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01.
arXiv (CS.LG) 2026-06-15

Dynamic Free-Rider Detection in Federated Learning via Simulated Attack Patterns

arXiv:2604.04611v2 Announce Type: replace Abstract: Federated learning (FL) enables multiple clients to collaboratively train a global model by aggregating local updates without sharing private data. However, FL often faces the challenge of free-riders, clients who submit fake model parameters without performing actual training to obtain the global model without contributing. Chen et al. proposed a free-rider detection method based on the weight evolving frequency (WEF) of model parameters. This detection approach is a leading candidate for practical free-rider detection methods, as it requires neither a proxy dataset nor pre-training. Nevertheless, it struggles to detect ``dynamic'' free-riders who behave honestly in early rounds and later switch to free-riding, particularly under global-model-mimicking attacks such as the delta weight attack and our newly proposed adaptive WEF-camouflage attack. In this paper, we propose a novel detection method S2-WEF that simulates the WEF patterns of potential global-model-based attacks on the server side using previously broadcasted global models, and identifies clients whose submitted WEF patterns resemble the simulated ones. To handle a variety of free-rider attack strategies, S2-WEF further combines this simulation-based similarity score with a deviation score computed from mutual comparisons among submitted WEFs, and separates benign and free-rider clients by two-dimensional clustering and per-score classification. This method enables dynamic detection of clients that transition into free-riders during training without proxy datasets or pre-training. We conduct extensive experiments across three datasets and five attack types, demonstrating that S2-WEF achieves higher robustness than existing approaches.

02.
arXiv (CS.CL) 2026-06-11

The Periodic Table of LLM Reasoning: A Structured Survey of Reasoning Paradigms, Methods, and Failure Modes

Large Language Models (LLMs) have achieved strong performance across natural language processing tasks, yet reliable reasoning remains an open challenge. Although modern LLMs show progress in structured inference, multi-step problem solving, and contextual understanding, their reasoning behavior is often inconsistent and sensitive to prompting strategies, task design, and model scale. This survey provides a systematic analysis of more than 300 recent papers from arXiv, Semantic Scholar, Google Scholar, Papers with Code, and the ACL Anthology to examine how reasoning capabilities emerge in LLMs and where they fail. We make three main contributions. First, we introduce a structured taxonomy of LLM reasoning research, covering Chain-of-Thought reasoning, multi-hop reasoning, mathematical reasoning, common sense reasoning, visual and temporal reasoning, code and algorithmic reasoning, retrieval-augmented reasoning, tool-augmented and agentic reasoning, and reinforcement learning-based reasoning. Second, we analyze methodological trends across these paradigms, including prompting methods, model architectures, training objectives, reward modeling, and evaluation benchmarks. Third, we synthesize recurring limitations and failure modes, such as reasoning hallucinations, brittle multi-step inference, weak causal abstraction, and poor cross-domain generalization. By organizing a rapidly expanding literature, this survey offers a unified view of the current capabilities and limitations of reasoning in LLMs. We also identify emerging research directions, including meta-reasoning, self-evolving reasoning frameworks, multimodal reasoning, and socially grounded reasoning. Overall, this work aims to serve as a reference for developing more robust, interpretable, and generalizable reasoning systems in future language models.

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

On the Role of Computation in Reinforcement Learning

arXiv:2602.05999v3 Announce Type: replace Abstract: How does the amount of compute available to a reinforcement learning (RL) policy affect its learning? Can policies using a fixed amount of parameters, still benefit from additional compute? The standard RL framework does not provide a language to answer these questions formally. Empirically, deep RL policies are often parameterized as neural networks with static architectures, conflating the amount of compute and the number of parameters. In this paper, we formalize compute bounded policies and prove that policies which use more compute can solve problems and generalize to longer-horizon tasks that are outside the scope of policies with less compute. Building on prior work in algorithmic learning and model-free planning, we propose a minimal architecture that can use a variable amount of compute. Our experiments complement our theory. On a set 31 different tasks spanning online and offline RL, we show that $(1)$ this architecture achieves stronger performance simply by using more compute, and $(2)$ stronger generalization on longer-horizon test tasks compared to standard feedforward networks or deep residual network using up to 5 times more parameters.

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

Initiation of Superradiance from Different Collective Spin States

arXiv:2606.14949v1 Announce Type: new Abstract: Superradiance is an extensive cooperative spontaneous emission phenomenon. Some atomic collective spin states exhibit it. However, distinct initial states differ in their decay dynamics. Dicke states with different numbers of excitations have their peak emission intensity shifted in time depending on the number of excitations. Emission intensity in atomic coherent states depends on their polarization. Some specific states undergo a squeezing controlled crossover, making the emission character dependent on the amount of squeezing in the state. We present detailed results on the superradiant dynamics of a representative selection of Dicke states. For large N, we are able to predict fairly accurately the pulse profile in each case using the mean field approximation, an approach based on the Fokker Planck Equation. We also present results on the intensity correlation function of the emission.

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

Learning the generating functional for variance reduction in lattice QCD

arXiv:2606.15986v1 Announce Type: cross Abstract: The generating functional in quantum field theory provides the natural framework for constructing correlation functions as derivatives with respect to source operators. We present a methodology that leverages machine-learned normalizing flows to reduce the variance of arbitrary $N$-point correlation functions of bosonic operators in lattice gauge field theory calculations by encoding a representation of the generating functional. We show that it is possible to systematically approach noiseless estimators of correlation functions in this framework. We demonstrate this methodology with applications to calculations of glueball correlation functions and Wilson loops in Quantum Chromodynamics and Yang-Mills theory. The results show up to three orders of magnitude variance reduction.

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

Towards Verifiable Agentic Data Science: Solving Irregular TSQA Via Tool-Grounded Reasoning

arXiv:2606.15107v1 Announce Type: new Abstract: Time series data in real-world deployments is overwhelmingly irregular. Observations are asynchronous, missing values are informative rather than random, and sampling frequencies vary across sensors and operational windows. However, existing Time Series Question Answering (TSQA) benchmarks mostly assume regularly sampled inputs, leaving a fundamental gap in understanding how large language models (LLMs) and AI agents perform under irregular conditions. To bridge this gap, we introduce IRTS-ToolBench, a benchmark of 1,700 questions spanning 10 task types across 13 domains. IRTS-ToolBench is designed to be used independently by any researcher working on LLM-based irregular time series analysis, providing standardized inputs and a reproducible evaluation protocol. Code can be found in https://github.com/SanhornC/IRTS-ToolBench.

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

FP8 is All You Need (Part 1): Debunking Hardware FP64 as the HPC Holy Grail (June 13th version)

arXiv:2606.06510v2 Announce Type: replace-cross Abstract: Conventional HPC holds that native hardware FP64 is the irreducible foundation of scientific computing. On AI-optimized GPUs of the NVIDIA B300 generation and beyond, native FP64 throughput has collapsed to ~1.3 TFLOPS even as FP8 tensor throughput has grown to multiple PFLOPS. We argue something stronger than that this is survivable: the FP8 tensor-core matrix-multiply is the sole computational primitive on which double-precision scientific computing needs to be built. Every canonical kernel – dense and sparse linear algebra, spectral transforms, stencils – and every application composing them reduces, via the Chinese Remainder Theorem-based Ozaki Scheme II, to sequences of FP8 matrix operations; the only non-FP8 arithmetic is a bounded, fixed-width integer accumulation at reconstruction. Native FP64 is thereby demoted from a hardware requirement to a derived accuracy guarantee obtained by composition over the FP8 primitive. We organize the claim as a five-layer hierarchy – the FP8 op, Ozaki II, the basic kernels or Berkeley "dwarfs", composite solvers, and full applications – and, because the dwarf taxonomy already spans scientific computing, establish it by exhibiting the reduction for every dwarf rather than a sample. The claim is falsifiable, and we build the instrument that tests it: a Tensor-Memory Equilibrium (TME) model extending the Roofline with emulation parameters (alpha, beta, gamma). We identify register-level fusion as the mechanism that keeps emulation memory-bound, project recovered FP64 performance across B300 and Rubin against an H100 baseline, and close the kernel coverage with a companion FFT analysis and compensated reductions. The model could have returned a negative verdict; instead it passes across the dwarfs and their compositions. This is the analytical half of a two-part program, with a follow-on implementation to validate the thesis on real silicon.

08.
arXiv (CS.LG) 2026-06-12

EPM-JEPA: Operator-Side Experience Modulation in JEPA-Family World Models

Authors:

arXiv:2606.12979v1 Announce Type: new Abstract: JEPA-family world models use a static predictor whose weights do not adapt when test-time dynamics diverge from training. We compare two mechanisms for incorporating accumulated experience into a JEPA predictor under distribution shift: operand-side injection, where a compressed experience representation is added as a residual to the predictor's hidden state (EI-JEPA), and operator-side modulation, where the same representation generates low-rank weight deltas via LoRA applied to the predictor's weights (EPM-JEPA). On a pre-registered comparison (Moving MNIST, gravity shift), EPM-JEPA (D_shift^{n=50} = 0.7848 +/- 0.0078, three seeds) differs from EI-JEPA (0.8238) by delta = 4.74% - Outcome C: a null result - by our stated criterion, a valid outcome. As a secondary, non-pre-registered observation, EPM-JEPA improves 1.90% over a no-memory baseline (0.8000), consistently across seeds, while EI-JEPA underperforms the baseline, indicating the benefit is specific to weight-level modulation. Our primary contribution is a mechanism analysis: the D_shift^{n=50} trajectory reflects three independent dynamical processes - buffer cycling, EMA target drift, and an intrinsic LoRA settling transient of +0.021 - rather than convergence to equilibrium. These findings motivate PEM-JEPA, a physics-grounded successor addressing this dynamical-peak limitation.

09.
bioRxiv (Bioinfo) 2026-06-18

Predicting optimal growth temperatures of bacteria using learned structural information from a single protein

Temperature is a fundamental determinant of bacterial physiology and ecology. Optimal growth temperature (OGT) is highly variable across species, contributing to differences in where and when species are most likely to thrive. Although the OGTs for most bacteria remain unknown, the increasing availability of genomes from uncultivated and cultivated taxa has made it advantageous to build genomic, cultivation-independent models to infer OGT. However, pre-existing genomic models often lack the generalizability and mechanistic grounding required for robust inferences of OGT. We propose a novel framework for predicting bacterial OGT which uses learned protein structural signatures of thermal adaptation. We hypothesize that biophysical tradeoffs which dictate enzymatic functions across variable temperatures provide a more robust empirical basis for OGT prediction than broad genomic features. Our OGT-predicting model, ROSEATE, is based on a single gene, adenylate kinase (ADK), that encodes for a ubiquitous enzyme essential for energy homeostasis. ROSEATE uses high-dimensional latent space encoding via MSA Transformer, a protein language model which embeds ADKs in a manner which preserves biophysical information about embedded proteins. We show that the accuracy of the ROSEATE model is on par with other genome-based models, has a high degree of phylogenetic generalizability, and the ESM embeddings effectively capture key temperature-adaptive enzyme characteristics derived from AlphaFold structures. Because ROSEATE is based on analyses of a single ubiquitous protein, it can be used with metagenomic data to infer the community-level variation in bacterial OGTs. We demonstrate this feature of ROSEATE by reconstructing ADK sequences from over 500 environmental and host-associated metagenomes, successfully distinguishing community-wide thermal preferences across diverse habitats, from polar oceans to mammalian guts. By transitioning from genomic proxies to informationally dense protein structural features, this work provides an efficient, interpretable tool for predicting bacterial OGTs across taxa and whole communities.

10.
arXiv (CS.CL) 2026-06-18

RedactionBench

Large Language Models are increasingly applied to sensitive domains that require redaction of personally identifiable information (PII). While redacting PII is a data cleaning prerequisite, existing benchmarks conflate extraction mechanics with privacy semantics. A public phone number is not equivalent to a phone number in a medical record. Whether information constitutes a violation depends heavily on who holds it, why, and in what context, fundamentally differentiating redaction from simple entity recognition. Grounded in contextual integrity, we introduce RedactionBench, a manually annotated benchmark comprising 200 diverse documents across 11 domains, mostly seeded from real-world sources. We also introduce R-Score, a novel character-level metric that treats semantically similar redactions equally and nullifies shallow formatting choices, such as varying masking styles for phone numbers. Evaluations across Named Entity Recognition models, entity extraction Small Language Models, and frontier models equipped with agentic tools demonstrate that contextual redaction remains an unsolved problem. A human evaluation with over 80 users on RedactionBench reveals a stark dichotomy in privacy perceptions. Annotators show consensus with target labels for mandatory redactions (89.4 percent) and safe text preservations (94.1 percent), but fail to agree on contextual redactions (47.7 percent). This variance demonstrates the subjective nature of contextual privacy and motivates R-Score, which decouples contextual ambiguity from strict precision. We compare 35 models across families and report their performance in redacting PII. Finally, we release RedactionBench to establish a baseline for future privacy-preserving systems, hoping to inspire efficient model design and standardized evaluations.

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

Conformalized Quantum DeepONet Ensembles for Scalable Operator Learning with Distribution-Free Uncertainty

arXiv:2605.00330v2 Announce Type: replace Abstract: Operator learning enables fast surrogate modeling of high-dimensional dynamical systems, but existing approaches face two fundamental limitations: quadratic inference complexity and unreliable uncertainty quantification in safety-critical settings. We propose Conformalized Quantum DeepONet Ensembles, a framework that addresses both challenges simultaneously. By leveraging Quantum Orthogonal Neural Networks (QOrthoNNs), we reduce operator inference complexity from O(n^2) to O(n), enabling scalable evaluation over fine discretizations. To provide rigorous uncertainty quantification, we combine ensemble-based epistemic modeling with adaptive conformal prediction, yielding distribution-free coverage guarantees. A key challenge in ensembling is that naive parallelism scales hardware resources linearly with the number of models. We resolve this by using Superposed Parameterized Quantum Circuits (SPQCs), which compress multiple ensemble members into a single circuit and enable simultaneous multi-model execution. Experiments on synthetic partial differential equations and real-world power system dynamics demonstrate that our approach achieves accurate predictions while maintaining calibrated uncertainty under realistic quantum noise. These results establish a practical pathway toward scalable, uncertainty-aware operator learning in quantum machine learning.

12.
arXiv (quant-ph) 2026-06-15

Note on the local calculation of decoherence of quantum superposition in the static black holes

arXiv:2606.14178v1 Announce Type: cross Abstract: We investigate the decoherence of a quantum spatial superposition of a static particle in Schwarzschild and Reissner-Nordstr\"{o}m black holes. By treating the particle as a localized classical source coupled to a quantum scalar field, we reformulate the decoherence process in the Danielson-Satishchandran-Wald (DSW) gedankenexperiment through coherent state generation and derive the local expression for the decoherence functional in terms of the Wightman function. In the long-time limit, the decoherence rate is shown to be characterized by the low-frequency behavior of the Wightman function. We then employ the asymptotic matching method to calculate the analytical expressions of the Wightman functions in the Boulware, Unruh, and Hartle-Hawking vacua. We show that the decoherence behavior depends on the quantum state of the environmental field. While the Boulware vacuum gives vanishing decoherence for a static superposition, the thermal effects associated with Hawking radiation in the Unruh and Hartle-Hawking vacua can induce nonvanishing decoherence.

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

(Human) Attention Is (Still) All You Need: Human oversight makes AI-assisted social science reliable

arXiv:2606.12848v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly used for tasks once reserved for trained researchers, including hypothesis generation, specification choice, and drafting conclusions. We argue that the reliability of AI-assisted research depends not only on model capability, but also on how cognitive labour is structured between humans and machines. We study this problem through Human-in-the-Loop Economic Research (HLER), a decision architecture based on pre-commitment, decision sequencing, accountability, and attention allocation. In a pre-specified 2*4 factorial experiment with 280 complete research runs across four datasets, an unconstrained multi-agent baseline produced critical failures in 72% of runs. Using the same underlying model, the same agent decomposition, and identical prompts for the shared reasoning agents, HLER reduced the failure rate to 16% by imposing three architectural commitments: LLMs reason but do not execute data work, data and estimation are handled deterministically, and three human decision gates bind the workflow. Fisher's exact test rejects equality of failure rates at p

14.
arXiv (CS.LG) 2026-06-16

Machine Learning-Driven Chemical Reactor Network Modeling of the Sandia-D Flame

arXiv:2606.14729v1 Announce Type: cross Abstract: Turbulent combustion simulations are crucial for many scientific and engineering systems. However, the high cost to fully resolve the complex multiscale and multiphysics behavior makes direct simulation typically infeasible. The equivalent reactor network (ERN) approach attempts to improve computational efficiency by replacing a multidimensional turbulent simulation with a series of much cheaper 0-D and 1-D chemical reactors, providing a surrogate model that retains detailed chemistry at the cost of simplified flow physics. However, their development remains a challenge, often requiring either expert analysis, or automated approaches that sacrifice accuracy. In this work, we develop an automated machine-learning-assisted framework for constructing ERNs of the Sandia-D turbulent methane/air flame. Principal component analysis is first used to reduce high-dimensional thermochemical computational fluid dynamics (CFD) data to a low-dimensional latent space, where k-means clustering identifies physically interpretable flame regions used to initialize a reactor-network graph. This initialization is then refined using finite-difference gradient descent wrapped around non-differentiable Cantera reactor simulations. Across 30 RANS simulations spanning a range of pilot temperatures and inlet methane compositions, the optimized 7-reactor ERN achieves a maximum-temperature $R^2$ score of 0.7945 while preserving a $\sim6000\times$ speedup over the CFD solver. Outlet CO prediction remains more challenging, with a final $R^2$ score of $-0.4183$, but improves substantially from the unoptimized clustering initialization. These results show that unsupervised thermochemical feature extraction can provide effective physics-informed initializations for ERN construction, while gradient-based refinement can significantly improve predictive accuracy without manual reactor-network design.

15.
arXiv (CS.LG) 2026-06-12

Is Spurious Correlation Removal Always Learnable?

arXiv:2606.12930v1 Announce Type: new Abstract: Invariant learning can fail even when the invariant structure is statistically identifiable. We show a conditional computational barrier: under a black-box samplable supervised sparse recovery primitive motivated by average-case sparse-recovery reductions, there exist samplable multi-environment instances with a one-dimensional predictive invariant subspace ($k=1$) that are learnable with polynomial samples by exhaustive search, while any polynomial-time constant-accuracy recovery algorithm would contradict the primitive. We further quantify environment diversity by a separation parameter $\gamma$, which controls identifiability and the curvature of invariance objectives. Under sufficient diversity and local Gaussian regularity, the minimax risk is $\mathbb{E}[\dist(\hat{V},V_{\mathrm{inv}})^2]=\Theta(k(d-k)/(n|\mathcal{E}|))$, and under label-induced shifts a phase transition occurs at $n^*\propto k(d-k)/(|\mathcal{E}|\gamma^2)$ with refined estimation error scaling proportional to $1/\gamma^2$. Synthetic and real datasets illustrate the predicted gaps and transitions and motivate simple diversity diagnostics.

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

P3B3: A Multi-Turn Conversational Benchmark for Measuring European and Brazilian Portuguese Variety Bias in LLMs

As Large Language Models (LLMs) become embedded in everyday communication, capturing regional linguistic variation is essential for reliable and equitable language use. In Portuguese, European (pt-PT) and Brazilian (pt-BR) varieties remain unevenly represented, with pt-BR dominating in data quantity, while LLM preference for Portuguese variants remains underexplored. To address this gap, we introduce P3B3, an expert-curated language variety agnostic benchmark of conversational prompts, along with an evaluation framework for measuring variety bias and controllability. Experiments on several models show that most LLMs exhibit a strong bias toward pt-BR, with variation in controllability across models. These results highlight the need for more balanced multilingual representation across language varieties.

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

AgentFinVQA: A Deployable Multi-Agent Pipeline for Auditable Financial Chart QA

Financial chart question answering in regulated settings demands more than accuracy: practitioners must know which answers to trust before acting on them, and many institutions cannot send client data to external model providers. Yet existing chart-QA agents are accuracy-focused and opaque, and most assume proprietary API access; to our knowledge, none combines auditability with on-premise deployability without significant accuracy compromise. We present AgentFinVQA, a multi-agent pipeline that decomposes each query into planning, OCR, legend grounding, visual inspection, and verification, recording every step in a traceable Model Evaluation Packet (MEP) per sample. On FinMME, AgentFinVQA improves $+7.68$ pp over a primary-backbone matched zero-shot baseline with a proprietary backbone (Gemini-3 Flash; 71.24% vs. 63.56%, McNemar $p \approx 1.1 \times 10^{-16}$), and $+4.84$ pp with open-weights Qwen3.6-27B-FP8 served locally. The verifier's verdict also serves as a useful confidence signal (68.2% vs. 55.6% exact accuracy on confirmed vs. revised answers), enabling human-in-the-loop review routing. Error analysis shows that question misunderstanding, legend confusion and extraction error account for nearly two-thirds of failures and are the categories least detected by the verifier, identifying clear directions for future work. Together these results show that auditable, on-premise financial chart QA is practical and that the open-weights system keeps most of the accuracy gains while enabling full data residency. We release our code to support reproducible evaluation.

18.
arXiv (quant-ph) 2026-06-17

Hamiltonian description of nonreciprocal interactions

arXiv:2505.05246v5 Announce Type: replace-cross Abstract: In a vast class of systems, which includes members as diverse as sedimenting particles and bird flocks, interactions do not stem from a potential, and are in general nonreciprocal. Thus, it is not possible to define a conventional energy function, nor to use analytical or numerical tools that rely on it. Here, we overcome these limitations by constructing a Hamiltonian that includes auxiliary degrees of freedom; when subject to a constraint, this Hamiltonian yields the original nonreciprocal dynamics. We show that Glauber dynamics based on the constrained Hamiltonian reproduce both stationary and nonstationary states of the original Langevin dynamics, as we explicitly illustrate for dissipative XY spins with vision-cone interactions. Further, the symplectic structure inherent to our construction enables us to apply the well-developed notions of Hamiltonian engineering, which we demonstrate by varying the amplitude of a periodic drive to tune the spin interactions between those of a square and a chain lattice geometry. Overall, our framework for generic nonreciprocal pairwise interactions paves the way for bringing to bear the full conceptual and methodological power of conventional statistical mechanics and Hamiltonian dynamics to nonreciprocal systems.

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

SSH-Net: A Deep Neural Network for Predicting Failure Time Distribution Functions under Competing Risks with Application to GPU Data

arXiv:2606.20451v1 Announce Type: cross Abstract: Competing risks are commonly observed in engineering fields and can bring challenges to time-to-event data modeling when the application scenarios are complicated. Recently, deep neural networks have received great attention for prediction with competing risks, due to their flexibility and high learning capability. However, the complexity of neural network structure brings extra difficulty in hyperparameter tuning based on different data inputs. Additionally, when an engineered system has complex physical structures with multiple hierarchical levels, treating all structural levels as a single group of inputs may fail to capture critical information. To address the issues, we propose a Structured Segmented Hazard Deep Neural Network (SSH-Net) for failure time prediction under cause-specific competing risks framework. Our approach associates neural network structure with data structures, and allows different covariate groups to impact the failure prediction through separate sub-networks. The neural network is constructed based on a cause-specific competing risks model. The SSH-Net outputs cause-specific hazard functions, and utilizes the penalized log-likelihood as the loss function. The prediction accuracy of SSH-Net is validated through simulation studies by evaluating the Brier score, the area under receiver operating characteristic curves (AUC), and the root mean square error (RMSE) of the predicted cause-specific cumulative incident function. We further demonstrate the model's ability to predict failure time distribution functions using the Titan GPU failure time data.

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

Efficient and Sound Probabilistic Verification for AI Agents

arXiv:2606.20510v1 Announce Type: cross Abstract: Securing AI agents that operate in complex digital environments has become a critical need, and runtime monitoring approaches that formulate and enforce policies expressed in a formal language like Datalog offer a promising solution. However, existing approaches are restricted to deterministic policies. In many practical applications of AI agents, there is a need to enforce security policies in the face of ambiguity, leading to probabilistic predicates or state transitions (for example, a declassifier or Personally Identifiable Information (PII) detector that has some failure probability on each invocation). Furthermore, in many such applications, one cannot easily make the independence assumptions necessary to invoke prior work on probabilistic inference in Datalog. We address this by introducing a sound and efficient framework for such verification based on distributionally robust optimization, computing sound upper bounds on the probability of policy violation regardless of possible correlations between predicates. On standard benchmarks for terminal and tool calling agents, we demonstrate that our approach outperforms prior art and improves the security-utility trade-off while ensuring rigorous bounds on the probability of policy violation.

22.
arXiv (math.PR) 2026-06-16

Phase Transition in Convex Relaxations for Graph Alignment

arXiv:2606.15581v1 Announce Type: cross Abstract: We study the graph alignment problem for correlated Gaussian Orthogonal Ensemble (GOE) matrices, where the goal is to recover a hidden vertex permutation given two correlated symmetric Gaussian matrices $(A, B)$ with correlation $1/\sqrt{1+\sigma^2}$. While the maximum likelihood estimator is information-theoretically optimal, its computation, which reduces to a quadratic assignment problem, is intractable. Motivated by this, we analyze convex relaxations based on minimizing $\|AX - XB\|_F$ over the set of doubly stochastic matrices and the unit hypercube. We show that when the correlation parameter satisfies $\sigma = o(n^{-1/2}/\log^4 n)$, the solution of either relaxation $(X^\star)$ concentrates around the ground-truth permutation matrix $(\Pi^\star)$, i.e., $\|X^\star-\Pi^\star\|_F^2 = o(n)$, implying recovery of all but a vanishing fraction of vertices after simple post-processing. Combined with existing lower bounds, our results precisely characterize that $\|X^\star-\Pi^\star\|_F^2$ transitions from $o(n)$ for $\sigma = \tilde{o}(n^{-1/2})$ to $\Omega(n)$ for $\sigma = \tilde{\Omega}(n^{-1/2})$. In doing so, our analysis significantly tightens prior results and extends them beyond doubly stochastic relaxations.

23.
bioRxiv (Bioinfo) 2026-06-11

Viability of engineered AAVs via protein language models

Capsid engineering has greatly improved the performance of recombinant AAV vectors used for gene therapy. One commonly used strategy is the insertion of a short, 7-mer, peptide into surface-exposed loops to modify receptor interactions and enhance cell entry. While effective in receptor retargeting and improved transduction, these insertions might destabilize the capsid protein, hinder assembly, and thus limit production. While previous attempts have used deep mutational scanning and AI to predict which insertions are viable, there is lack in understanding the structural consequences of these peptide insertions at the amino-acid level. Here we combined experiments, deep sequencing and large protein language models to gain insight on the impact of 7-mer insertions on the VR-VIII region. We first characterize the biochemical properties of viable insertions, thus identifying which residues are well tolerated, and which should instead be avoided. We then focus on the nearby context of those insertions, by studying the effect of the linkers, either for highly diverse libraries or for individual variants known for their efficiency. Next, we study the broader context, by extending our analysis to the whole capsid sequence, and identifying regions that can tolerate insertions without long-ranged structural deformations that could affect capsid functionality. We conclude with a cross-serotype comparison and a viability analysis of tens of previously engineered variants. Our work showcases how AI can uncover structure-function rules governing the success of engineered AAV capsids.

24.
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.

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

RoboPIN: Grounded Embodied Reasoning via Pinned Chain-of-Thought

arXiv:2606.15753v1 Announce Type: new Abstract: Embodied reasoning requires models to perceive task-relevant objects and spaces in physical environments and maintain consistent visual grounding throughout multi-step reasoning. However, current vision-language models rely on text-only or coordinate-augmented chain-of-thought, where entity references remain implicit and ambiguous. This may cause the reasoning process to decouple from visual evidence, entity references to drift across steps, and a causal disconnection between the reasoning trajectory and the final answer, with these problems further amplified in multi-view scenarios due to cross-view appearance changes. To address these issues, we propose Pinned Chain-of-Thought (\pincot{}), a structured reasoning paradigm that pins every reasoning step to visual evidence. \pincot{} introduces the concept of \reasoninganchor{}, which binds each task-relevant entity to a structured visual anchor with entity name, unique identity, view index, and spatial grounding, enabling consistent entity tracking across reasoning steps and views. We build a fully automated data generation pipeline to construct \dataset{}, a high-quality \pincot{}-formatted reasoning dataset. We then train \method{} through three-stage post-training that progressively injects embodied knowledge, structured reasoning ability, and process-supervised alignment, with rewards that directly constrain both anchor localization and identity consistency during reasoning. On 14 benchmarks covering embodied spatial reasoning, multi-view reasoning, and pointing, \method{} with only 4B parameters consistently outperforms 7B level open-source embodied models, achieving a 12\% average improvement over the strongest 7B baseline, Mimo-Embodied. Further analysis shows that \pincot{} improves grounding accuracy and cross-step identity consistency, validating the effectiveness of process supervision.