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01.
arXiv (quant-ph) 2026-06-12

Matrix phase-space representations for gaussian boson sampling

arXiv:2503.12749v2 Announce Type: replace Abstract: We introduce coherent matrix phase-space distributions. These use conservation laws and symmetries to improve the accuracy and speed of quantum phase-space representations. As an example, this is applied to validation of low-loss Gaussian boson sampling (GBS) quantum computational advantage experiments, where classical generation of the random photon-number counts is exponentially hard. Large improvements in sampling errors are demonstrated compared to previous methods. Matrix phase-space representations also provide a large numerical speed-up, due to their (at worst) quadratic scaling, compared to other methods for validating total count probabilities of large-scale, low-loss GBS networks.

02.
Nature (Science) 2026-06-17

Structure of the pre-initiation complex explains CMGE biogenesis

When cells enter S phase, bidirectional DNA replication is initiated through the kinase-regulated recruitment of three activators (Cdc45, GINS and Pol ε) to a duplex-DNA-loaded double hexamer of minichromosome maintenance (MCM) ATPases. Together, these proteins form two CMGE helicases that establish divergent replication forks as they become separated1. Here, to gain an understanding of CMGE biogenesis, we reconstituted the pre-initiation complex with purified yeast proteins. The cryo-electron-microscopy structure shows a set of firing factors caught in the act of assembling two symmetrical CMGEs. We show how stepwise complex formation reshapes MCM in preparation for DNA opening, and we explain how ATP promotes firing-factor ejection and CMGE maturation. We find that although Sld2 facilitates the recruitment of GINS to MCM, as expected, it also aids the efficient separation of the CMGE dimer, and is essential for the ejection of the lagging strand from MCM. These findings have direct implications for our understanding of the metazoan Sld2 orthologue, RECQL4, and point to a replication-fork establishment mechanism that is conserved across eukaryotes. Cryo-electron microscopy and biochemical reconstitution experiments in yeast provide insight into the assembly of the CMGE complex, a helicase that establishes bidirectional DNA replication in eukaryotic cells, and elucidate the role of the firing factor Sld2.

03.
arXiv (CS.CV) 2026-06-17

Bridging Spatial And Frequency Views For Disaster Assessment: Benefits And Limitations

Rapid assessment of building damage from satellite imagery is essential for effective disaster response and recovery. While most deep learning methods rely on spatial-domain features, frequency-domain representations can capture complementary structural cues such as debris patterns and collapse-induced textures. This study presents a controlled comparison of spatial-domain, frequency-domain, and dual-domain deep learning approaches for multi-class building damage classification using post-disaster imagery from the xView2 (xBD) dataset. To ensure fairness, all models are built on an EfficientNet-B0 backbone and trained under identical settings, differing only in their input representations and fusion strategies. Performance is evaluated using accuracy, macro F1-score, per-class metrics, and confusion matrices. Results show that dual-domain models provide measurable improvements over single-domain approaches. The dual spatial configuration achieves the highest test accuracy (0.4688) and lowest loss, while the spatial-only model attains the best macro F1-score (0.4254), indicating more balanced class performance. In contrast, frequency-only models perform worst and exhibit overfitting, suggesting limited generalization. Despite these gains, all models struggle to detect subtle damage levels, particularly the Minor class, due to class imbalance and fine-grained visual ambiguity. While dual-domain approaches improve detection of severe damage, challenges remain. These findings highlight the benefits and limitations of hybrid representations and motivate future work on data balancing, advanced fusion, and regularization.

04.
arXiv (CS.LG) 2026-06-19

A Hybrid GNN-FEM Framework for Phase-Field Fracture Simulation. Physics-Preserving Hybridization for Generalizable Surrogate Modeling

arXiv:2606.19378v1 Announce Type: new Abstract: Scientific machine learning (SciML) has emerged as a promising approach for accelerating simulations of complex physical systems, yet achieving physically consistent and generalizable predictions for nonlinear, history-dependent problems remains a central challenge. In this study, we propose a hybrid GNN–FEM framework for efficient and generalizable phase-field fracture modeling. While phase-field approaches provide a robust variational framework for simulating complex crack evolution, their high computational cost limits practical applications because they require solving coupled, nonlinear, and history-dependent systems within an incremental finite element procedure. To address this challenge, a graph neural network surrogate is integrated into the conventional staggered scheme, replacing the phase-field update at each load increment while retaining the FEM-based displacement solver to enforce mechanical equilibrium and boundary conditions. By preserving the incremental solution structure, the framework remains consistent with history-dependent fracture evolution without requiring the surrogate to approximate the full solution trajectory. This selective surrogate strategy emphasizes the identification of a physically meaningful and incrementally structured learning target, rather than relying on brute-force data generation to learn the full fracture process. The proposed framework achieves strong generalization across varying geometries, loading conditions, material properties, and discretizations through dimensionless feature design, a graph-based formulation on mesh-based domains, and a physics-informed loss derived from the governing phase-field equation. Numerical experiments demonstrate that the hybrid approach reduces computational cost while maintaining accuracy compared with conventional FEM, and exhibits robust predictive performance across diverse problem settings.

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

When Generator Replay Degrades: Projected Rehearsal Orchestration for Heterogeneous Federated Class-Incremental Learning

arXiv:2606.15695v1 Announce Type: cross Abstract: Federated class-incremental learning (FCIL) becomes substantially harder when clients observe different label subsets, progress through tasks at different stages, and provide uneven supervision for the same semantic concepts. Existing FCIL methods often preserve old knowledge through input-space synthesis, but they can be fragile under heterogeneous task streams and difficult to transfer across modalities. To alleviate such issues, we propose PRO, a framework that replaces synthetic input replay with projected rehearsal orchestration. To remove external pretraining, we evaluate all methods under the same warmup. After this, PRO maintains compact class-level projected memories on the server and allows clients perform balanced pseudo multi-task training over current examples and old projected memories. To handle stronger representation drift, we further introduce PRO-MAX, which augments PRO with neighborhood-weighted memory alignment while preserving the same server-light principle that the server only aggregates model updates and memory statistics. Across image, text, and graph benchmarks, PRO and PRO-MAX improve retention and final utility under heterogeneous streams while remaining competitive in homogeneous FCIL. Even when baselines are given expanded replay budgets, they degrade under supervision imbalance and stage misalignment, indicating that replay quantity alone does not resolve replay-quality failures. Additional weak-task diagnostics further show that larger replay mismatch is associated with larger downstream degradation, while our method keeps projected memories better aligned with the evolving representation.

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

On the L{é}vy concentration function of Gaussian quadratic forms with applications to second order U-statistics

arXiv:2606.25441v1 Announce Type: new Abstract: We provide an upper-bound for the L{é}vy concentration function: $$ Q_{S}(\varepsilon):= \sup_{x \in\mathbb{R}}\mathbb{P} (x < S \leq x+\varepsilon) $$ where $S$ is a weighted sum of noncentral chi-square random variables: $$ S:= \sum_{k=1}^\infty \lambda_k (Z_k^2 - 1) + \mu_kZ_k $$ Here, $\{Z_k\}_{k=1}^\infty$ is a sequence of independent standard Gaussian random variables and $\{\lambda_k\}_{k=1}^\infty, \{\mu_k\}_{k=1}^\infty$ are real valued, square summable sequences. Random variables of this type often appear as limiting distributions of second order U-statistics. Our bound is adaptive, in that it recovers (up to constant factors) Gaussian type concentration function estimates if $\|\lambda\|_2$ is negligible compared to $\|\mu\|_2$ and chi-square estimates if $\|\mu\|_{2}$ is negligible compared to $\|\lambda\|_2$. Our bound generalizes existing bounds in various ways. In particular, we make no assumptions regarding the number of nonzero $|\lambda_k|$ or the size of the minimal $|\lambda_k|$, nor do we make any assumptions on the signs of $\lambda_k$. Finally, we apply our bound to some examples of interest, specifically quadratic forms that arise in limit theorems for second-order U-statistics.

07.
medRxiv (Medicine) 2026-06-22

Anterior-superior hypothalamic enlargement as specific marker in episodic migraine: converging evidence from an independent discovery-replication design

Background: Growing evidence implicates the hypothalamus as a key structure in migraine pathophysiology; however, our understanding of its precise role and of the specific nuclei involved remains limited. We combined MRI data from our laboratory with publicly available MRI datasets from OpenNeuro to examine hypothalamic subunit volumes in episodic migraine and assess the specificity of these alterations relative to chronic pain conditions. Methods: Structural MRI combined with an automated atlas-based segmentation algorithm and a discovery-replication design was employed to investigate cross-sectional volumetric differences across 5 bilateral hypothalamic subunits in two independent migraine cohorts: DS1-MIG (DS1-MIG-base, n = 111 patients, n = 35 controls) and DS2-MIG (n = 27 patients, n = 31 controls). The adjusted volumes were compared between groups using MANOVA as an omnibus test, followed by Welch t-tests to test univariate follow-up. Longitudinal volumetric changes were additionally assessed in DS1-MIG participants with available follow-up scans using linear mixed models. To assess the specificity of findings to migraine, the same pipeline was applied to two chronic pain datasets, one including patients with fibromyalgia (DS-FM, n = 33 patients, n = 33 controls) and the other including patients with trigeminal neuralgia (n = 119 patients, n = 55 controls). Results: MANOVA revealed significant multivariate group differences in the discovery and replication migraine cohorts (DS1-MIG-base: = .006; DS2-MIG: = .008). Follow-up univariate analyses identified a consistent enlargement of the left anterior-superior subunit across both cohorts (FDR = .023 in DS1-MIG-base and FDR = .046 in DS2-MIG), representing the only cross-cohort replication finding. Beyond this shared signature, DS2-MIG exhibited additional significant enlargements of the right anterior-inferior and right tubular-inferior subunits. Longitudinal analyses in DS1-MIG showed that hypothalamic subunit volumes remained broadly stable over time within both migraine patients and control participants. No significant volumetric alterations were detected in the fibromyalgia or trigeminal neuralgia cohorts, either in multivariate or univariate analyses, underscoring migraine-specific findings. Conclusions: These findings provide evidence for subunit-specific hypothalamic structural alterations in migraine localized in the left anterior hypothalamic subunit. The stability of these differences over time and their absence in other chronic pain conditions suggest a migraine-specific structural organisation of hypothalamic circuitry.

08.
Nature Medicine 2026-06-24

Automated reanalysis of genomic data for rare disease diagnostics at scale

Reanalysis of genomic data in rare disease is highly effective in increasing diagnostic yields but remains limited by manual approaches. Automation and optimization for high specificity will be necessary to ensure scalability, adoption and sustainability of iterative reanalysis. We developed Talos, an open-source tool that automates variant prioritization by integrating dynamically updated gene−disease and variant-level evidence with inheritance-aware filtering and validated its performance using data from 1,089 individuals with rare disease. Trio-based analysis identified 90% of known diagnoses, returning 1.3 variants per case on average. Variant burden reduced to one variant per 200 cases on iterative monthly reanalysis. Application to an unselected cohort of 4,735 undiagnosed individuals identified 241 diagnoses (5.1% yield): 78 (32%) due to new gene−disease relationships, 54 (22%) due to new variant-level evidence and 109 (45%) due to improved analysis strategies. Our automated, iterative reanalysis model demonstrates the feasibility of delivering frequent, systematic reanalysis at scale. Talos, a new tool for the automated analysis of genomic data, demonstrates the feasibility and diagnostic utility of systematic reanalyses of data in rare diseases.

09.
arXiv (CS.LG) 2026-06-19

The Representational Limit of Scalar Interactions: An Interventional Decomposition

arXiv:2606.19410v1 Announce Type: cross Abstract: Signed pairwise interaction scores fundamentally conflate uniqueness (U), redundancy (R), and synergy (S). We prove this on a minimal 3-way XOR structural causal model: faithful indices such as Shapley-Taylor return zero per pair, whereas projective indices such as Shapley Interaction spread the third-order effect into pair scalars that conflate the three mechanisms. We introduce Stochastic Hi-Fi, a post-hoc, retraining-free predictability decomposition that estimates per-feature U/R/S profiles by interventional masked inference. The estimator provides exact interventional semantics, finite-sample Monte Carlo bounds, strict variance reduction from coupled diamond sampling, and uniform finite-vocabulary convergence. Across tabular SCMs, Stochastic Hi-Fi recovers structure missed by scalar baselines (up to 411x larger interaction-magnitude recovery ratios). It also separates redundant and synergistic heads in the GPT-2 IOI circuit. On NIH ChestX-ray14, Stochastic Hi-Fi matches GradCAM on Pointing Game and improves substantially on Deletion AUC.

10.
arXiv (CS.CL) 2026-06-12

S-GBT: Smooth Growth Bound Tensor for Certified Robustness Against Word Substitution Attacks in NLP

Despite recent progress in Natural Language Processing (NLP), models remain vulnerable to word substitution attacks. Most existing defenses focus on first order sensitivity and measure how much the output changes when the input is slightly perturbed. However, they ignore how this sensitivity evolves, which is described by curvature. When gradients vary sharply, models can still fail. This paper introduces the Smooth Growth Bound Tensor (S-GBT), a second order method that bounds the Hessian element-wise, for which we provide formal theoretical proofs on the resulting robustness bounds. A regularization term is added during training to minimize these bounds. This yields tighter certified robustness against word substitution attacks. The change in the output under word substitution is bounded by both a linear term and a quadratic term. S-GBT is derived for two architectures: Long Short-Term Memory (LSTM) and Convolutional Neural Networks (CNN). The method is integrated directly into the training objective. Its effectiveness is evaluated on multiple benchmark datasets. The results show that combining first and second order regularization improves certified robust accuracy by up to 23.4% compared to prior methods, while clean accuracy remains competitive. These findings indicate that controlling both the gradient and its variation is a promising direction for building more robust models.

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

BusterX++: Towards Unified Cross-Modal AI-Generated Content Detection and Explanation with MLLM

The rapid advancement of generative AI has substantially improved image and video synthesis, amplifying the risk of multimodal visual misinformation. Recent MLLMs have shown promise for transparent AI-generated content detection through reasoning and explanation, yet existing approaches largely treat image and video forensics as isolated tasks, leaving cross-modal synergies underexplored. To address this, we present BusterX++, a unified MLLM for joint image and video detection with interpretable reasoning. We also introduce GenBuster-Bench++, a meticulously curated, difficulty-aligned benchmark containing balanced image and video samples spanning recent generation models and diverse real-world scenarios. Using this controlled setting, we revisit the widely adopted $SFT \rightarrow RL$ post-training paradigm. Notably, our findings demonstrate that a single-stage, pure RL strategy driven strictly by sparse outcome rewards consistently matches or surpasses a strong SFT+RL baseline across both unified and single-modality settings. Our key insight reveals that SFT imposes lower policy entropy, which restricts the policy search space and dampens exploratory freedom. In contrast, single-stage pure RL maintains higher policy entropy throughout training, effectively unlocking the spontaneous emergence of cross-modal capability transfer between image and video forensics. Extensive experiments demonstrate that BusterX++ achieves state-of-the-art performance, highlighting the powerful potential of RL for unified cross-modal visual reasoning.

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

Valid Inference with Synthetic Data via Task Exchangeability

arXiv:2606.13629v1 Announce Type: cross Abstract: There is a proliferation of work arguing for the use of synthetic data in scientific research. For example, social scientists are arguing for the use of LLM-generated "silicon samples" in pilot studies; AI evaluations increasingly rely on "LLM-as-a-judge" outputs; and proteomics research is accelerated by generative models that produce synthetic protein structures. These developments raise an intriguing possibility: synthetic data may help researchers ask more questions, run more studies, and accelerate discovery. But they also raise a fundamental concern: synthetic data can be biased, noisy, and misspecified. In this work, we propose statistical principles for using synthetic data in scientific research with provable validity guarantees. The key insight is a new technical condition that we call task exchangeability. Informally, this is a requirement that the researcher can identify historical tasks, for which real data is available, such that their current task of interest is exchangeable with the historical tasks in an appropriate mathematical sense. We develop methods for valid inference under task exchangeability, together with extensions that provide guarantees even beyond exchangeability. We demonstrate the framework on public opinion surveys with silicon samples and AI evaluation with autoraters.

13.
arXiv (CS.AI) 2026-06-19

Autonomous Event-Driven Multi-Agent Orchestration for Enterprise AI at Scale

arXiv:2606.20058v1 Announce Type: new Abstract: Enterprise AI aims to move toward continuous event monitoring, detection, and action across specialist agents, yet existing multi-agent systems largely assume discrete request-response workflows and remain underexplored at enterprise scale. We evaluate DAG Plan and Execute and ReAct across 208 production-derived enterprise scenarios spanning Persona (

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

Deja Vu at Scale: Paraphrase-Robust Detection of Duplicate Gherkin Steps in Behaviour-Driven Software Testing with Sentence-Transformer Embeddings and a 1.1M-Step Open Benchmark

Context. Behaviour-Driven Development (BDD) suites in Gherkin accumulate step-text duplication with documented maintenance cost. Prior detectors either require runnable tests or are single-organisation, leaving a gap: a static, paraphrase-robust, step-level detector and a public benchmark to calibrate it. Objective. We release (i) the largest cross-organisational BDD step corpus to date, (ii) a labelled pair-level calibration benchmark, and (iii) a four-strategy detector with a consolidation-savings model linking clusters to ISO/IEC 25010 maintainability sub-characteristics. Method. The corpus contains 347 public GitHub repositories, 23,667 .feature files, and 1,113,616 Gherkin steps, SPDX-tagged. The detector layers exact hashing, normalised Levenshtein, sentence-transformer cosine, and a Levenshtein-banded hybrid. Calibration uses 1,020 manually labelled step pairs under a released rubric (60-pair overlap, Fleiss kappa = 0.84). We report precision, recall, and F1 with bootstrap 95% CIs under the primary rubric and a score-free relabelling, and benchmark against SourcererCC-style and NiCad-style lexical baselines. Results. Step-weighted exact-duplicate rate is 80.2%; median-repository rate is 58.6% (Spearman rho = 0.51). The top hybrid cluster has 20,737 occurrences across 2,245 files. Near-exact reaches F1 = 0.822 on score-free labels; semantic F1 = 0.906 under the primary rubric reflects a disclosed stratification artefact. Lexical baselines reach F1 = 0.761 and 0.799. The savings model estimates 893,357 corpus-wide eliminable step occurrences; on the median repository 62.5% of step lines are eliminable.

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

Anomaly Detection for Sparse and Irregular Multivariate Time Series with Latent SDEs

arXiv:2606.18898v1 Announce Type: new Abstract: Multivariate time series anomaly detection (MTSAD) is critical for a wide range of application areas, such as industrial monitoring, cybersecurity, or healthcare. Real-world data is often sparse, irregularly sampled or partially observed, yet existing methods assume uniformly sampled time series. We propose a generative approach based on Latent SDEs that projects the observed time series on a continuous-time stochastic dynamical system, directly being able to handle missing observations and irregular sampling, while also naturally capturing possible cyclic behavior that many real-world use cases inherently possess. Experiments on six anomaly benchmark datasets show that our proposed method ranks first among state-of-the-art baselines. We further demonstrate that our method remains robust under severe data sparsity, while performance significantly degrades for the tested baseline methods. These results highlight latent SDEs as a natural inductive bias for anomaly detection in multivariate time series, especially in presence of real-world irregularities.

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

Faithful Action-unit Causal Reasoning for Counterfactually Faithful Emotion Explanations

Multimodal models can name the action units (AUs) behind a facial emotion, but their AU->emotion rationales are typically plausible rather than faithful: nothing forces the AUs a model invokes to be the AUs that actually drive its prediction. We cast AU->emotion reasoning as a counterfactual-consistency problem between the rationale, the label, and a structural AU->emotion causal graph G, and propose FACR, which grounds the reasoner in an independently induced, polarity-aware G and trains a counterfactual-faithfulness objective: a do-intervention on an AU that G marks causal for a class must move the prediction, while one it marks irrelevant must leave it unchanged. Faithfulness is thereby both trainable and measurable through a matching interventional metric, which we evaluate against a known causal structure, the PSPI pain-AU composition, as no existing affective-reasoning benchmark allows. We are explicit that this metric tests fidelity to the supplied structure rather than its rediscovery: it asks whether the trained reasoner invokes the AUs the structure marks causal, on held-out subjects and a second dataset. Under subject-independent evaluation on UNBC-PAIN, the objective raises the agreement between the invoked AUs and the PSPI composition from a no-objective baseline of 0.08 to 0.57, at a small detection cost; an unfaithfulness control attributes the gain to the objective. On a cross-dataset emotion transfer, the objective likewise raises fidelity to G on a seven-class task (0.50 to 0.84). Finally, we attach a language verbalizer and extend the audit to the generated text: biasing each action unit's emission by its latent activation makes the rationale faithful by construction, so that ablating an AU removes it from the explanation, a property that transfers to a second language-model backbone, whereas a freely generated rationale is unfaithful.

17.
arXiv (CS.AI) 2026-06-24

Listening makes Vision Clear for VLMs

arXiv:2606.23763v1 Announce Type: cross Abstract: Recent work typically assesses vision–language consistency using attention distributions of answer-side tokens. However, we observe that highest attention regions are not always consistent with the intended semantic token. This probably stems from decoding drift, where language priors from previously generated answer tokens accumulate and mismatch with visual attention. Besides the priors from previous answer tokens, we find that structural tokens, e.g., modality boundary markers, may encompass the entire context and generate high attention to areas unrelated to the target. To avoid these distortions and provide consistency evaluation for large VLMs, we adopt prompt-side semantics and propose Prompt-Vision Token Activation Map (PV-TAM). PV-TAM further incorporates a filter to remove systematic bias induced by modality boundary markers. Unlike traditional methods that evaluate overlap solely through masks while ignoring activation intensity, our metrics leverage the peak distribution of attention to measure the alignment between prompts and visual regions. In experiments, PV-TAM consistently improves both attention-based and IoU-style localization metrics over answer-side baselines on various datasets.

18.
arXiv (CS.AI) 2026-06-19

CADBench: A Multimodal Benchmark for AI-Assisted CAD Program Generation

arXiv:2605.10873v2 Announce Type: replace-cross Abstract: Recovering editable CAD programs from images or 3D observations is central to AI-assisted design, but progress is difficult to measure because existing evaluations are fragmented across datasets, modalities, and metrics. We introduce CADBench, a unified benchmark for multimodal CAD program generation. CADBench contains 18,000 evaluation samples spanning six benchmark families derived from DeepCAD, Fusion 360, ABC, MCB, and Objaverse; five input modalities including clean meshes, noisy meshes, single-view renders, photorealistic renders, and multi-view renders; and six metrics covering geometric fidelity, executability, and program compactness. STEP-based families are stratified by B-rep face count and all families are diversity-sampled to support controlled analysis across complexity and object variation. We benchmark eleven CAD-specialized and general-purpose vision-language systems, generating more than 1.4 million CAD programs. Under idealized inputs, specialized mesh-to-CAD models substantially outperform code-generating VLMs, which remain far from reliable CAD program reconstruction. CADBench further reveals three recurring failure modes: reconstruction quality degrades with geometric complexity, CAD-specialized models can be brittle under modality shift, and model rankings change across metrics. Together, these results position CADBench as a diagnostic testbed for measuring progress in editable 3D reconstruction and multimodal CAD understanding. The benchmark is publicly available at https://github.com/anniedoris/CADBench.

19.
Nature (Science) 2026-06-11

‘Footballers are not superheroes’: we must tackle the mental and physical pressures of elite sport

Authors:

As the men’s football World Cup gets under way, how the game weighs on the health of athletes still isn’t talked about enough, says player-turned-medic Vincent Gouttebarge. As the men’s football World Cup gets under way, how the game weighs on the health of athletes still isn’t talked about enough, says player-turned-medic Vincent Gouttebarge.

20.
arXiv (CS.LG) 2026-06-15

XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models

arXiv:2606.14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science. PXRD is an accessible and widely used characterization technique, yet recovering the atomic structure from diffraction data requires solving an underdetermined inverse problem due to the loss of phase information. Generative modeling can provide a prior over atomic structure and learn the mapping from PXRD patterns to crystal structures via simulated structure-spectrum pairs. We present XRDiff, a diffusion model that recovers crystal structures from PXRD given either the stoichiometry or, in a more challenging setting, the elemental constituents and total number of atoms in the unit cell. We evaluate on datasets where each stoichiometry has multiple polymorphs and all polymorphs of a given composition are held out together, ensuring that high performance reflects genuine use of the diffraction signal. XRDiff achieves strong structure recovery rates on simulated benchmarks, indicating that the model learns a spectrum-to-structure mapping precise enough to differentiate between polymorphs. To address generalization to experimental data, we compare a full-spectrum encoding against an encoding based on peak descriptors. The peak-based encoding generalizes substantially better, outperforming even a model trained on full spectra with augmentations fitted to the experimental noise distribution. These results demonstrate that representations robust to the noise and artifacts present in real-world PXRD offer a practical and scalable path toward closing the simulation-to-experiment gap, enabling zero-shot crystal structure solution from experimental PXRD with full or partial chemical composition input.

21.
arXiv (CS.AI) 2026-06-11

GILT: An LLM-Free, Tuning-Free Graph Foundational Model for In-Context Learning

arXiv:2510.04567v3 Announce Type: replace-cross Abstract: Graph Neural Networks (GNNs) are powerful tools for processing relational data but often struggle to generalize to unseen graphs, giving rise to the development of Graph Foundational Models (GFMs). However, current GFMs are challenged by the extreme heterogeneity of graph data, where each graph can possess a unique feature space, label set, and topology. To address this, two main paradigms have emerged. The first leverages Large Language Models (LLMs), but is fundamentally text-dependent, thus struggles to handle the numerical features in vast graphs. The second pre-trains a structure-based model, but the adaptation to new tasks typically requires a costly, per-graph tuning stage, creating a critical efficiency bottleneck. In this work, we move beyond these limitations and introduce Graph In-context Learning Transformer (GILT), a framework built on an LLM-free and tuning-free architecture. GILT introduces a novel token-based framework for in-context learning (ICL) on graphs, reframing classification tasks spanning node, edge and graph levels in a unified framework. This mechanism is the key to handling heterogeneity, as it is designed to operate on generic numerical features. Further, its ability to understand class semantics dynamically from the context enables tuning-free adaptation. Comprehensive experiments show that GILT achieves stronger few-shot performance with significantly less time than LLM-based or tuning-based baselines, validating the effectiveness of our approach. Our code is available at: https://github.com/yiming421/inductnode/.

22.
arXiv (CS.CL) 2026-06-11

Organize then Retrieve: Hierarchical Memory Navigation for Efficient Agents

Large language model (LLM) agents struggle with long-horizon tasks due to their inherent statelessness, requiring all task-relevant information to be encoded in growing input contexts. The resulting degraded reasoning quality, increased inference cost, and higher latency necessitate efficient working memory mechanisms. However, existing approaches either rely on lossy compression or similarity-based retrieval, which often fail to capture temporal structure and causal dependencies required for multi-step agentic tasks. In this work, we present HORMA, a Hierarchical Organize-and-Retrieve Memory Agent that organizes experience into a file-system-like hierarchical structure, where summarized entities are linked to the corresponding raw trajectories, enabling efficient access without losing detailed information. HORMA decomposes working memory into two stages: structured memory construction and navigation-based retrieval. The construction module iteratively refines how experiences are structured by distinguishing between failures caused by missing information and those caused by misleading or overloaded context. The navigation module retrieves task-relevant context by traversing the hierarchy using a lightweight agent trained with reinforcement learning to select minimal yet sufficient context, thereby reducing latency along the critical execution path. Across ALFWorld, LoCoMo, and LongMemEval, HORMA improves task performance under constrained context budgets while requiring at most 22.17% of the baseline token usage in long conversation tasks. Compared to existing methods, it consistently achieves better efficiency-performance trade-offs and generalizes effectively to unseen tasks.

23.
bioRxiv (Bioinfo) 2026-06-22

Drug-Prot: A query system for statistical inference of drug effects and interactions in dynamic proteomic networks

Understanding drug effects and drug-drug interactions is essential for developing combination therapies. We present Drug-Prot, a computational framework that leverages large-scale perturbation proteomics to quantify causal drug effects, drug-drug interactions, and dynamic protein relationships. Using data from 63 single drugs and 59 drug combinations applied to 18 breast cancer cell lines at 6, 24, and 48 hours, Drug-Prot estimates drug effects on protein expression and reconstructs directed temporal protein dependency networks. The publicly available software enables targeted analyses of user-defined protein sets, substantially reducing the multiple-testing burden. Through an interactive web application, users obtain corrected p-values for single-drug and combination effects, directed temporal dependency networks, and downloadable results without requiring access to the underlying proteomic dataset. As a use case, we apply invariance-regularized Random Forests to triple-negative breast cancer cell lines to identify proteins associated with drug response. Querying these proteins in Drug-Prot reveals drug-specific and interaction effects at the protein-network level, illustrating how the framework links candidate causal protein features to actionable drug combinations.

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

Precision Physical Activity Prescription via Reinforcement Learning for Functional Actions

arXiv:2605.19208v2 Announce Type: replace-cross Abstract: Physical activity (PA) plays an important role in maintaining and improving health. Daily steps have been a key PA measure that is easily accessible with common wearable devices. However, methods are lacking to recommend a personalized optimal distribution of daily steps over a period of time for the best of certain health biomarkers. In this paper, we fill this void based on the data from the All of Us Research Program which includes months of step counts as well as repeated measurements of key health biomarkers. We develop a new offline reinforcement learning (RL) algorithm to learn personalized and optimal PA distributions associated with cardiometabolic risk, where the action is a function representing the daily step distribution over a period of time. Simulation studies demonstrate the advantage of the proposed approach over existing continuous-action RL methods. The learned optimal policy from the All of Us data generally suggests people take more daily steps and also follow a more consistent pattern of PA over time while offering tailored recommendations for subgroups in blood glucose level, body mass index, blood pressure, age, and sex.

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

A Mechanistic Understanding of Pronoun Fidelity in LLMs

Faithful and robust pronoun use is important for fair and coherent generations, yet large language models largely fail when multiple referents use different pronouns. To study the interplay of reasoning, repetition, and bias in this task, prior work relies exclusively on behavioural approaches, which may not reflect a model's internal workings. Therefore, we provide a mechanistic, model-internal perspective on pronoun fidelity, testing whether three mechanisms – group entity binding (G), recency bias (R), and stereotypical bias (S) – are causally implemented across several SOTA language models. Using Boundless Distributed Alignment Search, we find all three coexist as causal subspaces distributed across network depth. No single mechanism fully explains model behaviour, but a combination of the three consistently accounts for 91-99.5%. An attention head analysis further reveals two competing copying routes; group binding and stereotype share a localized concept-level route that retrieves a bound occupation-pronoun unit, while recency uses a distributed token-level route that repeats surface forms. In sum, pronoun fidelity arises from competition between simultaneously active causal subspaces.