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01.
arXiv (CS.AI) 2026-06-18

QSignAI: Quantum-Randomness-Seeded Identity Signatures at the Intersection of AI for Science and Science for AI

arXiv:2605.27729v2 Announce Type: cross Abstract: The 2024-2025 Nobel and Turing awards recognised AI and quantum science simultaneously. Yet no deployed system has brought these streams together for the public. This paper presents QSignAI, a production-deployed platform demonstrating a bidirectional AI-quantum relationship in a real-time event participation system. We address three questions: can quantum-randomness generation via a two-source extractor be embedded in an AI-driven social platform with acceptable latency; can an AI bot make quantum phenomena perceptually legible to general audiences; and does the combined system work in practice? A conversational bot routes each participant's first message through a quantum pipeline comprising a Toeplitz two-source extractor over independent single-qubit Hadamard measurements on SV1 and DM1 simulators, plus a 2-qubit Bell state, producing a unique quantum-randomness-seeded identity signature per participant. The first two questions are answered through system architecture and qualitative deployment evidence from live events; the third through successful production deployment. The current deployment uses cloud quantum simulators; physical QPU randomness is the near-term extension. Measurable benchmarks are identified as priority future work.

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

The Metric Picks the Winner: Evaluation Choice Flips Model Rankings for Drug-Response Prediction in Unseen Chemistry

arXiv:2606.12639v1 Announce Type: new Abstract: Predicting how a cell's transcriptome responds to a drug it has never seen is a core, hard problem in computational cell biology: recent benchmarks show complex models often fail to beat trivial baselines once test compounds are held out by chemistry. We study one cell line and assay, THP-1 cells profiled by DRUG-seq, scored by the active-compound weighted MSE(wMSE) of the VCPI prediction contest. We propose a staged approach: dumb baselines (untreated control and mean training-compound response) that the field keeps failing to beat; non-parametric retrieval (a Tanimoto-weighted average of a held-out compound's nearest training compounds); and a fusion stage combining a frozen chemistry embedding with retrieval-support features to predict the residual over the mean, with an uncertainty head and gene programs. On the released VCPI THP-1 drug-seq data (14,026 training compounds), under a Bemis-Murcko scaffold split, the model ranking inverts depending on the metric. Under an inverse-variance per-gene proxy, a regularized linear regression on Morgan fingerprints appears to win over the deep models, retrieval, and ChemBERTa – the textbook "simple baselines win" result. But under the contest's true active-set metric (per-(gene, compound) Mejia weights, validated against the official scorer; mean baseline 0.535 vs the organizers' 0.507 reference), that reverses: the deep models win, our fusion decoder significantly beats the linear fingerprint baseline (-0.012 wMSE, paired bootstrap p < 10^-4), and the proxy's winner becomes the worst chemistry-aware predictor. Picking the metric picks the winner – to our knowledge the first demonstration on real held-out drug chemistry of the metric-calibration effect established largely on genetic perturbation. We release a reproducible pipeline wired to the official scorer that emits a valid submission over the real 1064 x 12,995 grid.

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

Smoothness Errors in Dynamics Models and How to Avoid Them

arXiv:2602.05352v3 Announce Type: replace Abstract: Modern neural networks have shown promise for solving partial differential equations over surfaces, often by discretizing the surface as a mesh and learning with a mesh-aware graph neural network. However, graph neural networks suffer from oversmoothing, where a node's features become increasingly similar to those of its neighbors. Unitary graph convolutions, which are mathematically constrained to preserve smoothness, have been proposed to address this issue. Despite this, in many physical systems, such as diffusion processes, smoothness naturally increases and unitarity may be overconstraining. In this paper, we systematically study the smoothing effects of different GNNs for dynamics modeling and prove that unitary convolutions hurt performance for such tasks. We propose relaxed unitary convolutions that balance smoothness preservation with the natural smoothing required for physical systems. We also generalize unitary and relaxed unitary convolutions from graphs to meshes. In experiments on PDEs such as the heat and wave equations over complex meshes and on weather forecasting, we find that our method outperforms several strong baselines, including mesh-aware transformers and equivariant neural networks.

04.
arXiv (quant-ph) 2026-06-16

Hardy and Cabello Arguments in Spatial and Temporal Frauchiger-Renner Scenarios

arXiv:2606.15467v1 Announce Type: new Abstract: We investigate Hardy- and Cabello-type logical structures within spatial and temporal extensions of the Frauchiger–Renner (FR) framework, embedding these constructions directly into the FR multi-observer architecture. In the spatial multi-observer scenario, both Hardy and Cabello contradictions arise, with the Cabello construction yielding the stronger violation,$\(\Delta_Cabello^{\max}=0.1078\)$, which exceeds the maximal Hardy probability $\(P_{H}^{\max}=\frac{5\sqrt{5}-11}{2}\approx 0.09017\)$. We then develop a sequential temporal FR protocol based on coherent multi-observer measurements performed on a single spin-$\tfrac12$ system. In this temporal setting, the Hardy contradiction disappears identically due to dynamical constraints imposed by sequential state updates, whereas a finite Cabello-type violation survives, \(\Delta_Cabello^{\max}\approx 0.0674\). Our results establish a fundamental structural distinction between spatial entanglement and temporal multi-observer correlations in FR-type logical scenarios, and demonstrate that certain observer-independent description failures persist even without spacelike separation.

05.
arXiv (CS.LG) 2026-06-19

Multimodal Concept Bottleneck Models

arXiv:2606.19882v1 Announce Type: cross Abstract: Concept Bottleneck Models (CBMs) enhance the interpretability of deep learning networks by aligning the features extracted from images with natural concepts. However, existing CBMs are constrained in their ability to generalize beyond a fixed set of predefined classes and the risk of non-concept information leakage, where predictive signals outside the intended concepts are inadvertently exploited. In this paper, we propose Multimodal Concept Bottleneck Model (MM-CBM) to address these issues and extend CBMs into CLIP. MM-CBM utilizes dual Concept Bottleneck Layers (CBLs) to align both the image and text embeddings into interpretable features. This allows us to perform new vision tasks like zero-shot classification or image retrieval in an interpretable way. Compared to existing methods, MM-CBM achieves up to 51.26% accuracy improvement on average across four standard benchmarks. Our method maintains high accuracy, staying within ~5% of black-box performance while offering greater interpretability.

07.
arXiv (CS.CL) 2026-06-18

CoreMem: Riemannian Retrieval and Fisher-Guided Distillation for Long-Term Memory in Dialogue Agents

Personalized dialogue agents require continuous long-term memory to maintain coherent interactions across multiple sessions. However, deploying these capabilities on consumer-grade hardware (e.g., 8 GB VRAM edge devices) introduces severe memory and compute bottlenecks. Existing systems typically rely on isotropic cosine similarity for retrieval and heuristic rules for context compression. These approaches lack a unified theoretical foundation, frequently suffering from the hubness problem in high-dimensional retrieval and syntactic fragmentation during compression. To overcome these limitations, we propose CoreMem, a resource-efficient edge-cloud memory architecture fundamentally unified by information geometry. First, Riemannian retrieval replaces cosine matching with a locally adaptive Fisher-Rao metric, effectively penalizing hub memories via Mahalanobis distance with O(Ndr) Woodbury acceleration for real-time search. Second, Fisher-guided discrete token distillation (FDTD) introduces a hierarchical sentence-to-token compression mechanism. It derives sensitivity scores from Fisher information traces, providing a principled compression-KL tradeoff augmented with explicit structural syntax protection. Evaluated on the LOCOMO and LongMemEval-S benchmarks, CoreMem achieves strong accuracy improvements, yielding substantial gains in Open-domain (+4.51 pp) and Temporal (+4.17 pp) reasoning. Extensive profiling confirms that CoreMem operates seamlessly within a strict 8 GB VRAM budget, successfully bridging the gap between resource-constrained edge devices and the demand for theoretically grounded, lifelong memory agents.

08.
arXiv (CS.LG) 2026-06-15

Towards Steering without Sacrifice: Principled Training of Steering Vectors for Prompt-only Interventions

arXiv:2605.05983v2 Announce Type: replace Abstract: Recently, steering vectors (SVs) have emerged as an effective and lightweight approach to steer behaviors of large language models (LLMs), among which fine-tuned SVs are more effective than optimization-free ones. However, current approaches to fine-tuned SVs suffer from two limitations. First, they require careful selection of steering factors on a per-SV basis to balance steering effectiveness and generation quality at inference time. Second, they operate as full-sequence SVs (FSSVs), which can sacrifice generation quality regardless of factor selection due to excessive intervention on the model generation process. To address the first limitation, we propose joint training of steering factors and directions, such that post-hoc factor selection is no longer required. Using neural network scaling theory, we find that moderately large initialization sizes and learning rates for steering factors are essential for stability and efficiency of joint training. To tackle the second limitation, we draw inspiration from representation fine-tuning and introduce Prompt-only SV (PrOSV), an SV that intervenes only on a few prompt tokens. Our empirical results show that PrOSV outperforms traditional FSSVs on AxBench when using our joint training scheme. We also find that PrOSV achieves a better tradeoff between general model utility and adversarial robustness than FSSV.

09.
arXiv (quant-ph) 2026-06-16

Optimizing Wigner Negativity in Scattering Processes Using Energetic Cost Functions

arXiv:2606.15101v1 Announce Type: new Abstract: Wigner negativities (WNs) are key signatures of non-Gaussian bosonic states and essential resources for quantum technologies. We study their generation in the scattering of coherent pulses by a two-level atom coupled to a one-dimensional reservoir, a unitary and energy-preserving platform. Optimization in this multimode setting is hindered by the complexity of evaluating Wigner functions. We overcome this challenge by introducing energetic cost functions that identify output modes most likely to host large negativities. First using incoherent energy and then isolating a genuinely non-Gaussian contribution, we demonstrate a strong correlation between these quantities and WNs. This correlation extends beyond short, intense pulses to encompass pulses of finite energy, where photons are scattered while the two-level atom is driven. Focusing on the energy-efficiency of the process, we show that maximally efficient generation takes place for one input photon, on average, spectrally mode-matched with the atom.

10.
arXiv (CS.CV) 2026-06-11

CountZES: Counting via Zero-Shot Exemplar Selection

Object counting in complex scenes is particularly challenging in the zero-shot (ZS) setting, where instances of unseen categories are counted using only a class name. Existing ZS counting methods that infer exemplars from text often rely on off-the-shelf open-vocabulary detectors (OVDs), which in dense scenes suffer from semantic noise, appearance variability, and multi-instance proposals. Alternatively, random image-patch sampling is employed, which fails to accurately delineate object instances. Since counting is sensitive to exemplar quality, such selection strategies often yield poorly representative exemplars, leading to inaccurate count estimation. To address these issues, we propose CountZES, an inference-only approach for object counting via ZS exemplar selection. CountZES discovers diverse exemplars through three synergistic stages: Detection-Anchored Exemplar (DAE), Density-Guided Exemplar (DGE), and Feature-Consensus Exemplar (FCE). DAE refines OVD detections to isolate precise single-instance exemplars. DGE introduces a density-driven, self-supervised paradigm to identify statistically consistent and semantically compact exemplars, while FCE reinforces visual coherence through feature-space clustering. Together, these stages yield a complementary exemplar set that balances textual grounding, count consistency, and feature representativeness. Experiments on diverse datasets demonstrate CountZES superior performance among ZOC methods while generalizing effectively across domains.

11.
arXiv (CS.CL) 2026-06-17

Dissociating Decodability and Causal Use in Bracket-Sequence Transformers

When trained on tasks requiring an understanding of hierarchical structure, transformers have been found to represent this hierarchy in distinct ways: in the geometry of the residual stream, and in stack-like attention patterns maintaining a last-in, first-out ordering. However, it remains unclear whether these representations are causally used or merely decodable. We examine this gap in transformers trained on the Dyck language (a formal language of balanced bracket sequences), where the hierarchical ground truth is explicit. By probing and intervening on the residual stream and attention patterns, we find that depth, distance, and top-of-stack signals are all decodable, yet their causal roles diverge. Specifically, masking attention to the true top-of-stack position causes a sharp drop in long-distance accuracy, while ablating low-dimensional residual stream subspaces has comparatively little effect. These results, which extend to a templated natural language setting, suggest that even in a controlled setting where the relevant hierarchical variables are known, decodability alone does not imply causal use.

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

Continuous Language Diffusion as a Decoder-Interface Problem

Gaussian-corrupted sentence embeddings have no direct linguistic interpretation, yet continuous diffusion language models can generate fluent text from them. We study this puzzle through Embedded Language Flows (ELF) and identify a decoder-basin mechanism: our evidence suggests that denoising becomes reliable when trajectories reach regions where the native decoder can read stable tokens. We introduce a diagnostic protocol for denoisability, semantic recoverability, order sensitivity, decoder compatibility, and trajectory reliability. It exposes failures hidden by scalar metrics: low mean-squared error can discard linguistic content, low perplexity can reflect low-entropy collapse, and clean latent reconstruction can coexist with a narrow decoder basin. A decoder-margin bound explains why token recovery depends on margin and local decoder sensitivity, not latent error alone. Auditing public ELF checkpoints reveals an interface phase diagram: early predictions are weakly readable, mid-trajectory disagreement marks a competition region, and late predictions enter a high-margin decoder basin. Once inside, token realization is surprisingly simple on generated ELF states: frozen T5 (Text-to-Text Transfer Transformer) token-embedding lookup recovers $93$–$96\%$ of native decoder decisions, and a single linear readout reaches $97.9\%$ agreement at 32k samples, leaving an $\approx1.1$–$1.2$ perplexity gap in a structured residual tail. Under conservative held-out gates, a margin rule exits roughly $17$–$28\%$ earlier in denoising steps under an explicit diagnostic monitor. Boundary checks on LangFlow, BitstreamDiffusion, and the Continuous Latent Diffusion Language Model (Cola-DLM) show that the same interface questions remain meaningful when the state object and decoder change. Continuous and latent diffusion language models should therefore be evaluated as representation-decoder systems.

13.
arXiv (CS.CV) 2026-06-11

Spatially Selective Self-Training for Unsupervised Building Change Detection

Unsupervised building change detection aims to learn building-change masks from unlabeled bi-temporal remote sensing images. Existing label-free methods often follow a discrepancy-to-mask paradigm, directly using temporal differences, frozen foundation-model responses, prompt-based outputs, or post-processing results as final change maps. Although these strategies provide annotation-free cues, they do not learn a task-specific building-change detector and remain vulnerable to the gap between generic temporal discrepancies and building-defined structural changes. In practice, such discrepancies are often noisy and task-irrelevant, as appearance shifts, registration errors, and non-building modifications can produce strong but misleading responses. To address this problem, we propose SST-CD, a spatially selective self-training framework that reformulates fully label-free building change detection as end-to-end detector learning under noisy pseudo supervision. SST-CD uses temporal discrepancies as candidate pseudo labels and trains the detector only on spatially reliable pixels, whose reliability is estimated by a local consistency criterion that filters inconsistent regions from supervision. To further stabilize noisy self-training, a lightweight feature adapter recalibrates bi-temporal features, while a prototype-based decoder produces compact change and no-change representations. Experiments on LEVIR-CD, WHU-CD, and DSIFN-CD show that SST-CD achieves F1 scores of 83.08%, 91.69%, and 86.60%, respectively, outperforming existing unsupervised and label-free baselines.

14.
arXiv (CS.AI) 2026-06-12

Definitional alignment before capability alignment: a Design-Science framework for adjudicating claims about AGI

arXiv:2606.12713v1 Announce Type: new Abstract: Claims that artificial general intelligence has already arrived and claims that it remains decades away are often defended from overlapping evidence. "AGI" lacks a single shared and stable referent and competing operationalizations can return different verdicts on the same system. This article treats that under-specification as a design and governance problem. Following Design Science Research Methodology, it develops DAF-AGI, a second-order conceptual artifact with two coupled components: five ordinal criteria for assessing the adjudicative fitness of candidate definitions and a structured governance audit of authorship, interest, certification, external verification and revision authority. The artifact is demonstrated on five prominent measurement families and one deflationary boundary position in a documented corpus and then stress-tested against a stylized strong arrival claim: that current generative systems constitute AGI because they outperform a well-educated adult on many cognitive tasks. On evidence from the cited 2024-2025 sources, the claim was certifiable only under a performance-based operationalization; capability-ontology, psychometric and skill-acquisition approaches did not certify it, the economic family remains indeterminate and the deflationary position refuses binary adjudication. The contribution is a novel integration and operationalization, not an empirical validation: independent application, inter-rater testing and author-external cases remain necessary. The paper further proposes definitional sovereignty as an enabling component of algorithmic sovereignty: the institutional capacity to contest, certify and revise imported technological categories under public accountability.

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

Redesign Mixture-of-Experts Routers with Manifold Power Iteration

Router is the cornerstone component to the Mixture-of-Experts models. Serving as expert proxies, the rows of the router matrix compute their similarity to the MoE inputs to determine which subset of experts is activated. Ideally, each router row is designed to encode the expert matrix into this representative vector, such that its dot-product with token can better reflect token-expert affinity. However, there exists no design principles to enforce this condensation. In this paper, we propose to align each router row with the principal singular direction of the associated expert, as this direction provides the most expressive mathematical description of a matrix. Based on this principle, we propose a router redesign with Manifold Power Iteration (MPI). Specifically, it introduces a "Power-then-Retract" paradigm, where a power iteration step is performed on the router weights, followed by a retraction to impose a norm constraint to ensure both efficiency and stability. Theoretically, we show that MPI drives router rows to converge toward the principal singular directions of associated experts. Empirically, we pretrain MoE model across scales from 1B to 11B parameters to confirm that this alignment facilitates more effective MoE models.

16.
bioRxiv (Bioinfo) 2026-06-13

MoE-Bind: Guiding De Novo Protein Binder Generation with Sparse Experts

作者:

De novo protein binder design has been dominated by structure-based pipelines that require known three-dimensional target conformations and consume substantial compute and generation time per design, limiting their throughput and accessibility for routine large-scale binder exploration. Sequence-only generative models promise a faster and lighter alternative, yet existing systems remain uniformly dense and frequently reintroduce structural computation at inference, undermining the core advantages they were intended to deliver. Across the broader language modelling community, transformers have meanwhile transitioned from fully dense designs to sparse Mixture-of-Experts architectures that decouple capacity from per-token compute, a shift that has yet to reach sequence-only protein binder generation. We present MoE-Bind, an autoregressive protein binder generator that, for the first time in this domain, combines Multi-head Latent Attention with a sparse Mixture-of-Experts feed-forward network and is evaluated under two independent structure predictors, Boltz-2 and AlphaFold2-Multimer. Despite activating less than half the per-token parameters of compute-matched dense baselines, MoE-Bind matches or exceeds them on full-length receptor-conditioned binder generation on a leakage-free Docking Benchmark 5.0 evaluation, transfers without peptide-specific training to short-peptide design, and reduces training and inference compute by a large margin. Routing analysis on generated binders reveals interpretable expert specialization at both the individual amino acid and biochemical group level, a structured expert-token alignment not previously reported for natural-language MoE models. These results show that sparse architectural design, rather than scale, can deliver fast, structure-free, and interpretable protein binder generation.

17.
arXiv (math.PR) 2026-06-11

Stochastic Reaction Networks Within Interacting Compartments with Content-Dependent Fragmentation

arXiv:2511.10223v4 Announce Type: replace Abstract: Stochastic reaction networks with mass-action kinetics provide a useful framework for understanding processes – biochemical and otherwise – in homogeneous environments. However, cellular reactions are often compartmentalized, either at the cell level or within cells, and hence non-homogeneous. We investigate a model of compartmentalization in which the rate of fragmentation of a compartment depends on the abundance of some designated species inside that compartment. The particular model of study is part of a general framework for compartmentalized chemistry with dynamic compartments that was proposed in (Duso and Zechner, PNAS, 2020). This paper builds on (Anderson and Howells, Bull. Math. Biol., 2023) where the special case where the compartment dynamics do not depend on their contents was studied mathematically. In particular, we demonstrate that the explosivity characterization from (Anderson and Howells, Bull. Math. Biol., 2023) fails in this setting and provide new sufficient conditions for non-explosivity and positive recurrence, under the assumption that the underlying CRN admits a linear Lyapunov function. These results extend the theoretical foundation for modeling content-mediated compartment dynamics, with implications for systems such as cell division and intracellular transport.

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

Zero-Shot Cross-City Generalization in End-to-End Autonomous Driving: Self-Supervised versus Supervised Representations

End-to-end autonomous driving models are typically trained on multi-city datasets using supervised ImageNet-pretrained backbones, yet their ability to generalize to unseen cities remains largely unexamined. When training and evaluation data are geographically mixed, models may implicitly rely on city-specific cues, masking failure modes that would occur under real-world domain shifts when generalizing to new locations. In this work, we formulate zero-shot cross-city transfer as a controlled representation-level stress test for end-to-end autonomous driving and ask how visual pretraining affects transfer behavior under geographic domain shift. We conduct a comprehensive study by integrating self-supervised backbones I-JEPA, DINOv2, and MAE into planning frameworks. We evaluate performance under strict geographic splits on nuScenes in the open-loop setting and on NAVSIM in the closed-loop evaluation protocol. Our experiments reveal a substantial generalization gap when transferring models across cities with different road topologies, traffic conventions, and visual environments. In open-loop evaluation, a supervised backbone exhibits severe degradation when transferring between cities, yet some domain-specific self-supervised methods can substantially reduce both displacement and collision degradation. In closed-loop evaluation, self-supervised pretraining improves average out-of-distribution PDMS in several single-city training settings. Our results provide empirical evidence that representation learning influences the robustness of cross-city planning and motivate zero-shot geographic transfer as an important stress test for evaluating end-to-end autonomous driving systems.

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

Bioacoustic Geolocation: Species Sounds as Geographic Signals

arXiv:2505.18726v3 Announce Type: replace-cross Abstract: Can we determine someone's geographic location solely from the sounds they hear? Are acoustic signals enough to localize within a country, state, or even city? In this work, we tackle the challenge of global-scale audio geolocation, with a particular focus on wildlife and natural sounds. We posit that bioacoustic signals contain informative geolocation cues because of well-defined geographic ranges of species. To test this hypothesis, we benchmark image geolocation and soundscape mapping methods, design oracles and species-centric baselines, and propose a hybrid approach that combines species range prediction with retrieval-based geolocation. We further ask whether geolocation improves with species-diverse recordings and spatiotemporal aggregation across neighboring samples. Finally, we extend our study to multimodal geolocation with case studies from movies that combine both audio and visual content. Our results highlight the potential of incorporating bioacoustic signals into geospatial tasks, motivating future work on species recognition and audio geolocation.

20.
arXiv (CS.CV) 2026-06-16

TIMI: Training-Free Image-to-3D Multi-Instance Generation with Spatial Fidelity

Precise spatial fidelity in Image-to-3D multi-instance generation is critical for downstream real-world applications. Recent work attempts to address this by fine-tuning pre-trained Image-to-3D (I23D) models on multi-instance datasets, which incurs substantial training overhead and struggles to guarantee spatial fidelity. In fact, we observe that pre-trained I23D models already possess meaningful spatial priors, which remain underutilized as evidenced by instance entanglement issues. Motivated by this, we propose TIMI, a novel Training-free framework for Image-to-3D Multi-Instance generation that achieves high spatial fidelity. Specifically, we first introduce an Instance-aware Separation Guidance (ISG) module, which facilitates instance disentanglement during the early denoising stage. Next, to stabilize the guidance introduced by ISG, we devise a Spatial-stabilized Geometry-adaptive Update (SGU) module that promotes the preservation of the geometric characteristics of instances while maintaining their relative relationships. Extensive experiments demonstrate that our method yields better performance in terms of both global layout and distinct local instances compared to existing multi-instance methods, without requiring additional training and with faster inference speed.

21.
bioRxiv (Bioinfo) 2026-06-11

GeroQubit: a lightweight, honesty-first de-novo design platform for geroscience-native small molecules with calibrated uncertainty

作者:

Computational molecule generation has outpaced its own credibility. We present GeroQubit, a GPU-free de-novo design platform that organizes candidates along a target x tissue x hallmark model and reports every signal alongside its measured baseline. We treat our tissue aging-signature readout as a mechanistic structural prior that we explicitly disclose is not validated against lifespan, and we surface efficacy only through a structure-to-lifespan k-NN whose weak but real signal (leave-one-out rho ~ 0.145) is wrapped in empirically-calibrated conformal intervals (90% target, 90.3% measured coverage). On a held-out retrospective recovery of ~1,940 ChEMBL binders against decoys, the score reaches ROC-AUC 0.945 with ~20x enrichment at 1% (BEDROC 0.91) and survives a scaffold-disjoint split - yet we report that it collapses to near-random (AUC 0.62) on genuinely novel chemotypes. Molecules are assembled reaction-first, so every candidate carries a verified synthetic route and atom-level synthon provenance; ADMET is handled as a multi-objective Pareto problem. We frame the disclosed weak signals and the hard-case failures not as flaws but as the honest, decision-useful output the field's own critics demand.

22.
PLOS Computational Biology 2026-06-10

Interpreting higher-order dependence in multimorbidity using cohort data: A partial information decomposition approach

by Cillian Hourican, Geeske Peeters, René J. F. Melis, Almar Kok, Natasja M. van Schoor, Sandra Wezeman, Mike Lees, Marcel G. M. Olde Rikkert, Rick Quax In the context of multimorbidity, clinical features seldom act in isolation: symptoms, signs and behaviours form interdependent systems in which joint effects on function can be demonstrated only when features are considered together. We introduce an open, reusable workflow that detects and interprets these “together-only” interactions using bivariate Partial Information Decomposition (PID; two sources to one target), linking synergy-based dependence to the broader network of clinical variables rather than to a single target. The workflow estimates synergy with small-sample bias correction and summarises each pair in a Breadth–Uniformity–Synergy–Total (BUST) map: breadth of synergy across target variables (broad “generalist” vs narrow “specialist” patterns), cross-stratum uniformity across age, sex and multimorbidity (uniform vs subgroup-specific), synergy strength, and total shared information. Simple diagnostics contrast observed targets with additive expectations, revealing the specific joint configurations through which non-additive effects arise. Applied to data from the Longitudinal Ageing Study Amsterdam, we treated all health-related variables—covering symptoms, clinical signs, behaviours, lifestyle factors, and self-rated health indicators—as both sources and targets in the PID framework. This symmetric design permits synergy to be quantified for every pair of variables with respect to every other variable. The workflow identifies synergistic constellations that additive models miss. Multidomain cliques involving subjective health, pain, cognition and grip strength showed multiple non-additive configurations, whereas pairs such as alcohol use with grip strength exhibited focused, narrow but uniform synergy. Notably, the pairs with the strongest synergistic contributions were largely distinct from those with the highest total mutual information, indicating that synergy captures dependency structure overlooked by conventional association measures. Rather than a new measure, this work provides a bias-aware workflow that makes higher-order dependence visible and transferable. Our results support synergy-aware mapping as a practical complement to conventional multimorbidity analyses: it highlights specific combinations of routinely assessed features whose joint states may be especially informative across multiple health targets and therefore candidates for prioritised joint assessment and future multi-domain intervention studies.

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

GridVQA-X: A Framework for Evaluating Multimodal Explainability Methods

With the increasing development of Vision-Language Models, it becomes imperative that their predictions are readily explainable to relevant stakeholders. However, the field of explainability has not kept pace with the multimodal surge. While recent Multimodal Explainable AI (MxAI) methods generate explanations to attribute the interaction between different modalities, current evaluation protocols lack the ground truth required to distinguish between true cross-modal reasoning (e.g., spatial composition) and shallow cross-modal shortcuts (e.g., Bag-of-Words attribute matching). It remains unknown whether MxAI methods faithfully capture synergistic interactions or merely hallucinate reasoning on models acting as simple feature detectors. In this paper, we introduce GridVQA-X, the first diagnostic framework specifically designed to evaluate cross-modal explainability. Unlike natural datasets, GridVQA-X leverages a closed-world synthesis logic to generate unique, mathematically guaranteed explanations. We utilize this controlled environment to train paired ground-truth models on identical architectures: $M_{pure}$, which learns robust spatial-relational reasoning and $M_{spur}$, which is structurally forced to rely on cross-modal shortcuts. This behavioral divergence creates a rigorous testbed: a faithful explainer must report distinct reasoning pathways for each model. Our findings reveal that widely used methods fail to distinguish between models relying on genuine spatial-relational reasoning and those exploiting cross-modal shortcuts, highlighting a critical gap in capturing true cross-modal synergy and misrepresenting how multimodal models actually make decisions.

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

Risk Stratification for ICU Delirium using Pervasive Ambient Sensing Information

arXiv:2606.19292v1 Announce Type: new Abstract: Delirium is a common and serious complication in the Intensive Care Unit (ICU), associated with increased morbidity, prolonged hospital stays, and higher healthcare costs. Despite its prevalence, early prediction and prevention remain challenging. Environmental factors such as ambient sound and light may influence the onset of delirium, yet they are often overlooked in risk assessments. In this study, we examined whether light intensity and sound pressure levels can independently predict delirium across multiple prediction horizons. We evaluated four efficient sequential neural network models on data collected from 9 ICUs across 309 patients to predict delirium for 10 prediction-window sizes. We reported feature importance and direction of influence using Shapley Additive Explanations analysis. The convolutional model achieved the strongest discrimination, with AUC = 0.80 on sound data and on combined data. Sound features were the dominant predictors overall. Integrating sound with light improved short-term ($

25.
arXiv (math.PR) 2026-06-16

Exact Label Recovery in Euclidean Random Graphs

arXiv:2407.11163v3 Announce Type: replace-cross Abstract: In this paper, we propose a family of label recovery problems on weighted Euclidean random graphs. The vertices of a graph are embedded in $\mathbb{R}^d$ according to a Poisson point process, and are assigned to a discrete community label. Our goal is to infer the vertex labels, given edge weights whose distributions depend on the vertex labels as well as their geometric positions. Our general model provides a geometric extension of popular graph and matrix problems, including submatrix localization and $\mathbb{Z}_2$-synchronization, and includes the Geometric Stochastic Block Model (proposed by Sankararaman and Baccelli) as a special case. We study the fundamental limits of exact recovery of the vertex labels. Under a mild distinctness of distributions assumption, we determine the information-theoretic threshold for exact label recovery, in terms of a Chernoff-Hellinger divergence criterion. Impossibility of recovery below the threshold is proven by a unified analysis using a Cramér lower bound. Achievability above the threshold is proven via an efficient two-phase algorithm, where the first phase computes an almost-exact labeling through a local propagation scheme, while the second phase refines the labels. The information-theoretic threshold is dictated by the performance of the so-called genie estimator, which decodes the label of a single vertex given all the other labels. This shows that our proposed models exhibit the local-to-global amplification phenomenon.