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01.
arXiv (CS.CL) 2026-06-12

EurekAgent: Agent Environment Engineering is All You Need For Autonomous Scientific Discovery

LLM-based agents have shown increasing potential in automating scientific discovery. Given an optimizable metric and an execution environment, they can propose, validate, and iterate scientific solutions, and have produced results that outperform human-designed approaches. As model capabilities continue to improve, we argue that the bottleneck for autonomous scientific discovery is shifting from prescribing agent workflows to designing agent environments: the resources, constraints, and interfaces that shape agent behavior. We frame this as environment engineering: building environments that amplify productive behaviors, such as open-ended exploration, systematic artifact management, and inter-agent collaboration, while suppressing harmful behaviors, such as reward hacking and high-friction human oversight. We present EurekAgent, an environment-engineered agent system for metric-driven autonomous scientific discovery. EurekAgent engineers the environment along four dimensions: permissions engineering for bounded agent execution and isolated evaluation; artifact engineering for filesystem and Git-based collaboration; budget engineering for budget-aware exploration; and human-in-the-loop engineering for easy human supervision and intervention. EurekAgent sets new state-of-the-art results on multiple mathematics, kernel engineering, and machine learning tasks, including new state-of-the-art 26-circle packing results discovered with less than $11 in total API cost. We open-source our code and results, and call for environment engineering as a core research direction for developing reliable autonomous research agents.

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

Efficiently Representing Algorithms With Chain-of-Thought Transformers

The increasing popularity of reasoning models – language models that output a series of reasoning or thought tokens before producing an answer – is justified, in part, by theoretical results showing that chain-of-thought (CoT) transformers can simulate Turing machines, and thus perform arbitrary computation. However, the Turing machine, while suitable for complexity-theoretic analysis, is not convenient, intuitive, or efficient for discussing algorithms. Algorithms are typically designed and analyzed at a higher level of abstraction, captured by the Word RAM model with random-access memory and unit-cost operations on $\bigO(\log n)$-bit words. As a result, Word RAM algorithms can be substantially more efficient than their Turing machine counterparts, raising the question: Can CoT transformers efficiently simulate Word RAM algorithms? For instance, can they sort $n$ items in $\bigO(n \log n)$ steps or run Dijkstra's algorithm in $\bigO(E + V \log V)$ steps? We answer affirmatively, up to poly-logarithmic overhead. We first establish this for finite-precision transformers with poly-logarithmic width and rightmost unique hard attention, then strengthen the result to two more practical settings with finite width and log-precision: continuous CoT, where reasoning takes the form of vectors rather than tokens, and a hybrid architecture in which transformer layers sit atop a recurrent (linear RNN) layer. In all three cases, we find that CoT can efficiently simulate any Word RAM algorithm with only a poly-logarithmic overhead in $n$. This overhead reduces to log-square when the Word RAM has a ``flat'' instruction set, and only logarithmic for multiplication-free flat instructions – in stark contrast to known CoT simulations of Turing machines, which require quadratic overhead over Word RAM.

04.
arXiv (CS.CL) 2026-06-12

FENCE: A Financial and Multimodal Jailbreak Detection Dataset

Jailbreaking poses a significant risk to the deployment of Large Language Models (LLMs) and Vision Language Models (VLMs). VLMs are particularly vulnerable because they process both text and images, creating broader attack surfaces. However, available resources for jailbreak detection are scarce, particularly in finance. To address this gap, we present FENCE, a bilingual (Korean-English) multimodal dataset for training and evaluating jailbreak detectors in financial applications. FENCE emphasizes domain realism through finance-relevant queries paired with image-grounded threats. Experiments with commercial and open-source VLMs reveal consistent vulnerabilities, with GPT-4o showing measurable attack success rates and open-source models displaying greater exposure. A baseline detector trained on FENCE achieves 99 percent in-distribution accuracy and maintains strong performance on external benchmarks, underscoring the dataset's robustness for training reliable detection models. FENCE provides a focused resource for advancing multimodal jailbreak detection in finance and for supporting safer, more reliable AI systems in sensitive domains. Warning: This paper includes example data that may be offensive.

05.
Nature (Science) 2026-06-12

An innovative technology boosts image quality for protein structures

After years of effort, two research teams have developed ‘laser phase plate’ systems that could help cryo-electron-microscopy users to generate high-quality structures for a broad range of proteins. After years of effort, two research teams have developed ‘laser phase plate’ systems that could help cryo-electron-microscopy users to generate high-quality structures for a broad range of proteins.

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

OpenMedReason: Scientific Reasoning Supervision for Medical Vision-Language Models

High-stakes clinical use of large vision-language models (LVLMs) requires reasoning that is grounded in visual evidence and clinical knowledge, not just correct final answers. We introduce OpenMedReason, a large-scale, open multimodal medical reasoning corpus comprising approximately 450K image-question-answer instances whose reasoning traces are primarily derived from curated biomedical, human-authored scientific articles. OpenMedReason provides high-fidelity supervision beyond synthetic chains of thought, covering diverse medical domain vision modalities such as radiological scans, microscopic images, visible light photographs, charts, and others. We complement it with OpenMedReason-Bench, a held-out benchmark that allows fine-grained evaluation of LVLMs along three complementary axes of capability, including perception, medical knowledge, and rationale, enabling diagnostic evaluation beyond final-answer accuracy. OpenMedReason is a rich training resource that exhibits its effectiveness in both supervised fine-tuning (SFT) and reinforcement-based alignment. Training with OpenMedReason yields a 20% average improvement in VQA accuracy over the base model and achieves performance within 4.2% of the strongest comparable-scale medical LVLMs. Fine-grained performance analysis confirms that the gains are not concentrated in any single axis: OpenMedReason improves perception, medical knowledge, and rationale jointly, and its reasoning traces are preferred over those of the base model in 86.1% of pairwise comparisons. We release the code and dataset at huggingface.co/datasets/neginb/OpenMedReason.

07.
arXiv (CS.CV) 2026-06-16

Prompt Disentanglement via Language Guidance and Representation Alignment for Domain Generalization

Domain Generalization (DG) seeks to develop a versatile model capable of performing effectively on unseen target domains. Notably, recent advances in pre-trained Visual Foundation Models (VFMs), such as CLIP, have demonstrated considerable potential in enhancing the generalization capabilities of deep learning models. Despite the increasing attention toward VFM-based domain prompt tuning within DG, the effective design of prompts capable of disentangling invariant features across diverse domains remains a critical challenge. In this paper, we propose addressing this challenge by leveraging the controllable and flexible language prompt of the VFM. Noting that the text modality of VFMs is naturally easier to disentangle, we introduce a novel framework for text feature-guided visual prompt tuning. This framework first automatically disentangles the text prompt using a large language model (LLM) and then learns domain-invariant visual representation guided by the disentangled text feature. However, relying solely on language to guide visual feature disentanglement has limitations, as visual features can sometimes be too complex or nuanced to be fully captured by descriptive text. To address this, we introduce Worst Explicit Representation Alignment (WERA), which extends text-guided visual prompts by incorporating an additional set of abstract prompts. These prompts enhance source domain diversity through stylized image augmentations, while alignment constraints ensure that visual representations remain consistent across both the original and augmented distributions. Experiments conducted on major DG datasets, including PACS, VLCS, OfficeHome, DomainNet, and TerraInc, demonstrate that our proposed method outperforms state-of-the-art DG methods.

08.
arXiv (quant-ph) 2026-06-15

Nanostructure modelling with early fault tolerant quantum computers

arXiv:2606.06442v2 Announce Type: replace Abstract: Semiconductor nanostructures are central to many developing technologies. Notably, double quantum dots are especially important for semiconductor spin-qubit architectures, quantum sensing applications, and quantum-dot solar cells. Accurate modelling is highly desirable but conventional methods can struggle when dynamics involve more than two interacting electrons. In this work, we present a quantum simulation framework capable of addressing multi-electron double quantum dots. We adopt an efficiently scaling 1$^st$ quantised representation of the system and develop algorithms based on both Trotterisation and Qubitisation. Incorporating insights from classical simulations enables us to produce resource estimates that are more realistic than those obtained from theoretical error bounds. Using a standard surface code model with physical noise at $10^{-3}$, our results indicate that the ground-state energy of four electrons in a double quantum dot can be estimated in approximately 22 hours using 226k physical qubits, or an eight-electron system in 3.3 days with 314k qubits (with runtimes falling dramatically when more qubits are available). We anticipate that incorporating recent advances in surface code architectures may reduce these costs significantly further. Our results suggest that early fault-tolerant quantum computers may become valuable tools for designing mature-era quantum technologies.

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

Simulation of Non-Hermitian Hamiltonians with Bivariate Quantum Signal Processing

arXiv:2605.12450v2 Announce Type: replace Abstract: We achieve query-optimal quantum simulations of non-Hermitian Hamiltonians $H_{\mathrm{eff}} = H_R + iH_I$, where $H_R$ is Hermitian and $H_I \succeq 0$, using a bivariate extension of quantum signal processing (QSP) with non-commuting signal operators. The algorithm encodes the interaction-picture Dyson series as a polynomial on the bitorus, implemented through a structured multivariable QSP (M-QSP) circuit. A constant-ratio condition guarantees scalar angle-finding for M-QSP circuits with arbitrary non-commuting signal operators. A degree-preserving sum-of-squares spectral factorization permits scalar complementary polynomials in two variables. Angles are deterministically calculated in a classical precomputation step, running in $\mathcal{O}(d_R \cdot d_I)$ classical operations. Operator norms $\alpha_R\,,\beta_I$ contribute additively with query complexity $\mathcal{O}((\alpha_R + \beta_I)T + \log(1/\varepsilon)/\log\log(1/\varepsilon))$ matching an information-theoretic lower bound in the separate-oracle model, where $H_R$ and $H_I$ are accessed through independent block encodings. The postselection success probability is $e^{-2\beta_I T}\|e^{-iH_{\mathrm{eff}}T}|\psi_0\rangle\|^2\cdot (1 - \mathcal{O}(\varepsilon))$, decomposing into a state-dependent factor $\|e^{-iH_{\mathrm{eff}}T}|\psi_0\rangle\|^2$ from the intrinsic barrier and an $e^{-2\beta_I T}$ overhead from polynomial block-encoding.

10.
arXiv (CS.LG) 2026-06-15

Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

arXiv:2606.14217v1 Announce Type: new Abstract: Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery. Recent geometric deep learning methods have achieved promising performance by representing protein-ligand complexes as three-dimensional graphs. However, most existing approaches mainly rely on static interaction geometry from a single bound conformation, while neglecting molecular flexibility and binding-induced conformational changes. To address this limitation, we propose a curvature-informed potential energy surface (CPES) graph neural network for protein-ligand binding affinity prediction, which incorporates physics-informed curvature representations to model conformational flexibility. CPES first derives curvature spectral descriptors from the Hessian of the potential energy surface evaluated at equilibrium configurations, whose eigenvalues define the local principal curvatures of the potential energy surface. It then uses spectral cross-attention to compare the unbound ligand and protein with the bound complex, thereby capturing binding-induced changes in conformational dynamics. In parallel, hierarchical protein-ligand interaction representations are learned from static structural features through geometry-aware message passing, soft clustering, and bidirectional cross-attention. Finally, CPES fuses the curvature-informed dynamic representations with static interaction representations for affinity regression. Extensive evaluations on multiple benchmark datasets demonstrate that CPES achieves improved predictive performance and offers physical interpretability.

11.
arXiv (CS.AI) 2026-06-18

Quality Perceptions and Intended Engagement in Response to AI-Generated and AI-Assisted News

arXiv:2409.03500v4 Announce Type: replace-cross Abstract: The increasing use of artificial intelligence (AI) in news production raises important questions about how audiences perceive and respond to AI-generated journalism. This preregistered survey experiment (N = 599, German-speaking Switzerland) examines (i) perceptions of article quality (measured as credibility, readability, and expertise) across news excerpts that were human-written, AI-assisted, or fully AI-generated, and (ii) self-reported intentions to engage following disclosure of AI involvement. Participants rated two short news excerpts before learning how they had been produced. Articles across all conditions were evaluated similarly in perceived quality. After disclosure, participants in the AI-assisted and AI-generated conditions reported a higher willingness to continue reading their assigned articles compared to the control group, but future willingness to read AI-generated news did not differ across conditions. Overall, the findings suggest that readers assess AI-generated and human-written news comparably in quality, while disclosure of AI use can momentarily increase curiosity or interest without yet changing longer-term reading intentions.

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

PreLort: Prefix-Nested LoRA for Federated Fine-Tuning under Rank Heterogeneity

Federated fine-tuning of large language models using parameter-efficient methods such as LoRA enables privacy-preserving adaptation of foundation models. Heterogeneous hardware resources introduce challenges, as clients with different adapter ranks cannot be directly aggregated. While existing methods enable aggregation under heterogeneous ranks, they fail to control how information is distributed across rank dimensions, leading to suboptimal use of shared low-rank representations. Instead, we propose PreLort: a nested low-rank formulation for federated LoRA that organizes adapter dimensions into a prefix hierarchy. Our approach ensures that lower-rank dimensions encode task-relevant information, while higher-rank dimensions capture additional capacity. Building on this, we introduce (i) a segment-wise aggregation rule that averages only over clients contributing to each rank segment, avoiding dilution from zero-padded lower-rank clients, and (ii) a prefix-nested training strategy that optimizes each adapter under multiple rank truncations, encouraging useful signal to concentrate in low-rank prefix dimensions. Together, these components encourage a consistent low-rank prefix capturing the most task-relevant information, while higher-rank dimensions learn additional capacity. This allows low-rank clients to benefit from richer information contributed by higher-rank clients, as prefix dimensions are consistently learned and aggregated. Experiments demonstrate that our method consistently outperforms prior heterogeneous federated LoRA methods in accuracy and ROUGE-L, while achieving lower or comparable perplexity across multiple base models.

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

Circuit Synchronization Precedes Generalization: Causal Evidence from Fourier Structure in Grokking Transformers

arXiv:2606.12966v1 Announce Type: new Abstract: Grokking – where a transformer on modular arithmetic suddenly transitions from near-chance to near-perfect validation accuracy – is attributed to a Fourier circuit, but its timing, causal structure, and controllability remain poorly understood. We introduce the Frequency Synchronization Degree (FSD), a normalised, permutation-tested metric for Fourier circuit synchronisation requiring no prior circuit knowledge. Across nine modular addition configurations (primes p in {53, 71, 97, 113, 131}, three seeds), FSD synchronises 500-3,000 steps before grokking (mean lead +1,722 steps; all nine positive, sign-test p~0.004), and precedes a restricted-logit loss baseline (Nanda et al.'s excluded loss) in all nine cases, making it the earliest available predictor. We provide direct causal evidence that the inter-phase gap is a regularisation phenomenon: forking training at the FSD-ceiling step and varying weight decay lambda produces strictly monotone earlier grokking, with Delta_t proportional to 1/lambda. This law replicates across three primes (p in {53,97,131}; R^2=1.00 and R^2=0.99 for two clean cases), captured as Delta_t ~ C/lambda, consistent with (1/lambda)*log(||W_mem||/tau). Architecture ablations show an attention-only model groks with a strong FSD precursor; an MLP-only model never groks; a single-layer model's FSD lags, confirming the precursor is a multi-block circuit property.

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

Exotic critical states as fractional Fermi seas in the one-dimensional Bose gas

arXiv:2602.17656v2 Announce Type: replace-cross Abstract: Critical quantum field theories occupy a central position in modern theoretical physics for their inherent universality stemming from long-range correlations. As an example, the Tomonaga-Luttinger liquid (TLL) describes a wealth of one-dimensional quantum systems at low temperatures. Its behavior is deeply rooted in the emergence of an effective Fermi sea, leading to power-law correlations and Friedel oscillations. A promising direction to realize systems exhibiting novel universal behavior beyond TLL is through the generalization of the underlying Fermi sea. In this Letter, we show that fractional Fermi seas with reduced occupancy arise in an integrable Bose gas driven out of equilibrium by cyclic changes in interactions from repulsive to attractive. The correlation functions feature signatures of criticality incompatible with a conventional TLL, suggesting a novel critical phase. Our predictions, based on Generalized Hydrodynamics, are directly relevant to cold atoms.

15.
PLOS Computational Biology 2026-06-17

Combining machine learning and iterative experiments to keep pace with emerging viral variants of concern

by Thomas Sheffield, Ryan C. Bruneau, Stephen Won, Kenneth L. Sale, Brooke Harmon, Le Thanh Mai Pham Modeling and predicting viral mutations before they emerge plays a crucial role in pandemic preparedness, enabling the early identification of emerging variants of concern (VOCs) and guiding timely updates to vaccines, diagnostic tests, and therapeutic strategies. However, existing machine learning models and large-scale experiments lose their predictive power as viral variants evolve further from the original strains in sequence space. Here, we present a scalable framework that integrates random forest and neural network machine learning models with targeted high-throughput experimentation to anticipate and evaluate emerging SARS-CoV-2 receptor-binding domain (RBD) variants. Using public datasets, we trained predictive models for binding to human Angiotensin-converting enzyme 2 (ACE2), RBD expression, and antibody escape, and refined these models through iterative integration of experimental data focused on over 200 variants derived from wild-type (WT) and Omicron strains. Through an indirect transfer learning approach, our machine learning models achieved high accuracy having correlation coefficients of up to 0.79 for antibody binding. The models were also generalizable across diverse antibody types including heavy-chain-only antibodies (HCAbs) by encoding complementarity-determining regions (CDRs) as input features. This dynamic approach enables rapid assessment of emerging variants, facilities prioritization of the therapeutic strategies, and supports a proactive, data-driven response to evolving viral threats.

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

RCAP: Robust, Class-Aware, Probabilistic Dynamic Dataset Pruning

arXiv:2606.11761v1 Announce Type: new Abstract: Dynamic data pruning techniques aim to reduce computational cost while minimizing information loss by periodically selecting representative subsets of input data during model training. However, existing methods often struggle to maintain strong worst-group accuracy, particularly at high pruning rates, across balanced and imbalanced datasets. To address this challenge, we propose RCAP, a Robust, Class-Aware, Probabilistic dynamic dataset pruning algorithm for classification tasks. RCAP applies a closed-form solution to estimate the fraction of samples to be included in the training subset for each individual class. This fraction is adaptively adjusted in every epoch using class-wise aggregated loss. Thereafter, it employs an adaptive sampling strategy that prioritizes samples having high loss for populating the class-wise subsets. We evaluate RCAP on six diverse datasets ranging from class-balanced to highly imbalanced using five distinct models across three training paradigms: training from scratch, transfer learning, and fine-tuning. Our approach consistently outperforms state-of-the-art dataset pruning methods, achieving superior worst-group accuracy at all pruning rates. Remarkably, with only $10\%$ data, RCAP delivers $>1\%$ improvement in performance on class-imbalanced datasets compared to full data training while providing an average $8.69\times$ speedup. The code can be accessed at https://github.com/atif-hassan/RCAP-dynamic-dataset-pruning

17.
arXiv (math.PR) 2026-06-12

Sub-Riemannian spectral distance

arXiv:2606.12804v1 Announce Type: cross Abstract: We study eigenvalues and eigenfunctions of the ``div-grad type" sub-Laplacian with respect to Popp's volume on a compact equiregular sub-Riemannian manifold $M$. Since Popp's volume is canonically determined by the sub-Riemannian structure of $M$, the spetra of the sub-Laplacian carry geometric meanings. In this paper, we first embed $M$ into the Hilbert space of square-summable sequences using eigenfunctions and then define a spectral distance between two compact equiregular sub-Riemannian manifolds. Our result is a sub-Riemannian analogue of Berard-Besson-Gallot's classical work in the Riemannian case.

18.
arXiv (CS.AI) 2026-06-17

EvolveNav: Proactive Preflection and Self-Evolving Memory for Zero-Shot Object Goal Navigation

arXiv:2606.18235v1 Announce Type: new Abstract: Zero-Shot Object-Goal Navigation (ZS-OGN) requires embodied agents to explore and locate target objects without any prior training. To this end, recent methods leverage foundation models. But they typically rely on static priors and lack adaptation, which leads to repeated errors and costly trial and error. In this paper, we propose a self-evolving ZS-OGN framework that enables continuous test-time improvement. Specifically, we build an agentic rule memory by extracting actionable knowledge from past trajectories. Then, we propose a retrieval strategy based on upper confidence bound, selecting effective rules by balancing semantic relevance and historical success. In addition, we introduce a memory-guided preflection module that forecasts potential outcomes before action, reducing inefficient exploration. Extensive experiments show that our method outperforms existing zero-shot baselines, achieving a 10.1\% improvement in success rate with fewer unnecessary steps.

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

Higher-Order Token Interactions via Quantum Attention

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

20.
arXiv (quant-ph) 2026-06-12

Steady-State Noise Signatures of Lindbladian Exceptional Points

arXiv:2606.13377v1 Announce Type: new Abstract: Exceptional points (EPs) are non-Hermitian degeneracies at which two or more eigenvalues and their corresponding eigenvectors coalesce. In open quantum systems, exceptional points can arise in the Lindbladian governing the dissipative dynamics. Their signatures have so far been mainly identified in finite-time observables, such as transient currents, while steady-state average currents generally provide no direct evidence of the underlying exceptional-point structure. In this work, we demonstrate that signatures of Lindbladian EPs can nevertheless be accessed in the steady-state regime through current noise. We derive general expressions for current correlation functions within a Lindblad master-equation framework and show, in particular, how exceptional points affect their behaviour as a function of the time delay. We illustrate these results with the paradigmatic example of two interacting qubits coupled to two reservoirs, where the steady-state noise clearly distinguishes overdamped, underdamped, and critical regimes. Our results establish current correlation functions as a steady-state probe of Lindbladian EPs in open quantum systems.

21.
arXiv (quant-ph) 2026-06-11

A quantum implementation of high-order power method for estimating geometric entanglement of pure states

arXiv:2405.19134v3 Announce Type: replace Abstract: Entanglement is one of the fundamental properties of a quantum state and is a crucial differentiator between classical and quantum computation. There are many ways to define entanglement and its measure, depending on the problem or application under consideration. Each of these measures may be computed or approximated by multiple methods. However, hardly any of these methods can be run on near-term quantum hardware. This work presents a quantum adaptation of the iterative high-order power method for estimating the geometric measure of entanglement of multi-qubit pure states using rank-1 tensor approximation. This method is executable on early fault-tolerant (hybrid) quantum hardware and does not depend on quantum memory. We simulate this algorithm and mitigate the effects of noise on the results of the computation using a theoretical model based on a known mitigation approach, which assumes a global depolarising noise channel.

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

CLoVE: Personalized Federated Learning through Clustering of Loss Vector Embeddings

arXiv:2506.22427v2 Announce Type: replace-cross Abstract: We propose CLoVE (Clustering of Loss Vector Embeddings), a novel algorithm for Clustered Federated Learning (CFL). In CFL, clients are naturally grouped into clusters based on their data distribution. However, identifying these clusters is challenging, as client assignments are unknown. CLoVE utilizes client embeddings derived from model losses on client data, and leverages the insight that clients in the same cluster share similar loss values, while those in different clusters exhibit distinct loss patterns. Based on these embeddings, CLoVE is able to iteratively identify and separate clients from different clusters and optimize cluster-specific models through federated aggregation. Key advantages of CLoVE over existing CFL algorithms are (1) its simplicity, (2) its applicability to both supervised and unsupervised settings, and (3) the fact that it eliminates the need for near-optimal model initialization, which makes it more robust and better suited for real-world applications. We establish theoretical convergence bounds, showing that CLoVE can recover clusters accurately with high probability in a single round and converges exponentially fast to optimal models in a linear setting. Our comprehensive experiments comparing with a variety of both CFL and generic Personalized Federated Learning (PFL) algorithms on different types of datasets and an extensive array of non-IID settings demonstrate that CLoVE achieves highly accurate cluster recovery in just a few rounds of training, along with state-of-the-art model accuracy, across a variety of both supervised and unsupervised PFL tasks.

23.
PLOS Computational Biology 2026-06-12

Stage-dependent role of NEK7 in the inactive-to-active conformational transition of NLRP3 monomer

作者:

by Jin Peng, Wenjian Li, Hao Wang, Xiaohui Chen, Manjie Zhang, Bin Sun The NLRP3 inflammasome is a multiprotein complex that primes cytokine production in the innate immune system. The inflammasome activation involves the cage-to-disk transition of NLRP3 oligomers, facilitated by the co-factor NEK7 protein. While NEK7’s role in promoting cage disassembly has been reported, its involvement in the large conformational changes of the NLRP3 monomer during activation remains elusive. Here, by using multi-scale simulations, we uncovered a stage-dependent role of NEK7 in the inactive-to-active transition. In the early stage, NEK7 reshapes the dynamics of the highly unstable inactive NLRP3 monomer to resemble active state, priming the conformational transition. In the middle stage, NEK7 impedes progression by populating an intermediate state farther from the active conformation than the NEK7-free counterpart, and structures in this state exhibit reduced allosteric potential toward activation. In the late stage, NEK7 has negligible impact, as the active conformation remains inherently isolated by a high energy barrier regardless of NEK7 presence. This highlights the critical role of oligomeric assembly in enabling monomeric NLRP3 to complete its conformational transition, in agreement with experiment observations. Our work suggests a multilayered activation mechanism where oligomer-level assembly and monomeric conformational changes are coupled, providing new mechanistic insights into this physiologically essential macromolecular process.

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

Learning to Decide with AI Assistance under Human-Alignment

arXiv:2605.12646v2 Announce Type: replace-cross Abstract: It is widely agreed that when AI models assist decision-makers in high-stakes domains by predicting an outcome of interest, they should communicate the confidence of their predictions. However, empirical evidence suggests that decision-makers often struggle to determine when to trust a prediction based solely on this communicated confidence. In this context, recent theoretical and empirical work suggests a positive correlation between the utility of AI-assisted decision-making and the degree of alignment between the AI confidence and the decision-makers' confidence in their own predictions. Crucially, these findings do not yet elucidate the extent to which this alignment influences the complexity of learning to make optimal decisions through repeated interactions. In this paper, we address this question in the canonical case of binary predictions and binary decisions. We first show that this problem is equivalent to a two-armed online contextual learning problem with full feedback, and establish a lower bound of $\Omega (\sqrt{|H| \cdot |B| \cdot T} )$ on the expected regret any learner can attain, where $H$ and $B$ denote the sets of human and AI confidence values. We then demonstrate that, under perfect alignment between AI and human confidence, a learner can attain an expected regret of $O(\sqrt{|H| \cdot T\log T})$ and, when $\sqrt{|H|} = O(\log T)$ and $B$ is countable, a non-trivial generalization of the Dvoretzky-Kiefer-Wolfowitz inequality improves the regret bound to $O(\sqrt{T\log T})$. Taken together, these results reveal that alignment can reduce the complexity of learning to make decisions with AI assistance. Experiments on real data from two different human-subject studies where participants solve simple decision-making tasks assisted by AI models show that our theoretical results are robust to violations of perfect alignment.