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01.
arXiv (quant-ph) 2026-06-16

Symmetry Breaking through Superselection by Boundary Conditions

arXiv:2606.15272v1 Announce Type: cross Abstract: Spontaneous symmetry breaking (SSB) is central to modern physics but is conventionally defined only for infinite systems, raising challenges for its interpretation in finite, real-world setups. This paper argues that the key to resolving this issue lies in the underappreciated role of boundary conditions in quantum systems. Inspired by both the relational approach to symmetries and the physical mechanism behind symmetry breaking, we formulate a relational interpretation of SSB: a finite system exhibits SSB relative to a reference environment which can induce perturbations across the boundary. This eliminates the need for the thermodynamic limit, offering a more physical picture of SSB that emphasizes the observable consequences of the interactions that real-life systems inevitably have with their environment. We show how, in this relational interpretation, SSB for both lattice systems and (gauge) field theories should be understood as subtle, rather than spontaneous, symmetry breaking, still in contrast to explicit symmetry breaking. We also explain how algebraic definitions of SSB for infinite systems relate to the intuitive picture of SSB in finite systems and illustrate how asymptotic boundary conditions push the environment "to infinity". In this way, our relational interpretation of SSB provides a unified conceptual framework applicable to symmetry-breaking in systems of any size.

02.
PLOS Computational Biology 2026-06-16

Evolution and the ultimatum game: An agent-based model with interbirth intervals and population structure

by Jeffrey C. Schank, Matt L. Miller The ultimatum game (UG) is widely used to study mutually beneficial exchanges, fairness, and prosocial behavior across different societies. However, human behavior in UG experiments does not align with the game-theoretical prediction that proposers should offer the least positive amount and responders should accept such offers. Instead, proposers make generous offers that are greater than the minimum responders are willing to accept, resulting in generous offers with wide offer-acceptance gaps. Numerous evolutionary models of the UG have been created and studied to explain human behavior, particularly generous offers made in UG experiments. These models have recently faced criticism for lacking biological realism and not adequately explaining the data. Here, we present an agent-based model inspired by our hunter-gatherer ancestors and with a biologically more realistic selection process. We assume that (1) agents exist in group-structured and group-clustered populations, where reproduction (2) depends on resource accumulation, but (3) is limited by interbirth intervals. We ran simulations to assess whether this biologically more realistic model evolves patterns of behavior consistent with patterns in the data from meta-analyses of human behavior in the UG. For the proposed model, we show that generous offers robustly evolve, as well as the difficult-to-explain offer-acceptance gaps, only in group-structured populations with interbirth intervals. We demonstrate that these results are robust and may help explain variation in data across societies. We discuss how interbirth intervals interact with group structure to modulate offer and rejection costs, favoring the evolution of generous offers, offer-acceptance gaps, and other patterns in the data on human behavior in the UG. We also discuss why weak selection and/or high mutation rate models cannot explain all the patterns in UG experimental data. We discuss biological realism and conclude that group structure and interbirth intervals may be essential for explaining prosocial behavior across societies.

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

FUSER: Feed-Forward MUltiview 3D Registration Transformer and SE(3)$^N$ Diffusion Refinement

Registration of multiview point clouds conventionally relies on extensive pairwise matching to build a pose graph for global synchronization, which is computationally expensive and inherently ill-posed without holistic geometric constraints. This paper proposes FUSER, the first feed-forward multiview registration transformer that jointly processes all scans in a unified, compact latent space to directly predict global poses without any pairwise estimation. To maintain tractability, FUSER encodes each scan into low-resolution superpoint features via a sparse 3D CNN that preserves absolute translation cues, and performs efficient intra- and inter-scan reasoning through a Geometric Alternating Attention module. Particularly, we transfer 2D attention priors from off-the-shelf foundation models to enhance 3D feature interaction and geometric consistency. Building upon FUSER, we further introduce FUSER-DF, an SE(3)$^N$ diffusion refinement framework to correct FUSER's estimates via denoising in the joint SE(3)$^N$ space. FUSER acts as a surrogate multiview registration model to construct the denoiser, and a prior-conditioned SE(3)$^N$ variational lower bound is derived for denoising supervision. Extensive experiments on 3DMatch, ScanNet and ArkitScenes demonstrate that our approach achieves the superior registration accuracy and outstanding computational efficiency.

04.
arXiv (CS.CL) 2026-06-16

Entity Labels Are Not Entity Signals: A Framework for Observable Relevance in Document Re-Ranking

Entity-aware document retrieval uses query-associated entities as ranking signals, assuming that semantically relevant entities are also useful retrieval signals. We show this assumption is insufficient- and explain why. Unlike terms, which are ground-truth observations, entity links are hypotheses produced by an imperfect linker: an entity can be topically central yet provide no discriminative signal if the linker fires indiscriminately across relevant and non-relevant documents. We formalize this as a distinction between Conceptual Entity Relevance (CER)- whether an entity is topically related to a query- and Observable Entity Relevance (OER)- whether its observed presence in a collection discriminates relevant from non-relevant documents. Across four collections and annotation sources including human entity judgments, CER and OER exhibit near-chance agreement ($\kappa \approx 0$), while OER operationalizations agree substantially ($\kappa \approx 0.5$), confirming CER as the systematic outlier. CER-based supervision selects topically plausible but weakly discriminative entities, pruning fewer than 4% of non-relevant documents on some collections. Aligning supervision with OER improves non-relevant pruning by up to 10x and open-world MAP by 0.051 over BM25. Our findings motivate a shift from conceptual to observable notions of entity relevance in entity-aware retrieval.

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

MENTOR: Reinforcement Learning via Flexible Teacher-Optimized Rewards for Tool-Use Distillation

Distilling the tool-use capabilities of large language models (LLMs) into small language models (SLMs) is essential for their practical application. The predominant approach, supervised fine-tuning (SFT), suffers from poor out-of-domain (OOD) generalization due to its rigid alignment with static teacher trajectories. While reinforcement learning (RL) offers an alternative, the capacity limitations of SLMs pose a severe dilemma: sparse outcome rewards provide insufficient guidance, whereas strict trajectory matching imposes overly restrictive constraints. To bridge this capacity-driven gap, we propose MENTOR, which introduces a flexible yet process-aware reward structure. Instead of enforcing rigid replication, MENTOR uses the teacher's reference to guide tool-use behavior, balancing behavioral alignment with downstream performance. Extensive experiments on controlled executable-tool benchmarks demonstrate that MENTOR improves OOD tool-use performance compared to SFT and strict RL baselines. Our findings suggest that within verifiable tool-use environments, flexible tool-use alignment offers a more effective approach than strict trajectory replication for developing adaptable small models.

06.
arXiv (quant-ph) 2026-06-15

Dealing with locality in QAOA

arXiv:2606.14447v1 Announce Type: new Abstract: Shallow-depth QAOA on sparse, high-diameter MaxCut instances faces a locality bottleneck: at depth \(p\), local observables can depend only on a bounded neighborhood of the circuit interaction graph. We propose a transport-augmented QAOA that keeps the MaxCut cost Hamiltonian unchanged but enriches the mixer with optimized, unweighted shortcut couplings (scheduled \(XX+YY\)) to collapse the effective interaction-graph diameter. Using exact finite-depth support recursions, we relate optimal shortcut placement to bounded-diameter graph augmentation, and show in benchmarks that (unlike ma-QAOA) performance becomes effectively size-invariant once the diameter is reduced. For bipartite families (base diameter 4), reducing the interaction path to \(d=1\) raises the ensemble-averaged approximation ratio from 0.7378 (ma-QAOA) to 0.9767 at \(p=1\) (\(\sigma=0.0251\), nine system sizes); on random trees (base diameter 10), at \(p=2\) it improves from 0.9226 to 0.9997 (\(\sigma=0.0001\)).

07.
bioRxiv (Bioinfo) 2026-06-15

Multiple Fault Analysis and Drug Therapy on Signaling Pathways Using Dynamic Bayesian Network-based Model

Cell growth is an intricate biological phenomenon that is closely regulated by the interplay between various growth factors and transcription factors. Signaling pathways are the main mediators in this event, which provide the driving force for mitosis or sometimes meiosis. However, when malfunctions occur within the biological network, they can cause uncontrolled cell division, regardless of external stimuli. By employing Dynamic Bayesian Networks (DBNs), these malfunctions can be explicitly simulated, offering insights into their effects on cellular behavior and growth regulation. To a significant extent, the resultant outcomes can be mitigated through the use of reduced drug combinations. This study delves into the intricacies of signaling pathway behavior under the influence of concurrent malfunctions. Initially, we replicate the effects of these dysfunctions within DBNs. Subsequently, drug therapy is applied to alleviate their impact. Our methodology introduces a parameter known as efficiency_score, enabling the identification of optimized drug combinations without prior knowledge of specific dysfunctions. Particularly relevant in the context of realistic cancer conditions, these tailored drug inhibition points demonstrate enhanced efficacy compared to conventional treatments. Leveraging GPU acceleration throughout the modeling process accelerates the analysis of multiple faults within the biological networks, rendering our approach notably faster and more efficient.

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

MMDiff: Extending Diffusion Transformers for Multi-Modal Generation

Diffusion transformers have demonstrated remarkable generative capabilities, yet the rich perceptual representations computed across their denoising trajectory are discarded once the content is rendered. We present MMDiff, a framework that transforms a frozen diffusion transformer into a multi-modal generative system that jointly produces images alongside any combination of dense perceptual modalities using lightweight decoder heads. Our central finding is that perceptual information is temporally distributed along the denoising trajectory, and that multi-timestep feature fusion with spatially varying aggregation weights is essential, improving semantic segmentation results by up to 28.7% mIoU over single-timestep extraction. We further adopt concept-driven attention extraction for interpretable spatial guidance, and show that frozen diffusion features are competitive with and complementary to state-of-the-art encoders such as DINOv3. By training only lightweight decoder heads on a frozen backbone, we achieve strong performance in semantic segmentation, salient object detection, and depth estimation, and demonstrate that this framework enables effective synthetic data generation at scale.

09.
bioRxiv (Bioinfo) 2026-06-08

TRACEY: an updated resource for SNARE protein domain annotation with improved HMMs and expanded sequence coverage

Motivation: SNARE proteins catalyse membrane fusion across the eukaryotic endomembrane system, from synaptic vesicle exocytosis to intracellular trafficking, endosomal and vacuolar transport, and autophagy, and their accurate domain annotation depends on the quality of profile models and the sequence diversity behind them. The original SNARE domain classification predates the recent expansion of eukaryotic sequence data, leaving its HMM profiles and subgroup coverage unable to resolve divergent and lineage-specific paralogs. Results: We present an updated release of TRACEY built on a resynchronized, non-redundant collection of 18,915 curated SNARE proteins spanning 1,188 species, together with a consolidated set of 83 HMM profiles, including 43 models for newly defined subgroups, reconstructed through an iterative, mixture-model-driven procedure. In direct comparison with the legacy models, at least ~75% of sequences in every overlapping group scored better with the new HMMs, indicating systematic gains in domain detection. A redesigned web interface adds multiparameter querying, FASTA download, and direct scanning of user-submitted sequences against the curated profiles. Availability and implementation: TRACEY is freely available at https://tracey.unil.ch.

10.
arXiv (quant-ph) 2026-06-11

Holographic Complexity, Extremality, and Cosmic Censorship

arXiv:2604.20170v2 Announce Type: replace-cross Abstract: We propose a holographic complexity origin for the third law of black-hole mechanics and weak cosmic censorship. In both complexity equals action and complexity equals volume prescriptions, the relative complexity between subextremal and extremal AdS black holes diverges logarithmically. For overcharged RN-AdS, explicit calculations in both prescriptions show that the near-singularity action terms are power-law divergent or finite, while the maximal-volume contribution is finite. Thus, the extremal-to-naked relative complexity also diverges, obstructing finite-time transitions.

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

HydraHead: From Head-Level Functional Heterogeneity to Specialized Attention Hybridization

The quadratic complexity of attention poses a critical bottleneck for long-context processing, spurring interest in hybrid attention designs. Most open-source hybrid models adopt a layer-wise strategy. Yet, prior work has noted the inherent difficulty of integrating Linear Attention (LA) with Full Attention (FA), suggesting that the design space of attention hybridization remains underexplored. To probe this space, we conduct interpretability analysis and observe that layers exhibit block-wise functional similarity, while individual heads within the same layer display distinct functional specialization despite sharing input features. This head-level heterogeneity suggests that the head dimension provides a natural and principled granularity for fusing heterogeneous attention signals. Building on this insight, we introduce HydraHead, a novel architecture that hybridizes FA and LA along the head axis. HydraHead features two key innovations: (1) an interpretability-driven selection strategy that identifies retrieval-critical heads and preserves FA only for them, and (2) a scale-normalized fusion module that reconciles the distributional gap between FA and LA head outputs. By leveraging a three-stage transfer pipeline with parameter reuse and distillation, we achieve high-performance hybrid models with minimal training overhead. Under a unified training setup, HydraHead outperforms other hybrid designs in long-context tasks while maintaining strong general reasoning. With interpretability-driven head selection, it matches a 3:1 layer-wise hybrid's long-context performance at a 7:1 LA-to-FA ratio. Crucially, trained on only 15B tokens, HydraHead achieves over 69% improvement over the baseline at 512K context length, approaching Qwen3.5, a leading model of comparable size with a native context length of 256K. This highlights the significant scaling potential of head-level hybridization.

12.
arXiv (math.PR) 2026-06-16

The distribution of the de Moivre experiment

arXiv:2606.15178v1 Announce Type: new Abstract: In this paper, we focus on de Moivre random experience which allows us to introduce the $ s- $Bernoulli distribution and the bi$ ^s $nomial distribution. We present some probabilistic properties such as the expectation, the variance, the skewness and kurtosis coefficients, the moments and the generating functions. Then we establish that for $ s\in\mathbb{N} $, the bi$ ^s $nomial distribution converges to a limiting Poisson and normal distributions when $ n\rightarrow\infty. $

13.
arXiv (CS.AI) 2026-06-18

Forecasting what Matters: Decision-Focused RL for Controlled EV Charging with Unknown Departure Times

arXiv:2606.19199v1 Announce Type: cross Abstract: The recent growth of EV adoption poses challenges for power systems, including increased peak demand and potential grid instability. Smart control of EV charging – e.g., based on reinforcement learning (RL) – can alleviate these issues by learning temporal and contextual patterns from historical data. Yet, in real-world scenarios, key features, such as departure time, often are unavailable. This, in turn, makes it harder for an RL agent to learn and execute an effective charging policy. To mitigate this uncertainty, a trained forecaster can approximate the unknown features from available data. However, since these forecasting models are typically trained for accuracy (rather than their impact on a downstream agent's decision quality), their errors may propagate and hinder the overall performance of a controller that is using the forecasts. To avoid this, we propose a decision-focused RL (DF-RL) framework in which the forecaster is trained end-to-end, i.e., with feedback from the charging policy actions taken by the RL agent. Such joint training of both the forecaster and controller ultimately results in higher-quality actions: our proposed DF-RL method yields superior charging decisions compared to other baselines, achieving up to a 14% improvement in total reward and a 55% reduction of unsupplied energy (i.e., charging that failed to happen because the EV already left), relative to the RL method without departure time forecasting.

14.
arXiv (quant-ph) 2026-06-12

Explicit Quantum Circuit Simulation of Nonlinear 1-Dimensional Fluid with Carleman-linearized Boltzmann Method

arXiv:2606.12770v1 Announce Type: new Abstract: Quantum computation of fluid dynamics has attracted growing attention as a key application of fault-tolerant quantum computers anticipated in the coming decade, with lattice Boltzmann methods emerging as a particularly promising approach. Explicit and efficient elementary-gate-level circuit simulations, however, have so far been demonstrated only in the linear case. Here we include the leading nonlinearity through second-order Carleman linearization of the one-dimensional Boltzmann equation, and demonstrate, via explicit quantum-circuit simulation, the preparation of the final-time state using a Taylor-expansion-based ODE solver based on the quantum singular value transformation. With this construction, we analyze the gate and qubit complexities, which scale logarithmically with the grid size, the nonlinearity captured by the higher-order Carleman linearization, and the practical utility of higher-order expansions in the Taylor ODE solver. The construction provides a concrete baseline for computational cost reduction and further developments such as extensions to higher dimensions, complex geometries, and the extraction of physical quantities, towards industrially useful quantum CFD.

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

The ASE-LSE Disagreement Landscape: An End-to-End Characterisation of Extremes and Structural Drivers

arXiv:2605.22346v3 Announce Type: replace-cross Abstract: Two of the most widely used methods for analysing graph data, Adjacency Spectral Embedding and Laplacian Spectral Embedding, often produce different results when applied to the same graph. Yet the structural reasons behind this disagreement remain incompletely understood. This paper provides an end-to-end account of ASE-LSE latent subspace disagreement. We first prove that the two methods produce identical latent subspaces for every embedding dimension whenever the Laplacian is a scalar multiple of the adjacency matrix, and show that this scalar relationship holds if and only if the graph is either regular or bipartite biregular. This anchor result identifies a sufficient condition for perfect agreement that pins down the floor of the disagreement spectrum and supplies the baseline for the perturbation analysis. We then prove that no maximal-disagreement graph or family of graphs exists: the disagreement is always strictly below its theoretical ceiling, and we exhibit a witness family demonstrating that no finite maximum is attainable, so the disagreement landscape has no maximiser. With both endpoints established, we derive a Regularity Departure Bound whose two terms isolate degree heterogeneity and eigengap as the primary structural factors influencing disagreement in the middle regime. Empirical validation across thousands of simulated graphs confirms the mechanisms predicted by the bound: heterogeneity pushes disagreement up, eigengap suppresses it, and their joint ratio emerges as a unified predictor of ASE-LSE disagreement, suggesting when the two embeddings can be treated as interchangeable and when they cannot.

16.
arXiv (CS.CV) 2026-06-19

TriFlow: Generating Artist-Like 3D Mesh Topology via Nearest-Vertex Vector Fields

We present TriFlow, a new generative approach for producing compact 3D meshes with artist-like triangle topology directly from input geometry conditions such as signed distance fields. Our key insight is to represent mesh topology as a nearest-vertex vector field (NVF) defined over the surface, where each point encodes its association to the nearest triangle vertex in the local barycentric frame. We train a latent flow-matching model to synthesize this field, enabling topology generation conditioned on the input geometry. To extract a coherent mesh, we cluster surface regions using the generated NVF and guide a constrained quadric error metric (QEM) mesh simplification with topology-aware optimization. This yields output meshes that closely match the input geometry while exhibiting structured, artist-like connectivity. Experiments demonstrate that TriFlow achieves stronger generalization and significantly improved topology quality compared to state-of-the-art learning-based approaches, alongside 90% lower Chamfer Distance and an 8x speedup.

17.
arXiv (CS.AI) 2026-06-16

AgenticRec: A Recommendation-Oriented Agentic Framework with Progressive Tool-Integrated Reasoning Optimization

arXiv:2603.21613v2 Announce Type: replace-cross Abstract: Recommender agents built on Large Language Models offer a promising paradigm for personalized recommendation. However, existing agents typically suffer from a misalignment between their tool-integrated reasoning trajectories and recommendation feedback, limiting their ability to distinguish fine-grained user preferences. To address these challenges, we propose AgenticRec, an agentic recommendation framework that formulates recommendation as a tool-integrated reasoning process over a recommendation-oriented tool suite. Built upon this framework, we further develop a dedicated two-stage training paradigm tailored for recommender agents. In the first stage, we introduce Recommendation-Oriented Trajectory Activation, optimize the agentic recommendation ability under implicit feedback. In the second stage, Progressive Preference Refinement further refines the agent through bidirectional preference reasoning over self-bootstrapped hard pairs, progressively sharpening preference boundaries. Theoretical analysis and extensive experiments demonstrate the effectiveness of AgenticRec. Our code is available at https://anonymous.4open.science/r/AgenticRec-FB16.

18.
arXiv (CS.AI) 2026-06-16

AC-ODM: Actor–Critic Online Data Mixing for Sample-Efficient LLM Pretraining

arXiv:2505.23878v2 Announce Type: replace-cross Abstract: Optimizing pretraining data composition is pivotal for LLM generalization. While dynamic mixing outperforms static strategies by capturing evolving training dynamics, current methods fail to reconcile computational efficiency with sample efficiency and structural flexibility for diverse pipelines.We introduce Actor–Critic Online Data Mixing (AC-ODM), which approaches data mixing from a reinforcement learning perspective with a parameterized policy that we theoretically prove to act as a dynamic linear surrogate maximizing the constructive interference of gradients. To enhance practical flexibility, AC-ODM supports two operational modes: (i) a proxy mode for fixed, pre-prepared corpora, where a policy learned on a small model is transferred to a larger target; and (ii) a non-proxy mode for direct end-to-end training from scratch without priors. Empirically, AC-ODM significantly outperforms prior methods in convergence speed and downstream accuracy across various architectures. On Pythia-1B, it reaches optimal validation perplexity using up to 66% fewer training steps than competitive baselines, delivering a 27.5% relative improvement in MMLU accuracy and a 2.23 x higher pass@1 on HumanEval, all while incurring a virtually negligible (0.4%) per-step wall-clock increase and only 2% additional memory overhead. Code is available at https://github.com/DANG-ai/AC-ODM.

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

A Multifaceted Analysis of Social Biases in Large Language Models

Large language models (LLMs) have rapidly become indispensable tools for acquiring information and supporting human decision-making. However, ensuring that these models uphold fairness across varied contexts is critical to their safe and responsible deployment. In this study, we undertake a comprehensive examination of four widely adopted LLMs, probing their underlying biases and inclinations across the dimensions of politics, ideology, alliance, language, and gender. Through a series of carefully designed experiments, we investigate their political neutrality using news summarization, ideological biases through news stance classification, tendencies toward specific geopolitical alliances via United Nations voting patterns, language bias in the context of multilingual story completion, and gender-related affinities as revealed by responses to the World Values Survey. Results indicate that while the LLMs are aligned to be neutral and impartial, they still show biases and affinities of different types.

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

HypOProto: Hyperbolic Ordinal Prototypes for Left Ventricular Filling Pressure Classification

Echocardiography (echo) is a widely used imaging modality for assessing cardiac function, with Left Ventricular Filling Pressure (LVFP) serving as a critical physiological marker for conditions such as heart failure. Standard LVFP classification into normal vs elevated categories relies on the Doppler-derived $E/e'$ ratio, which is operator-dependent and often unavailable in resource-limited settings, motivating methods that infer LVFP directly from B-mode echo. Existing deep learning approaches achieve high performance but remain largely black-box, limiting clinical interpretability. We propose HypOProto, a hyperbolic, ordinal prototype-based framework for interpretable LVFP classification using a frozen, explainable foundation model backbone. HypOProto arranges prototypes along the physiological $E/e'$ scale, placing borderline cases near the hyperboloid root where small angular differences separate similar cases, while normal and elevated cases occupy outward positions reflecting increasing diagnostic certainty. This hyperbolic geometry encodes clinically meaningful ordinal relationships and improves interpretability. We also introduce a novel Hyperbolic Prototype Angular Separation (HyperPAS) loss, enforcing inter-class prototype separation in hyperbolic space. HypOProto achieves SOTA performance while maintaining transparency, and highlights clinically relevant regions in visualizations. This work represents the first prototype-based framework for LVFP classification in echo. Our code can be found at https://github.com/DeepRCL/HypOProto.

21.
arXiv (CS.LG) 2026-06-16

Conflict-Aware Federated Fine-Tuning of Large Language Models with Mixture-of-Experts

arXiv:2606.15625v1 Announce Type: new Abstract: The continuous scaling of large language models (LLMs) incurs prohibitive computational costs, making Mixture-of-Experts (MoE) a scalable alternative for efficient fine-tuning via sparse activation. While federated learning (FL) emerges as the paradigm for privacy-preserving collaborative optimization, integrating MoE into FL under data heterogeneity may trigger conflicting expert optimizations. Client-specific data distributions force same-indexed experts to optimize under inconsistent or even conflicting feature-label correlations. This mismatch induces destructive interference during aggregation, thus destabilizing the optimization trajectory and degrading model performance. To address this issue, we propose FC-MoE, a federated conflict-aware framework for MoE fine-tuning. It employs an importance aware weighting scheme to prioritize reliable local updates and utilizes gradient consensus projection to suppress conflicting updates, ensuring a stable global optimization path. Moreover, a local knowledge retention mechanism further preserves specialized client expertise by re-anchoring domain-specific residuals. Extensive experiments demonstrate that FC-MoE accelerates convergence and enhances both global and local model performance in non-IID federated environments.

22.
arXiv (CS.AI) 2026-06-16

Sustainable Materials Discovery in the Era of Artificial Intelligence

arXiv:2601.21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current generative AI models for materials discovery, which now drive exploration of vast chemical and structural spaces, optimize candidates exclusively for structural stability and functional properties, with no integration of environmental assessment at any stage of the design loop. Prospective and ex-ante life cycle assessment methods exist and have been applied to emerging technologies, but they operate as standalone downstream analyses, not as active constraints within generative or active-learning pipelines. The result is that environmental feedback, even when produced, arrives after design decisions have been made rather than informing them. The disconnect between atomic-scale design and lifecycle assessment (LCA) reflects fundamental challenges: (i) data scarcity across heterogeneous sources, (ii) scale gaps from atoms to industrial systems, (iii) uncertainty in synthesis pathways, and (iv) the absence of frameworks that co-optimize performance with environmental impact. In this Perspective, we propose integrating upstream ML-assisted materials discovery with downstream LCA into the ML-LCA framework, comprising five components: information extraction for building materials-environment knowledge bases, harmonized databases linking properties to sustainability metrics, multi-scale models bridging atomic properties to lifecycle impacts, ensemble prediction of manufacturing pathways with uncertainty quantification, and uncertainty-aware optimization enabling simultaneous performance-sustainability navigation. Case studies spanning polymers, glass, photoresists, and cement demonstrate both necessity and feasibility while identifying material-specific integration challenges.

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

Proximal Policy Optimization for Amortized Discrete Sampling

arXiv:2606.15793v1 Announce Type: cross Abstract: This paper explores policy gradient algorithms for training stochastic policies to sample from structured discrete probability distributions under the Generative Flow Network (GFlowNet) framework. Building on extensive theoretical connections between GFlowNets and entropy-regularized reinforcement learning, we derive equivalents of standard policy gradient algorithms for training GFlowNets, as well as experimentally explore their various methodological aspects, including baseline training and advantage estimation. Most importantly, our work is the first to derive and successfully apply proximal policy optimization to GFlowNets, showing its improved convergence speed and data efficiency compared to standard GFlowNet training objectives on benchmarks ranging from synthetic energies to molecular graph generation.

24.
arXiv (CS.CV) 2026-06-12

Budget-Constrained Step-Level Diffusion Caching

Step-level caching accelerates diffusion models by exploiting temporal redundancy across denoising steps. Existing methods make per-step cache decisions using threshold-based heuristics, without directly optimizing for final output quality. As a result, their inference latency varies across inputs and is difficult to control at deployment. In this work, we propose BudCache, which inverts this formulation: rather than letting per-step error thresholds dictate the runtime cost, we fix the compute budget in advance and search for the cache policy that best preserves the final output. To tackle the combinatorial complexity of step selection, we combine Simulated Annealing with deterministic Hill Climbing. This offline search identifies high-quality cache policies within minutes and introduces no online search or thresholding overhead during inference. When the compute budget is very tight, we further introduce cache-aware schedule alignment, which adapts the time discretization to the selected cache policy to reduce cache-induced trajectory mismatch. Experiments on FLUX.1-dev and Wan2.1 show that BudCache achieves better generation quality than heuristic caching baselines under the same inference budgets. Code is available at https://github.com/Westlake-AGI-Lab/BudCache

25.
medRxiv (Medicine) 2026-06-11

Large-scale proteomics and timing of hypertensive disorders of pregnancy

Background: Hypertensive disorders of pregnancy (HDP) may first be diagnosed antepartum, during labor, or postpartum. We utilized untargeted large-scale proteomics to identify pathways associated with HDP based on timing of onset. Methods: We performed a nested case-control study comparing differential protein expression, from the SomaScan 7K platform, based on timing of onset of HDP versus controls (referent) using first-trimester samples from the NuMoM2b-Heart Health Study, a multi-site cohort that followed nulliparous individuals from the first trimester. Associations of proteins with timing of onset of HDP, adjusted for co-variates, were assessed using logistic regression q value-based false discovery rates and pathway enrichment and differential expression analysis were conducted. Results: Of 1628 individuals included, 678 had HDP, of which 67% manifested antepartum (AP), 29% intrapartum (IP), and 3% postpartum (PP). After adjusting for co-variates, compared to controls, 698 proteins, 39 proteins, and 144 proteins were differentially expressed in those with HDP according to AP, IP, PP onset, respectively. There was little overlap in individual protein expression based on timing of HDP. Pathway enrichment and graphical summary analyses suggested distinct processes. Specifically, there was downregulation of angiogenic proteins in AP HDP, downregulation of immune-related proteins in IP HDP, and upregulation of complement activation promoting fibrotic changes leading to cardiac dysfunction in PP HDP. Conclusion: There are differences in first-trimester protein expression based on whether HDP first manifests AP, IP or PP. This raises the possibility that there may be distinct mechanistic phenotypes that could uniquely inform diagnostic and therapeutic targets for HDP.