robust QAT method at aggressive low-bit settings, while GPTQ is the strongest PTQ method at moderate precision. Sensitivity analyses reveal architecture-specific failure modes: spline/basis parameters dominate in FastKAN, while base or scaling parameters dominate in EfficientKAN, GRAM, and PyKAN. Vivado HLS estimates on a Xilinx UltraScale+ device further suggest up to 3.32$\times$ throughput and 7.7$\times$ lower estimated dynamic energy per inference under W4A4, exposing a residual basis-evaluation tax that motivates basis-aware microarchitecture. QuantKAN is available at https://github.com/OSU-STARLAB/QuantKAN/.

14.
arXiv (quant-ph) 2026-06-19

Strain- and Electric-Field-Tunable Valley Polarization in Mo0.75V0.25Te2(Mo3VTe8) for Valleytronic Application

arXiv:2606.19954v1 Announce Type: cross Abstract: Valley polarization in 2D TMDs is promising for low-power valleytronic and spin-valley information processing, but time-reversal symmetry in pristine nonmagnetic TMDs keeps the K+ and K- valleys degenerate, limiting device applications. In this work, we investigated the structural stability, electronic properties, and tunable valley polarization of V-alloyed MoTe2 monolayer, Mo0.75V0.25Te2, using first-principles density functional theory (DFT) calculations. Substitutional alloying of MoTe2 with V introduced magnetic exchange interaction, which, together with spin-orbit coupling (SOC), lifted the valley degeneracy at the unequal valleys. The alloyed structure was found to be energetically and dynamically stable due to the absence of imaginary phonon modes. In pristine MoTe2, SOC produced spin splittings of 34.0 meV and 218.9 meV in the conduction bands and valence bands, respectively, but no valley polarization was observed. In contrast, Mo0.75V0.25Te2 exhibited spontaneous valley polarization of 37.3 meV in the conduction band and 78.2 meV in the valence band. The valley polarization was further enhanced by external electric fields and biaxial strain. A transverse electric field along the crystal c axis produced the maximum valley splitting of 132.8 meV in the valence band, whereas biaxial tensile strain increased the valence band valley splitting up to 160.8 meV. The maximum conduction band valley splitting reached 54.4 meV under 2% biaxial compressive strain. These results demonstrated that V alloying, combined with electric-field and strain engineering, provides an effective strategy for achieving large and tunable valley polarization in MoTe2. Thus, Mo0.75V0.25Te2 can be considered a promising 2D platform for tunable valleytronic device applications, such as transistors and sensors.

15.
arXiv (CS.LG) 2026-06-11

Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

arXiv:2606.11574v1 Announce Type: new Abstract: In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.

16.
arXiv (CS.LG) 2026-06-11

Higher-Order Token Interactions via Quantum Attention

arXiv:2606.11673v1 Announce Type: cross Abstract: Standard dot-product self-attention computes, in a single layer, only pairwise (order-2) interactions between tokens; representing a generic order-$k$ interaction is known to require either super-quadratic resources in one layer or composition across depth. We introduce Quantum Higher-Order Attention (QHA), a shallow, hardware-realizable quantum attention head that, via data re-uploading and an all-to-all non-Clifford entangler, synthesizes order-$k$ token interactions inside the circuit and exposes them through a local single-qubit read-out. We prove (i) an expressivity separation: any single standard self-attention layer with embedding dimension $m$, $H$ heads and $p$-bit precision satisfying $mHp=o(N/\log\log N)$ cannot represent the order-$k$ correlation family that one QHA head represents with circuit depth $O(\log k)$ ($O(k)$ two-qubit gates); and (ii) a trainability guarantee for its local-design instantiation: with a local read-out and $O(\log n)$ depth the gradient variance is $\Omega(1/\mathrm{poly}(n))$ (no barren plateau), which we confirm empirically – while being explicit that the more expressive all-to-all instantiation we benchmark is trained empirically and shows exponentially decaying gradients. Empirically, at a $6.5\times$ smaller parameter budget, QHA generalizes hidden-subset parity of every order $k\le6$ from disjoint inputs, whereas the larger classical attention head collapses past order~2; consistent with theory, the size of the advantage tracks the target's Fourier degree - largest for parity and shrinking when low-order structure is present. As an application, QHA serves as a compact high-order interaction detector across three domains - genetic epistasis, learning-parity-with-noise, and graph triangle detection - reaching the noise ceiling at the smallest parameter budget where field-standard linear methods fail.

17.
arXiv (CS.CL) 2026-06-19

Leverage Is Not Reach: A Control-Window Law for Single-Neuron Steering in Language Models

Aligned language models gate behaviors such as refusal and language routing through sparse feed forward neurons, yet no theory predicts when a single neuron intervention controls a behavior coherently rather than collapsing the output. We develop a budget normalized control window framework for single neuron steering. A dose along one write direction reduces to one control coordinate: the alignment between the residual stream and the write, driven along a universal saturation curve in units of a coherence budget set by the residual norm divided by the write norm. Coherent control exists when a behavior trigger lies below the collapse ceiling. The same coordinate governs benign mode switches and refusal; the ceiling follows from weights and one generic forward pass, while triggers are measured at rollout. On fifteen held out neurons, the predicted ceiling has mean absolute error 0.14, about 0.07 in bulk layers, and the committed open or closed verdict holds on eleven against a ten of fifteen majority baseline. Closed cases expose three failure modes rather than violations: collapse before trigger, too little depth to propagate, or a normalization that caps how far one neuron can push. The law explains why local gradient attribution anti predicts control: true controllers write off the readout axis and carry a near zero first order gradient. A forward only contrastive screen made precise by the window recovers controllers that attribution misses. On refusal, the hardest case, intervention success is typed, not scalar: coherent bypass and strict actionable reach separate, so a neuron can flip refusal in fluent, on task text with no actionable content, and genuine actionable reach appears only for three of six audited Llama pivots and only at later rollout horizons. Single neuron steering is therefore a budgeted, typed audit of controllability rather than a fixed dose anecdote.

18.
arXiv (CS.LG) 2026-06-15

LoMC: Localized Multidirectional Correction for Refusal Suppression in Routed Foundation Models

arXiv:2606.13709v1 Announce Type: cross Abstract: We study controlled post-training refusal suppression in routed MoE and hybrid-MoE foundation models, aiming to increase non-refusal target-response behavior while preserving general capability under a compact intervention footprint. Existing broad direction-based edits can perturb general-purpose computation, whereas support-only expert edits often lack sufficient capacity to correct heterogeneous refusal representations. To address this limitation, we introduce Localized Multidirectional Correction (LoMC), a support-gated intervention framework that follows a support-then-correction execution order: it first identifies a compact edit support, then aggregates prototype correction directions into layer-wise correction directions, and finally applies rank-one layer-wise correction only within the selected support. By using the edit support as a structural gating constraint, LoMC increases correction capacity without expanding the intervention scope. Experiments on text-only and multimodal safety benchmarks across four routed backbones show that LoMC substantially improves non-refusal target-response behavior while maintaining general capability under a compact intervention footprint.

19.
arXiv (CS.AI) 2026-06-11

Multi-Rate Mixture of Experts for Accelerating Liquid Neural Network Training

arXiv:2606.12240v1 Announce Type: cross Abstract: Multivariate time-series data often exhibit complex temporal dependencies, irregular sampling, and heterogeneous dynamics across multiple time scales, making accurate sequence modeling particularly challenging. Traditional recurrent neural networks (RNNs), such as Long Short-Term Memory (LSTM) networks, operate in discrete time and may struggle to effectively capture continuous and irregular temporal behaviors. Liquid Neural Networks (LNNs) address some of these limitations through continuous-time dynamics, but standard LNN architectures typically rely on a single dynamical system, limiting their ability to model heterogeneous temporal patterns. To address these challenges, we propose a Multi-Rate Mixture-of-Experts (MR-MoE) framework built on top of Liquid Neural Networks. In the proposed architecture, multiple LNN-based experts operate at distinct time scales, enabling the model to explicitly separate fast-changing dynamics from slow-evolving temporal trends. A gating network further enables adaptive expert specialization based on input conditions. In addition, we incorporate both feature-level and temporal attention mechanisms to improve robustness, interpretability, and long-range dependency modeling. Feature-level attention suppresses noisy or irrelevant variables, while temporal attention selectively focuses on informative historical states. We evaluate the proposed framework on a complex multivariate time-series prediction task and compare it against strong baselines, including LSTM, monolithic LNN, and standard MoE models. Experimental results demonstrate that the proposed MR-MoE framework consistently achieves improved AUROC and AUPRC performance while maintaining favorable computational efficiency. These results highlight the effectiveness of combining continuous-time dynamics, multi-scale expert decomposition, and adaptive attention mechanisms for time-series modeling.

20.
arXiv (CS.AI) 2026-06-18

Information-Theoretic Measures in AI: A Practical Decision Guide

arXiv:2604.23716v2 Announce Type: replace Abstract: Information-theoretic (IT) measures are ubiquitous in artificial intelligence: entropy drives decision-tree splits and uncertainty quantification, cross-entropy is the default classification loss, mutual information underpins representation learning and feature selection, and transfer entropy reveals directed influence in dynamical systems. A second, less consolidated family of measures, integrated information (Phi), effective information (EI), and autonomy, has emerged for characterizing agent complexity. Despite wide adoption, measure selection is often decoupled from estimator assumptions, failure modes, and safe inferential claims. This paper provides a practical decision framework for all seven measures, organized around three prescriptive questions for each: (i) what question does the measure answer and in which AI context; (ii) which estimator is appropriate for the data type and dimensionality; and (iii) what is the most dangerous misuse. The framework is operationalized in two complementary artifacts: a measure-selection flowchart and a master decision table. We cover both AI/ML and decision-making agent application domains per measure, with standardized Bridge Boxes linking IT quantities to cognitive constructs. Three worked examples illustrate the framework on concrete practitioner scenarios spanning representation learning, temporal influence analysis, and evolved agent complexity.

21.
arXiv (CS.LG) 2026-06-19

Evaluating Universal Machine Learning Force Fields Against Experimental Measurements

arXiv:2508.05762v2 Announce Type: replace-cross Abstract: Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may not reflect real-world performance. We introduce UniFFBench, a comprehensive evaluation framework featuring the MinX dataset – a diverse collection of 1,500+ mineral systems spanning 85 elements, extreme thermodynamic conditions (0–5000 K, 0–1000 GPa), and structural complexity, including partial occupancy and disorder. This diversity, combined with experimental reference values for validation, enables assessment of UMLFF generalization across chemical space and conditions substantially beyond typical training scenarios. Our systematic evaluation of six state-of-the-art UMLFFs reveals a substantial ``reality gap'': models achieving impressive performance on computational benchmarks often fail when confronted with experimental complexity. Even the best-performing models exhibit higher density prediction error than the threshold required for practical applications. We observe disconnects between simulation stability and mechanical property accuracy, with prediction errors correlating with training data representation rather than the modeling method.

22.
medRxiv (Medicine) 2026-06-16

Language fMRI lateralization success and head motion in pediatric epilepsy patients with ADHD, and improvements based on fMRI task training

Introduction Language functional MRI (fMRI) is a valuable tool for presurgical planning in epilepsy. Functional MRI can be challenging in children, and head motion can compromise its utility. The candidacy of patients with ADHD for fMRI is sometimes queried regarding concerns about possible head motion. In 2020, we implemented an fMRI task training program, via telehealth and/or mock MRI. We aimed to determine whether training increased language lateralisation success and/or reduced head motion in all patients, and in those with ADHD. We also aimed to determine whether patients with ADHD exhibited more head motion during fMRI than those without ADHD. Methods We retrospectively identified 223 epilepsy (85%) and other neurosurgery patients, (241 scans including repeats) with language fMRI at Royal Children's Hospital, Melbourne, Australia, 2016-2024. There were 24 individuals with ADHD listed in the Electronic Medical Record, five of whom had diagnoses of both ADHD and autism; and nine with autism. Language lateralisation success was determined by clinician description recorded as left/right/bilateral in the medical record. 99 patients were provided the training including fMRI task practise. Head motion was quantified by maximum Framewise Displacement (FDmax; mm). Results ADHD was associated with lower language lateralisation success. Training was associated with greater language lateralisation success, across all patients, and in those with ADHD. Regarding ADHD and head motion, outliers in FDmax were seen in 5 young patients with ADHD. Data were trimmed to allow separate investigation of FDmax for the sample with and without extremes of head motion. In untrimmed data, FDmax was significantly higher in patients with ADHD than in those without. In trimmed data, FDmax was on average lower in patients with ADHD than those without, however this was not statistically supported. Regarding training and head motion, across all patients, FDmax was significantly lower for scans with training than without. In patients with ADHD, FDmax was on average lower for scans with training, however training was not associated with FDmax. Conclusions Language fMRI training was associated with higher language lateralization success, particularly in patients with ADHD. Training was associated with reduced head motion across all patients. Although some young patients with ADHD had substantial head motion, most in our sample did not move more than those without ADHD. We conclude that the training program increases success of language fMRI, and that an ADHD diagnosis should not be a contraindication to language fMRI.

23.
arXiv (CS.CV) 2026-06-17

MLLMs Get It Right, Then Get It Wrong: Tracing and Correcting Late-Layer Textual Bias

When vision contradicts text, multimodal large language models (MLLMs) consistently favor text, even when images provide clear evidence otherwise. This bias poses risks for applications requiring visual grounding, yet its cause remains unclear. In this paper, we uncover a surprising finding: models often get it right initially, forming correct vision-based predictions in their intermediate layers, before changing their minds and favoring text in the final output. We call this "late-layer textual override". The visual information is encoded, it simply does not survive to the output. More intriguingly, we find that how predictions change reveals whether they're correct: 85% of failures shift toward text, while 89% of successes shift toward vision. This directional signature enables a simple but powerful intervention: when we detect a confident visual prediction being suppressed, we restore it. We propose CALRD (Conflict-Aware Layer Reference Decoding), a training-free method that recovers overridden predictions at inference time. Experiments across five MLLMs of varying architectures demonstrate up to 9.4% absolute improvements on conflict benchmarks while largely preserving standard performance, without training or external knowledge. It recovers what the model already knew but failed to preserve.

24.
Nature (Science) 2026-06-17

Optical metasurfaces for general vision processing on the edge

作者:

Large-scale artificial intelligence (AI) models achieve notable performance in computer vision but require substantial computational resources, limiting their deployment on edge devices1,2. Optical neural networks (ONNs) promise reduced latency and energy consumption by making use of the inherent parallelism of light3. However, present ONNs struggle to scale and are confined to simple tasks, owing to the challenges of replicating exact algebraic operations of digital models using physical (analogue) systems. This work introduces a new paradigm that directly embeds core computer vision principles, including similarity-based recognition, attention-guided perception and detail–context fusion, into a large-scale optical metasurface. By unifying optical physics with these computer vision fundamentals, we develop a photonic–electronic engine that overcomes scalability and generality barriers, enabling high-accuracy, general-purpose computer vision at the edge. The resulting system combines a 41-million-parameter optical metasurface front end with a co-designed, ultraefficient 87,000-parameter digital back end, outperforming many digital models with tens of millions of parameters across object detection, segmentation, 3D reconstruction and video understanding. We build a deployable prototype and demonstrate real-time edge visual processing in natural scenes. This work represents a path towards practical optical computing for general vision tasks in complex natural environments, enabling a new paradigm for low-energy, low-latency, real-time on-device vision intelligence. By embedding core computer vision principles into a large-scale optical metasurface, an efficient vision processing system using far fewer parameters is demonstrated to outperform many digital models and enables deployment on edge devices.

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

The Information-Theoretic Benefit of Shared Representations under Orthogonality Constraints

arXiv:2606.16028v1 Announce Type: new Abstract: Modern deep learning architectures are increasingly multi-task and multi-modal, using a pretrained foundation model combined with task-specific, fine-tuned models. Empirically, exploiting similarity across different problems, instead of solving them individually, can significantly improve overall performance. While the generalization and sample complexity properties of multitask learning have been widely studied, the parametric complexity of joint approximation in comparison to separate approximation remains less well understood. The question is particularly relevant in modern deep learning, where models are increasingly required to satisfy structural constraints such as equivariance, conservation laws, or orthogonality. We prove lower and upper bounds on the description-length for separate and joint approximation classes, respectively, in uniform norm. We build a class of orthogonal functions by composing a shared hard feature, realized by a Rademacher-Haar wavelet series, with Sawtooth-Walsh readouts to enforce orthogonality of output coordinates. The dyadic tree structure of the Rademacher-Haar wavelet concentrates the approximation hardness in the common feature component, while the readouts act as task-specific heads. Using an information-theoretic framework, we obtain a sharp gap between the optimal approximation rates achievable by joint and separate coding. Finally, we realize this separation in a neural network model using Heaviside activations via reduction to triangle-wave approximation. Our results show that even under an orthogonality constraint joint approximation requires strictly fewer bits in compositional architectures, provided the tasks share a latent hard feature. This provides theoretical insight into the description-length-efficiency of compositional multi-output architectures and clarifies how neural networks can retain expressivity under geometric constraints.