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

FlowMaps: Modeling Long-Term Multimodal Object Dynamics with Flow Matching

arXiv:2606.20209v1 Announce Type: cross Abstract: Joint spatial and temporal understanding of 3D scenes is a crucial requirement for robots deployed in everyday household environments. Such agents must not only comprehend and navigate spatial layouts, but also reason about how these spaces evolve over time. In particular, humans interact with objects daily, causing them to change position throughout the environment and making it difficult for robots to reliably associate current observations with previously seen objects. However, these interactions are not random: human habits and routines induce spatio-temporally consistent patterns in object locations, which robotic agents can potentially learn and then exploit for downstream tasks such as navigation. To this end, we introduce FlowMaps, a latent flow matching model for estimating multimodal distributions over the future locations of dynamic objects in a continuous 3D space. By learning the implicit dependencies among objects and their temporal evolution, FlowMaps predicts likely changes in object locations conditioned on past human interactions, while supporting generalization across previously unseen environments that share similar object routines. To demonstrate the utility of this method, we deploy FlowMaps in a downstream dynamic Object Navigation task in both simulated and real-world environments. Across more than 600 episodes, FlowMaps outperforms state-of-the-art approaches, showing that modeling object dynamics through continuous, multimodal spatio-temporal distributions improves robotic search and navigation in changing household environments. Code and additional material is available at https://fra-tsuna.github.io/flowmaps/.

02.
arXiv (quant-ph) 2026-06-11

Quantum thermodynamics of the Caldeira-Leggett model with non-equilibrium Gaussian reservoirs

arXiv:2405.00215v5 Announce Type: replace Abstract: We introduce a non-equilibrium version of the Caldeira-Leggett model in which a quantum particle is strongly coupled to a set of engineered reservoirs. The reservoirs are composed by collections of squeezed and displaced thermal modes, in contrast to the standard case in which the modes are assumed to be at equilibrium. The model proves to be very versatile. Strongly displaced/squeezed reservoirs can be used to generate an effective time dependence in the system Hamiltonian and can be identified as sources of pure work. In the case of squeezing, the time dependence is stochastic and breaks the fluctuation-dissipation relation, this can be reconciled with the second law of thermodynamics by correctly accounting for the energy used to generate the initial non-equilibrium conditions. To go beyond the average description and compute the full heat statistics, we treat squeezing and displacement as generalized Hamiltonians on a modified Keldysh contour. As an application of this technique, we show the quantum-classical correspondence between the heat statistics in the non-equilibrium Caldeira-Leggett model and the statistics of a classical Langevin particle under the action of squeezed and displaced colored noises. Finally, we discuss thermodynamic symmetries of the heat generating function, proving a fluctuation theorem for the energy balance and showing that the conservation of energy at the trajectory level emerges in the classical limit.

04.
arXiv (math.PR) 2026-06-16

A Low-Regularity Semigroup Sewing Lemma via Quotient Structures

arXiv:2606.16164v1 Announce Type: new Abstract: We develop a low-regularity Sewing theory for the semigroup coboundary $\hat\delta=\delta-a$ associated with a strongly continuous semigroup $S$. Unlike the ordinary low-regularity Sewing problem, the semigroup setting has an intrinsic algebraic non-uniqueness below the threshold $1$, in the sense that solutions are canonical only modulo semigroup cocycles. Accordingly, the natural target is a quotient space rather than an increment space. We identify this quotient structure and construct the corresponding semigroup Sewing map. The construction uses a frozen terminal-time transform, which rewrites semigroup defects, for each terminal time, as ordinary low-regularity Sewing problems on a frozen simplex. This reduction, however, does not by itself produce a genuine semigroup increment; the main additional step is to prove that the frozen solution classes are compatible as the terminal time varies and hence assemble into a canonical quotient class for $\hat\delta$. This yields canonical classes for $0

05.
medRxiv (Medicine) 2026-06-16

Doctors, Wellness Influencers, and Probiotic Gummies: A Cross-Sectional Analysis of Gut Health Claims and Financial Conflicts on TikTok

TikTok has emerged as a major source of health information, yet concerns persist regarding the accuracy of content and influence of financial conflicts. Gut health content is particularly vulnerable to misinformation. This study examined the relationship between creator profession ("medical" versus "non-medical") and the quality of gut health claims and the presence of financial conflicts on TikTok. We conducted a cross-sectional study of 412 TikTok creator accounts identified using the search terms "guthealth," "gutcleansing," and "digestion." One video per creator was analyzed. Creator profession was categorized as medical or non-medical. Health claim quality was coded as high, moderate, or poor. Financial conflicts (Showcase, Subscription, external links) were assessed. Modified Poisson regression was used to estimate prevalence ratios (PRs) of health claim quality (high versus poor- or moderate-quality) and financial conflicts between medical and non-medical creators, and negative binomial regression was used to evaluate associations between claim quality and number of video likes. Non-medical creators were more likely than medical creators to present poor- or moderate-quality health claims (adjusted PR: 2.33; 95% CI: 1.50-3.62). Most creators (92%) exhibited at least one financial conflict, and Showcase use was greater among non-medical creators (adjusted PR: 1.57; 95% CI: 1.02-2.42). Videos containing moderate- and poor-quality health claims received three times as many likes as videos containing high-quality claims. Non-medical creators disproportionately produced lower-quality gut health content on TikTok, and misleading claims received greater engagement. These findings highlight a misalignment between information quality and visibility, emphasizing the need for interventions promoting evidence-based health communication.

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

Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening

arXiv:2606.19133v1 Announce Type: cross Abstract: Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models are trained on spectra computed from lower levels of theory or rely on rotation-invariant scalar features, limiting their geometric expressiveness. We explore the use of equivariant graph neural networks for optical spectra prediction, adapting GotenNet to this task and evaluating it on multiple datasets including a recently published collection of 10,533 structures with spectra computed at the level of the random phase approximation (RPA). The proposed model outperforms the current state of the art, with the largest gains in the 0-8 eV range and on predicting the static real permittivity, both of particular relevance for thin-film optics.

07.
arXiv (math.PR) 2026-06-12

The censored stochastic six-vertex model and parabolic Kazhdan–Lusztig $R$-polynomials

arXiv:2606.12670v1 Announce Type: new Abstract: We introduce a censored version of the stochastic six-vertex model. We show that for parameters $b_1 < b_2$, this model started from the initial condition ${1}_{x>0}$ is stochastically dominated at any time by the blocking measure. This is a partial analog of the censoring inequality for monotone spin systems. In particular, this result allows us to control the behavior of second-class particles. The proof uses parabolic Kazhdan–Lusztig $R$-polynomials, whose appearance is explained using a connection between the stochastic six-vertex model and the Iwahori–Hecke algebras of symmetric groups. Furthermore, we find an intertwining relation for this process using normalized parabolic Kazhdan–Lusztig $R$-polynomials as an intertwining kernel.

08.
arXiv (CS.CV) 2026-06-16

Variational Deep Unfolding with Mamba-Based Nonlocal Modeling for Underwater Image Enhancement

Underwater imaging plays a crucial role in ocean engineering, although captured data often suffer from poor visibility and color distortion. To address these challenges, we propose a model-based deep unfolding network for underwater image enhancement that integrates variational modeling into a learnable architecture. The framework is guided by a variational formulation based on a dehazing decomposition, incorporating a multiplicative residual component to absorb remaining artifacts and a nonlocal gradient-type constraint to preserve structural details and enhance edge sharpness. We provide a theoretical analysis establishing the existence of solution for the associated minimization problem. The proposed unfolding method incorporates Mamba layers to efficiently capture self-similarities in the scene. In addition, we introduce a proximal trajectory loss that enforces consistency between the unfolding stages and the iterations of an ideal restoration regularizer. Experimental results demonstrate that the proposed unfolding approach achieves improved visual quality and competitive quantitative performance compared with recent state-of-the-art methods. The source code will be available at https://github.com/MIA-UIB/Variational-Unfolding-Mamba-Underwater-Enhancement .

09.
arXiv (CS.CL) 2026-06-12

NOVA: NOise-aware Verbal Confidence CAlibration for Robust Large Language Models in RAG Systems

Accurately assessing model confidence is essential for deploying large language models (LLMs) in mission-critical factual domains. While retrieval-augmented generation (RAG) is widely adopted to improve grounding, confidence calibration in RAG settings remains poorly understood. We conduct a systematic study across four benchmarks, revealing that LLMs exhibit poor calibration performance especially when noisy contexts are retrieved. Specifically, contradictory or irrelevant evidence tends to exacerbate the model's overconfidence issue. To address this, we propose NOVA Rules (NOise-Aware Verbal Confidence CAlibration Rules) to provide a principled foundation for resolving overconfidence under noise. We further design NOVA, a noise-aware calibration framework that synthesizes supervision from ~2K HotpotQA examples guided by these rules. By performing supervised fine-tuning (SFT) with this data, NOVA equips models with intrinsic noise awareness without relying on stronger teacher models. Empirical results show that NOVA yields substantial gains, improving ECE scores by 10.9% in-domain and 8.0% out-of-domain. By bridging the gap between retrieval noise and verbal calibration, NOVA paves the way for both accurate and epistemically reliable LLMs.

10.
medRxiv (Medicine) 2026-06-15

Bidirectional associations between cannabis use, oddball performance, and P3 event-related potential

Importance: Cannabis use remains prevalent in youth despite concerns regarding its potential impact on cognitive function. Unraveling whether the association between cannabis use and cognition is partially due to preexisting differences or primarily related to use is vital to understanding underlying mechanisms. Objective: To estimate the longitudinal association between cannabis initiation and cognitive trajectories, indexed by task performance and P3 event-related potential (ERP), and to estimate whether baseline cognition is associated with cannabis initiation. Design: Data were analyzed from the ongoing longitudinal Collaborative Study on the Genetics of Alcoholism (COGA) cohort, which was followed up approximately every 2-5 years from 2004 to 2025. Setting: 6 sites across the United States. Participants: Adolescent and young adult offspring of past COGA participants and control families who reported on their cannabis use and who had Visual Oddball (VOP) performance and P3 ERP data (N=4814; 52.4% female, 68.4% white) were grouped based on the timing of cognitive data collection relative to cannabis initiation into Pre-onset (n=2,449; [&ge;]1 assessment) and Post-onset (n=998; [&ge;]3 assessments) subsamples. Main Outcomes and Measures: VOP measures include performance accuracy (%), reaction times (ms), and P3 amplitude (V) and latency (ms) during target trials. Cannabis measures included lifetime use of cannabis (i.e., ever used) and age at first use. Results: High P3 amplitude, and prolonged P3 latency and reaction time were associated with a reduced hazard of cannabis initiation (All Hazards Ratio, [H.R.s]< 0.91, p's

11.
arXiv (quant-ph) 2026-06-19

Universality in Ionic Three-body Systems Near an Ion-atom Feshbach Resonance

arXiv:2511.00325v3 Announce Type: replace-cross Abstract: We calculate bound and scattering properties of a system of two neutral atoms and an ion near an atom-ion Feshbach resonance. Our results indicate that long-range atom-ion interactions lead to significant deviations from universal behavior derived from contact or van der Waals potentials. We find that ionic systems display an overall suppression of inelastic transitions leading to recombination rates and lifetimes of Efimov state orders of magnitude smaller with respect to those for neutral atoms. We further characterize the dense spectra of triatomic molecular ions with extended lifetimes. Our results provide a deeper insight on the universality and structure of three-body ionic systems and establishing them as a promising platform for exploring novel few- and many-body phenomena with long-range interactions.

12.
arXiv (CS.CV) 2026-06-19

CrossFlow: One-Step Generation Across Latent and Pixel Spaces

Most diffusion and flow-matching generators define the prior, probability path, and prediction target in the same representation space. Latent diffusion improves efficiency by moving this path into an autoencoder latent space, but the final sample is still produced by a separately trained decoder. This separation creates a mismatch: the generator is optimized for latent-space prediction, while final quality depends on how the decoder handles generated latents that may differ from clean encoder outputs. We introduce CrossFlow, a cross-space flow formulation that maps noisy latent inputs directly to pixel-space images. The key technical step is a velocity-free one-step objective: the latent trajectory defines the training path, but the supervised prediction is an image rather than a latent displacement. This lets one model act both as a one-step latent-to-pixel generator and as a decoder replacement for latent diffusion pipelines. On class-conditional ImageNet-1k at $256\times256$, CrossFlow-XL achieves 1.62 FID with one function evaluation. Ablations show that the latent encoder and pixel-space perceptual and adversarial losses are important for fidelity. These results indicate that cross-space flow objectives can combine the efficiency of latent representations with direct pixel-space supervision, without requiring a separate decoder at inference.

13.
arXiv (CS.CL) 2026-06-12

Detecting Functional Memorization in Code Language Models

Large language models (LLMs) are increasingly used to generate code at scale. Meanwhile, prior work has investigated whether training data may be recoverable from model outputs, by auditing the textual overlap between training examples and model generations. Code, however, can be functionally equivalent while textually dissimilar. In this work, we study functional memorization: extraction of functional logic beyond what verbatim metrics detect. We construct a counterfactual setup for Olmo-3-32B, comparing a midtrained model (exposed to target code) against a pretrained reference (not exposed). We prompt both models with Python function signatures and measure both textual and functional similarity (i.e., LLM-as-a-judge, execution-based). Our results show clear evidence of functional memorization, highlighting the need for auditing metrics that go beyond textual overlap.

14.
arXiv (CS.AI) 2026-06-18

Guava: An Effective and Universal Harness for Embodied Manipulation

arXiv:2606.18363v1 Announce Type: cross Abstract: Language models trained on large-scale vision-language data have demonstrated strong potential for embodied agents. Harnessing models through embodied tools use offers a promising alternative to end-to-end vision-language-action systems by combining high-level reasoning with external modules for perception, planning, and control. However, it remains unclear what makes an effective harness for embodied manipulation, and to what extent such a harness can unlock embodied capabilities in a wide range of reasoning models. In this work, we present Guava, a harness framework for embodied tool use developed through systematic exploration of the design space of agent workflows, action spaces, and observation spaces. Our study identifies three key ingredients for effective embodied agents: iterative perception-reasoning-action loops, semantic action abstractions, and multimodal observations. To understand whether these design principles are universal even to small models, we develop an end-to-end training pipeline that distills embodied manipulation capabilities into a 4B open-source model using fewer than 2K trajectories collected entirely in simulation. Experimental results in both simulation and real-world environments show performance comparable to frontier proprietary models while exhibiting strong generalization to unseen objects, novel instructions, and long-horizon tasks. Results suggest that a well-designed harness can serve as a scalable, model-agnostic interface for embodied manipulation, enabling strong emergent embodied capabilities in compact open-source models with minimal training data.

15.
Nature (Science) 2026-06-10

Molecular glue degraders of HuR suppress BRAF-mutant colorectal cancer

作者:

BRAF gain-of-function mutations, particularly BRAF(V600E), affect roughly 10% of all patients with colorectal cancer (CRC), and portend poor prognosis with limited therapeutic interventions. BRAF inhibitors such as encorafenib are ineffective due to MAPK pathway reactivation driven by BRAF dimerization. Combined inhibition of BRAF and EGFR, although approved therapies, results in short survival benefits and frequent treatment resistance and relapse1–3. Here, through rational chemical library design coupled with parallel proteomic screening, we identified dHuR as a molecular glue degrader of human antigen R (HuR), an RNA-binding protein that drives tumour growth, invasion and therapy resistance. dHuR binds to the CRBN ubiquitin ligase to create a unique benzofuran-tethered composite surface to recruit HuR as a neosubstrate by engaging its β-hairpin G-loop degron, as revealed by the cryo-electron microscopy structure of the ternary complex. dHuR abrogated BRAF expression by inducing its exon 18 skipping, and demonstrated superior suppression of BRAF-mutant CRC tumours including those gaining resistance to BRAF inhibitors. Finally, we performed kinome library CRISPR screening and revealed that inactivation of EGFR or MEK enhanced dHuR cytotoxicity, thus establishing a combinatorial strategy to treat patients with refractory BRAF-mutant CRC. Molecular glue&nbsp;degraders of the RNA-binding protein HuR have therapeutic potential for BRAF-mutant cancers.

16.
arXiv (CS.AI) 2026-06-12

Representing Time Series as Structured Programs for LLM Reasoning

arXiv:2606.12481v1 Announce Type: cross Abstract: Large language models (LLMs) have demonstrated strong reasoning and instruction-following capabilities, making them potentially powerful tools for time-series analysis. However, time series lie outside their native textual modality, raising a fundamental question: how should time series be represented so that LLMs can reason about them effectively? Existing work typically serializes raw numerical sequences or fine-tunes pre-trained LLMs on time-series data. These approaches place the burden of extracting temporal structure directly on the LLM, creating a modality mismatch that often degrades performance on long sequences and introduces substantial computational overhead. In this work, we introduce Time-Series-to-Structured-Program representation (T2SP), a deterministic, training-free method that represents a time series as a structured symbolic program. T2SP decomposes time series into trends, periods, and salient events, expressing them in a program-friendly format aligned with the textual and code-like modalities on which LLMs are natively trained. By shifting temporal-structure extraction from the model to the representation itself, T2SP enables off-the-shelf LLMs to leverage their existing reasoning capabilities for time-series understanding. We evaluate T2SP on three reasoning tasks – editing, captioning, and question answering – where it consistently improves performance, reduces reasoning time, and lowers failure rates compared with raw-string representations. Our results demonstrate that T2SP provides an effective interface between time series and LLMs.

17.
arXiv (math.PR) 2026-06-18

Phase transitions for contact processes on sparse random graphs via metastability and local limits

arXiv:2505.22471v2 Announce Type: replace Abstract: We propose a new perspective on the asymptotic regimes of fast and slow extinction in the contact process on locally converging sequences of sparse finite graphs. We characterise the phase boundary by the existence of a metastable density, which makes the study of the phase transition particularly amenable to local-convergence techniques. We use this approach to derive general conditions for the coincidence of the critical threshold with the survival/extinction threshold in the local limit. We further argue that the correct time scale to separate fast extinction from slow extinction in sparse graphs is, in general, the exponential scale, by showing that fast extinction may occur on stretched exponential time scales in sparse scale-free spatial networks. Together with {the results of} Nam, Nguyen and Sly (Trans.\ Am.\ Math.\ Soc.\ 375, 2022), our methods can be applied to deduce that the fast/slow threshold in sparse configuration models coincides with the survival/extinction threshold on the limiting Galton-Watson tree.

19.
arXiv (CS.AI) 2026-06-12

Multi-Modal Agents for Power Distribution Defect Detection: An Evaluation of Foundation Models

作者:

arXiv:2606.12969v1 Announce Type: new Abstract: The power distribution network is critical to reliable electricity delivery, yet traditional inspection methods face limitations in semantic understanding, generalization, and closed-loop automation. To address these challenges, this paper proposes a Multi-Modal Agent framework specifically for power distribution defect detection. Central to this study is the systematic evaluation of multimodal foundation models as unified cognitive engines. We rigorously assess their integrated performance across three critical capabilities: (1) Perception, where the model must accurately identify equipment and generate expert-level descriptions of defects; (2) Reasoning, where the model interprets visual findings to diagnose causes, assess severity, and plan maintenance strategies based on domain knowledge; and (3) Tool Usage, where the model acts as an autonomous operator to execute actions – such as querying knowledge bases or generating work orders – to achieve closed-loop maintenance. To support this evaluation, a domain-specific evaluation dataset and a comprehensive benchmark are developed. Experimental results demonstrate the strengths and limitations of current foundation models in these three dimensions, providing empirical evidence for deploying autonomous agents in high-stakes industrial environments.

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

GPT-Based Fast Simulation of CLAS12 Detector Hits via Conditional Autoregressive Generation

arXiv:2606.16035v1 Announce Type: cross Abstract: Modern particles physics experiments have demonstrated an increasing need for fast, high-fidelity detector simulation as detector components have improved and subsequent computational requirements approach the limits of available resources. Recently, deep generative models have emerged as a promising alternative to traditional Monte-Carlo methods, with recent works drawing inspiration from large language models (LLMs) and self-supervised next-token prediction methods. In this work, we present an application of a GPT-style autoregressive transformer as a fast surrogate model for the calorimeter inside the CLAS12 experiment at the Thomas Jefferson National Accelerator Facility. The model is conditioned on incident momentum and generates realistic detector hits autoregressively across all nine calorimeter layers as sequences of strip, ADC, and TDC tokens. We demonstrate that the model faithfully reproduces hit multiplicity, spatial distributions, energy deposits, and the energy-momentum response of the electromagnetic calorimeter. The generator achieves inference rates exceeding 700 events per second on a single GPU, providing a substantial speedup over traditional Geant4-based simulations while maintaining physics fidelity essential for high-luminosity experimental programs.

21.
bioRxiv (Bioinfo) 2026-06-18

ScriptManager: a platform for scalable and reproducible high-resolution analysis of genomics datasets

Background: The growing diversity of genomic and epigenomic assays has driven a parallel expansion in data formats, analysis workflows, and figure-generation tools. However, tools for analyzing data and assembling publication-quality figures are often specialized to a specific assay, dramatically limiting their interoperability and reproducibility. Results: We present the v1.0 release of ScriptManager, a Java-based framework for modular and reproducible analysis and visualization workflows of genomics and epigenomics data. Unlike existing tools specialized for individual assay types, ScriptManager provides a unified and extensible framework for cross-assay visualization and workflow reproducibility. The v1.0 release adds novel analytical modules, GUI session logging, automated unit and integration testing, tutorials, and expanded documentation. It also integrates with the broader reproducibility ecosystem through Singularity containers, Anaconda packaging, and Galaxy XML wrappers. We demonstrate ScriptManager's TagPileup scaling from local single-core execution to a 10,305-job analysis distributed across the Open Science Grid (OSG), with the full workload completing in

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

The Art of Interrogation: Consistency Amplifies Factuality in Spatial Reasoning

arXiv:2606.11918v1 Announce Type: new Abstract: Current Large Reasoning Models (LRMs) exhibit remarkable general capabilities but significantly underperform in spatial reasoning tasks. Existing approaches treat this gap as a knowledge deficit, relying on supervised fine-tuning (SFT) to ingest labeled spatial data from external vision sources or synthetic engines. In contrast, we argue that for many tasks, spatial reasoning capabilities are already present in pre-trained LRMs but require alignment through logical coherence under geometric 2D and 3D constraints. In this work, we propose a self-supervised reinforcement learning (RL) framework that targets the internal reasoning process without requiring ground-truth annotations. By formalizing the notion of consistency verifiers – reward functions that check for geometric and semantic consistency under transformations – we demonstrate that models can improve their spatial reasoning abilities. We use both image transformations, like flipping, and textual transformations, like swapping the order of objects in the question, and propose a new optimal transport-based RL strategy, OT-GRPO, which is a minimal-matching variant of group relative policy optimization tailored to pairwise verifiers. We show that this label-free consistency training approaches the accuracy of models trained with ground-truth supervision and achieves similar generalization across diverse tasks and data domains.

23.
arXiv (CS.LG) 2026-06-19

Variational Consensus Monte Carlo for Bayesian Mixture

arXiv:2606.19643v1 Announce Type: cross Abstract: Motivated by the privacy, sensitivity and sharing limitations of health data, we present a comprehensive pipeline for inference of Bayesian mixture models within a federated learning setting, i.e. when data cannot be fully shared or pooled across compute nodes. We adopt a Consensus Monte Carlo (CMC) approach, in which an MCMC algorithm is run independently within each data silo to estimate local posterior distributions, which are then aggregated to approximate the posterior over the full data. The variational CMC approach of Rabinovich, Angelino and Jordan (2015) [1] frames the aggregation step as a variational inference problem, but their application to mixtures assumes the number of clusters and key mixture parameters to be known. Our main methodological contributions are: (i) an extension of variational CMC to over-fitted Bayesian mixture models that infer the number of clusters and all model parameters, without requiring conjugacy; (ii) novel cluster-matching algorithms suitable for cross-silo settings in which not every cluster appears in each local dataset; (iii) a number of inference strategies for the aggregation step, matched to different federated learning constraints; and (iv) guidelines for choosing among these in practice. A comprehensive simulation study validates the framework and allows us to compare to state-of-the-art federated learning alternatives. Notably, we show that when the composition of local datasets reflects the underlying clustering structure in the data, our approach can recover small clusters with greater accuracy than standard MCMC applied to the pooled data. We illustrate the framework on large-scale electronic health record data, identifying multi-morbidity patterns in a British geriatric population.

24.
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.

25.
arXiv (CS.LG) 2026-06-15

Compressed Computation is (probably) not Computation in Superposition

arXiv:2606.14673v1 Announce Type: new Abstract: We study whether the Compressed Computation (CC) toy model (Braun et al., 2025) is an instance of computation in superposition. The CC model appears to compute 100 ReLU functions with just 50 neurons, achieving a better loss than expected from only representing 50 ReLU functions. We show that the model mixes inputs via its noisy residual stream, corresponding to an unintended mixing matrix in the labels. Splitting the training objective into the ReLU term and the mixing term, we find that performance gains scale with the magnitude of the mixing matrix and vanish when the matrix is removed. The learned neuron directions concentrate in the subspace associated with the top 50 eigenvalues of the mixing matrix, suggesting that the mixing term governs the solution. Finally, a semi-non-negative matrix factorization (SNMF) baseline derived solely from the mixing matrix reproduces the qualitative loss profile and improves on prior baselines, though it does not match the trained model. These results suggest CC is not a suitable toy model of computation in superposition.