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01.
arXiv (CS.AI) 2026-06-17

AnchorKV: Safety-Aware KV Cache Compression via Soft Penalty with a Refusal Anchor

arXiv:2606.17872v1 Announce Type: cross Abstract: Large language models (LLMs) outperform earlier architectures on generative inference and long-context tasks, but their large size introduces significant challenges in memory usage, energy cost, and on-device deployment. Since scaling pre-trained language models improves downstream capability [zhao2023survey], the key-value (KV) cache becomes a dominant inference bottleneck. Recent KV cache compression methods [jo2025fastkv,li2024snapkv,zhou2024dynamickv] reduce this cost by retaining only a subset of attention-relevant tokens. However, while these approaches preserve accuracy on benign workloads, their compression policies either fail to defend against jailbreak attacks [jiang2024robustkv] or degrade safety alignment under aggressive eviction. We propose AnchorKV, a drop-in modification to KV cache compression that biases token retention scores away from directions in key space associated with harmful prompts. AnchorKV constructs an offline safety anchor by adapting a difference-of-means representation engineering approach [arditi2024refusal,zou2023representation] to the layer-specific key projection space used in KV caching. Based on this anchor, a soft penalty token selection rule trades a small amount of utility for substantially improved safety alignment, while reducing to the original compressor when the penalty is zero.

02.
arXiv (math.PR) 2026-06-16

An Algebraic Matrix Spencer Theorem

arXiv:2606.16005v1 Announce Type: new Abstract: We develop an algebraic approach to matrix discrepancy based on the representation theory of finite-dimensional C$^*$-algebras. As an application, we resolve a substantial structured special case of the Matrix Spencer conjecture. In particular, we show that for every family of contractions $A_1,\ldots,A_n$ that are contained in a finite-dimensional $C^*$-algebra $\mathcal A$ with $dim_{\mathbb C} (\mathcal A) \lesssim n$, there exists signs $x\in\{\pm1\}^n$ such that $\|\sum_{i=1}^n x_i A_i\| \le O(\sqrt n)$. As a noteworthy special case, our main result also resolves the Group Spencer conjecture of (Bandeira'24). We furthermore prove that Matrix Spencer continues to hold for low-rank perturbations of matrix families coming from an $C^*$-algebra of small dimension.

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

Tensor-Coord: Algebraic Decomposition of Joint Plan Tensors for Conflict-Free Multi-Agent LLM Planning

arXiv:2606.16478v1 Announce Type: new Abstract: Large language models (LLMs) remain limited in multi-agent planning because independently generated plans can create coordination failures such as spatial collisions, resource contention, and temporal deadlocks. We introduce Tensor-Coord, a multilinear algebra framework that represents the joint plan of N agents as a third-order tensor \(T \in R^{N \times H \times A}\) over agents, timesteps, and actions. Canonical Polyadic (CP) and Tucker decompositions are used to identify latent coordination structure. The minimal epsilon-approximate CP rank R* defines a computable coordination complexity measure, with \(CC(Pi)=(R*-N)/N\). We prove that R*=N is necessary and sufficient for plan independence. The residual \(E=T-T_{R*}\) defines a conflict score over agent pairs, timesteps, and actions, localizing failures without domain-specific rules. Tucker factors provide interpretable agent roles, temporal phases, and action clusters that are converted into natural language constraints for iterative LLM replanning. Experiments on multi-robot delivery tasks across Easy (2 agents, 5x5 grid), Medium (3 agents, 5x5 grid), and Hard (4 agents, 5x5 grid) settings show convergence to conflict-free plans in 100% of 2-agent cases within 1.4 iterations on average, 80% of 3-agent cases within 3.2 iterations, and 60% of 4-agent cases within 4.0 iterations. CP rank scaled approximately linearly as \(R*(N) = 3.9N + 0.5\), supporting its use as a predictor of coordination complexity.

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

Encoding parameters by measurement: Forgetting can be better in quantum metrology

arXiv:2512.10541v2 Announce Type: replace Abstract: We introduce quantum parameter estimation with the encoding being via a quantum measurement. We quantify the precision for estimating parameters characterizing a general two-outcome qubit measurement, considering two cases: when the outcomes of the encoding measurement are recorded and when the same are ignored. We find that in a large variety of such estimation scenarios, forgetting the outcomes yields higher precision. We derive a necessary criterion under which remembering the measurement outcomes provides better precision in comparison to the outcome-forgotten strategy. Furthermore, we establish a necessary and sufficient criterion for the simultaneous estimation of multiple parameters encoded by an arbitrary quantum process, including those involving measurements, using qubit probes, and find when the quantum Cramér$-$Rao bound is valid and achievable. For simultaneous estimation of two parameters characterizing the measurement, we find that the achievable quantum Cramér$-$Rao bound can be a valid precision bound only when the measurement direction depends on the parameters of interest.

05.
arXiv (quant-ph) 2026-06-16

Achieving double-logarithmic precision dependence in optimization-based quantum unstructured search

arXiv:2603.26039v3 Announce Type: replace Abstract: Grover's algorithm is a fundamental quantum algorithm that achieves a quadratic speedup for unstructured search problems of size $N$. Recent studies have reformulated this task as a maximization problem on the unitary manifold and solved it via linearly convergent Riemannian gradient ascent (RGA) methods, resulting in a complexity of $O(\sqrt{N/M}\log (1/\varepsilon))$, where $M$ denotes the number of target items and $\varepsilon$ denotes the success probability error. In this work, we adopt the Riemannian modified Newton (RMN) method to solve the quantum search problem, under the assumption that the ratio $ M/N$ is known. We show that, in this setting, the Riemannian Newton direction is collinear with the Riemannian gradient in the sense that the Riemannian gradient is always an eigenvector of the corresponding Riemannian Hessian. This structure removes the overhead of Hessian inversion and allows the proposed RMN method to retain the local quadratic convergence in terms of the error $\varepsilon$. More precisely, we rigorously prove an overall complexity of $O(\sqrt{N/M}+\log\log(1/\varepsilon))$. Furthermore, our approach remains Grover-compatible, namely, it relies exclusively on the standard Grover diffusion and oracle operators to ensure algorithmic implementability, and its parameter update process can be efficiently precomputed on classical computers.

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

When Iterative RAG Beats Ideal Evidence: A Diagnostic Study in Scientific Multi-hop Question Answering

Retrieval-Augmented Generation (RAG) extends large language models (LLMs) beyond parametric knowledge, yet it is unclear when iterative retrieval-reasoning loops meaningfully outperform static RAG, particularly in scientific domains with multi-hop reasoning, sparse domain knowledge, and heterogeneous evidence. We provide the first controlled, mechanism-level diagnostic study of whether synchronized iterative retrieval and reasoning can surpass an idealized static upper bound (Gold Context) RAG. We benchmark eleven state-of-the-art LLMs under three regimes: (i) No Context, measuring reliance on parametric memory; (ii) Gold Context, where all oracle evidence is supplied at once; and (iii) Iterative RAG, a training-free controller that alternates retrieval, hypothesis refinement, and evidence-aware stopping. Using the chemistry-focused ChemKGMultiHopQA dataset, we isolate questions requiring genuine retrieval and analyze behavior with diagnostics spanning retrieval coverage gaps, anchor-carry drop, query quality, composition fidelity, and control calibration. Across models, Iterative RAG consistently outperforms Gold Context, with gains up to 25.6 percentage points, especially for non-reasoning fine-tuned models. Staged retrieval reduces late-hop failures, mitigates context overload, and enables dynamic correction of early hypothesis drift, but remaining failure modes include incomplete hop coverage, distractor latch trajectories, early stopping miscalibration, and high composition failure rates even with perfect retrieval. Overall, staged retrieval is often more influential than the mere presence of ideal evidence; we provide practical guidance for deploying and diagnosing RAG systems in specialized scientific settings and a foundation for more reliable, controllable iterative retrieval-reasoning frameworks.

07.
arXiv (quant-ph) 2026-06-17

Singular Vector Finite Element Basis Functions for Tetrahedra in Complex Electromagnetic Geometries

arXiv:2606.18140v1 Announce Type: cross Abstract: Electromagnetic finite element method (FEM) implementations using traditional basis functions struggle to accurately represent field behavior near singular features such as conducting wedges. To combat this, specialized singular basis functions have been introduced to directly model the singular fields in these regions, leading to substantially improved performance. While these efforts have been pursued extensively in 2D, few functions have been developed for 3D elements. In this work, we develop basis functions for this in tetrahedra. Unlike prior functions, these basis functions are additive, meaning they are included alongside the standard vector basis functions to achieve more robust performance. Further, these functions are designed to be adaptable to tetrahedra touching several unique singular features by using combinations of basis functions singular with respect to each node and edge in the element, making them applicable to highly complex geometries. Higher-order interpolatory versions of the basis functions for modeling singular behavior with greater accuracy are also provided. These basis functions lead to substantial improvements in accuracy relative to the standard basis functions, and allow otherwise expensive simulations to be performed at far lower costs. As an application example, we perform simulations to extract critical quantities for designing superconducting qubits that significantly depend on the behavior of singular fields. In Ansys HFSS, this took 21.27 hours and a peak memory usage of 6.23 TB with 800 processors available, while using our singular basis functions achieved comparable results in 196 seconds while using 27.24 GB of memory and only 16 processors. Due to these benefits, our singular basis functions could be applied to enable design optimization of electromagnetic geometries with dominantly singular behavior, such as superconducting qubits.

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

Scalable anomaly detection via a univariate Christoffel function

arXiv:2606.12483v1 Announce Type: new Abstract: Anomaly detection plays a critical role in identifying unusual patterns across domains such as fraud detection, network intrusion, and system fault diagnosis. Recently, Christoffel function-based methods, rooted in polynomial optimization, have emerged as promising alternatives to deep learning due to their strong mathematical foundations and computational frugality. However, their practical applicability is hindered by the need to invert a matrix whose size grows exponentially with the data dimension, rendering the method intractable even for moderate-dimensional datasets. This paper addresses the dimensionality limitations of Christoffel function-based anomaly detection while preserving its key theoretical properties, i.e., the on-off support dichotomy behavior and the accurate support shape capture. We introduce UCF, a univariate Christoffel function which is based on the squared distance between the query point and the support points. Extensive experiments on the ADBench benchmark demonstrate that UCF consistently outperforms 14 state-of-the-art baselines in terms of Average Precision. By resolving the scalability bottleneck of the Christoffel Function, this work expands the toolkit of anomaly detection methods with a robust, theoretically grounded, and universally applicable approach.

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

Bioacoustic Geolocation: Species Sounds as Geographic Signals

arXiv:2505.18726v3 Announce Type: replace-cross Abstract: Can we determine someone's geographic location solely from the sounds they hear? Are acoustic signals enough to localize within a country, state, or even city? In this work, we tackle the challenge of global-scale audio geolocation, with a particular focus on wildlife and natural sounds. We posit that bioacoustic signals contain informative geolocation cues because of well-defined geographic ranges of species. To test this hypothesis, we benchmark image geolocation and soundscape mapping methods, design oracles and species-centric baselines, and propose a hybrid approach that combines species range prediction with retrieval-based geolocation. We further ask whether geolocation improves with species-diverse recordings and spatiotemporal aggregation across neighboring samples. Finally, we extend our study to multimodal geolocation with case studies from movies that combine both audio and visual content. Our results highlight the potential of incorporating bioacoustic signals into geospatial tasks, motivating future work on species recognition and audio geolocation.

10.
bioRxiv (Bioinfo) 2026-06-14

Virtual phenotypic screening discovers novel scaffolds inhibiting the PI3K/mTOR pathway

Phenotypic drug discovery has yielded many first-in-class small-molecule drugs by discovering modulators of disease phenotypes in physiologically relevant cellular systems. However, high-content phenotypic assays lack the ultra-high-throughput scalability of target-based screens. Recent advances in virtual screening present an opportunity to address this bottleneck, but have been limited to simple phenotypes like viability, restricted to small repurposing libraries, or lack in-depth biological validation. Here, we present PhenoCompass, a multimodal co-embedding model that aligns compound structures and high-content phenotypic imaging to enable virtual phenotypic screening over billion-compound libraries. Following training on the Joint Undertaking in Morphology dataset with more than 100,000 Cell Painting compound profiles, retrospective validation with historical biochemical high-throughput screening data demonstrates that PhenoCompass ranks compounds according to their biochemical target engagement. Leveraging PhenoCompass, we performed a prospective screen of 3.8 billion Enamine REAL compounds for inhibitors of PI3K/mTOR pathway, a critical signaling cascade whose aberrant activation is a common tumor driver. This search identified 11 novel compounds with pathway-consistent Cell Painting readout and diverse scaffolds, a 54-fold enrichment over the training set. Orthogonal validation experiments using a FOXO3A reporter assay and direct kinase inhibition confirmed seven structurally novel inhibitors with distinct mechanisms of action. These results highlight the convergence of diverse molecular target profiles onto a shared morphological pathway signature and establish PhenoCompass as a robust framework for high-content phenotypic virtual screening.

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

MemToolAgent: Leveraging Memory for Tool Using Agents Based on Environment and User Feedback

Modern large language model (LLM) agents can use external tools to help users solve complex tasks. However, for problems that require learning from long-term historical events or from previous agent-environment interactions, LLM agents are required to use memory mechanisms to store and retrieve experiences. While sophisticated memory systems exist for dialogue agents, few studies have empirically examined how to improve agents' tool-using capabilities through past user-agent conversations. We propose MemToolAgent, a framework that improves tool use through memory management. Our approach contains a memory extraction module that processes past experiences into structured memory entries, and a retrieval module that dynamically selects a subset of the stored memory entries. This enables more personalized and accurate responses aligned with user preferences and feedback without requiring LLM fine-tuning. In summary, this work has three main contributions: (1) a unified memory entry format that improves both general-purpose and personalized tool use without LLM fine-tuning, (2) a reflection-based memory extraction that uses environment and user feedback to distill wrong executions into critiques to store, and (3) a retrieval module that chooses how many past experiences to use based on the memory similarity distribution. MemToolAgent achieves 29%, 80%, and 17% relative improvements compared to strong baselines on the WorkBench, NESTFUL, and PEToolBench benchmarks, respectively.

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

The Distributed Detectability Band Against Marginal-Preserving Attacks

arXiv:2606.10456v2 Announce Type: replace-cross Abstract: AI-control monitors score individual agent actions to detect misbehavior, but real harm can be distributed across many benign-looking steps, each individually below any per-step alarm. We construct a marginal-preserving, correlation-encoded distributed-sabotage attack using a Gaussian-copula AR(1) construction: the per-step monitor-score marginal is held exactly equal to benign, so mean, max, top-k tail, and threshold monitors (Monitor A) are defeated by construction, while harm is encoded in the temporal correlation structure. We sequence the paper around three reviewer-mandated gates. (1) Realizability gate: the stealthy attack achieves KS-distance to benign of 0.013 (effectively zero) at all tested harm levels up to 3.0, confirming that harm is fully decoupled from the per-step marginal and realizability is not harm-limited. (2) Monitor-A-vs-B reconciliation: we show formally that the attack, built against Monitor A's score marginal, remains marginal-preserving under a different-score Monitor B (the correlation/sequence family: CUSUM, SPRT, HMM-LR, runs test, autocorrelation, windowed logistic), and scope worst-case claims to score functions that admit a temporal signature. (3) Non-empty detectability band: Monitor A achieves AUC 0.52 (chance); Monitor B spans AUC 0.79-0.97 at the same 1% FPR target, and as harm is amortized over more steps Monitor A collapses to chance while Monitor B holds at AUC ~0.95. These results demonstrate a non-empty detectability band and characterize the sub-threshold sabotage frontier: distribution-shape monitors fail by construction; temporal-correlation monitors can detect but are not trivially optimal.

13.
arXiv (math.PR) 2026-06-18

Rigidity of infinite exchangeable sequences with Gaussian marginals

arXiv:2606.18654v1 Announce Type: new Abstract: We study infinite exchangeable sequences with Gaussian one-dimensional marginals. We formulate the conjecture that joint Gaussianity of a single pair of coordinates forces the entire sequence to be a Gaussian process. Although this conjecture remains open, we prove that joint Gaussianity of the first four coordinates is sufficient. We also establish the corresponding two-point criterion under the additional assumption that the directing measure is almost surely infinitely divisible.

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

VHDLSuite: Unified Pipeline for LLM VHDL Generation with Data Synthesis and Evaluation

arXiv:2606.13735v1 Announce Type: cross Abstract: Large Language Models (LLM) have shown impressive capabilities in Register Transfer Level (RTL) code generation, particularly for Verilog. However, evaluating their performance with other Hardware Description Languages (HDL), especially VHDL, remains limited although its distinct language characteristics, such as stricter semantic rules, introduce evaluation considerations that differ from Verilog. This lack of coverage restricts fully understanding of how well current models generalize across hardware design languages with differing structures and semantics. To address this gap, we introduce VHDLSuite, a benchmark-centered infrastructure for scalable VHDL generation evaluation, integrating automated benchmark synthesis, executable validation, and multi-model diagnostic analysis. First, we propose a data pipeline that automatically converts Verilog designs and their accompanying testbenches into executable VHDL benchmark instances, followed by VUnit/GHDL-based validation to ensure each released task is compilable, runnable, and consistently checkable in the VHDL environment. Second, we introduce VHDLBench, a benchmark with over 200 VHDL problems with complete and validated testbenches across a wide range of complexity levels. Third, we extensively evaluate cutting-edge LLMs and uncover key challenges specific on LLM-aided VHDL generation. Our findings provide important insights and support future work in multi-language hardware design automation.Our data pipeline, benchmark, and evaluation framework will be open-sourced.

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

Beyond Uniform Token-Level Trust Region in LLM Reinforcement Learning

arXiv:2606.10968v2 Announce Type: replace-cross Abstract: Reinforcement learning with verifiable rewards (RLVR) has become standard for improving LLM reasoning. However, existing PPO-style trust-region mechanisms remain position-agnostic by enforcing uniform thresholds across all tokens independently. This pointwise treatment conflicts with autoregressive generation in two critical ways. First, uniform thresholds ignore autoregressive asymmetry. Early-stage deviations produce compounding sequence-level drift, causing static thresholds to under-regulate early divergence and excessively constrain late-stage exploration. Second, evaluating token-level divergence in isolation overlooks cumulative prefix drift, granting the same divergence allowance regardless of how far the conditioning history has already deviated from the rollout policy. To address this limitation, we propose CPPO (Cumulative Prefix-divergence Policy Optimization), a token-level masking rule that aligns updates with a finite-horizon policy-improvement bound via two coupled mechanisms. First, a position-weighted threshold imposes stricter limits at early positions whose effects persist longer, relaxing constraints for late-stage tokens. Second, a cumulative prefix budget tracks historical deviations, dynamically restricting further token-level deviation to prevent compounding errors along the prefix. Empirically, CPPO enhances training stability and significantly improves reasoning accuracy across various model scales.

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

Kolmogorov Regression for Robust Diffusion Policies

作者:

arXiv:2606.18186v1 Announce Type: cross Abstract: Finite-dimensional (FD) diffusion policies exhibit temporal drift owing to discretization artifacts that degrade long-horizon performance (when deployed on physical systems). We introduce a backward Kolmogorov equation that lifts diffusion policies to a Cameron-Martin space – a subset of the Hilbert space. Essentially, replacing stochastic score matching with a deterministic boundary-value PDE problem. Our core innovation thrives on Gaussian measure theory whereupon the diffusion noise covariance operator is realized from a colored noise distribution which prescribes a notion of regularity on samples from the model at inference time. We train the diffusion model with a derived precision-weighted Cameron- Martin loss and a Kolmogorov residual is introduced as a PDE diagnostic during inference. These substitutions yield (i) convergence guarantees where the bound's constants depend on the effective rank of the kernel rather than action dimension, (ii) improved trajectory regularity via spectral weighting, and (iii) a deterministic failure detector without reward signals. Validation across two application domains demonstrates substantial improvements: on the PushT manipulation benchmark, the Cameron-Martin loss achieves a 17% improvement in maximum episode reward (0.95 vs. 0.78 for MSE) and 67.6% reduction in inter-step drifts during inference via the introduced residual magnitude. Similarly, on a 6-station manufacturing line with constant work-in-process (CONWIP) flow control, we achieve 28.4% lower RMSE than classical LSTM baselines; a high starvation-event recall (1.0 in test cycles), and effective bottleneck identification (Precision@1 = 1.0 in test set, 13x signal-to-noise ratio). We then certify the dispatch policies with Hamilton-Jacobi reachability theory which reduces deadlock events by 96% compared to uncontrolled dispatch over 100 simulated runs (351 events prevented).

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

Steerable Cultural Preference Optimization of Reward Models

It is essential for large language model (LLM) technology to serve many different cultural sub-communities in a manner that is acceptable to each community. However, research on LLM alignment has so far predominantly focused on predicting a unified response preference of annotators from certain regions. This paper aims to advance the development of alignment models with a more global outlook, that are able to accurately represent the preferences of subcommunities and do not exhibit excessive bias towards any of them. We focus on the development of reward models for this purpose and present a novel reward model training algorithm (SCPO) that can incorporate diverse cultural preferences in a balanced manner. Our method results in performance increases of the minority reward model of up to 7 points over the baseline model across two datasets, PRISM and GlobalOpinionQA, and across 7 countries. SCPO is up to 280% more training data-efficient than full-data finetuning of reward models. In addition, we perform analysis of bias by separately evaluating on the preference of subcommunities and show that excessive bias is mitigated via our weighting method. Our code is available at https://github.com/minsik-ai/Steerable-Cultural-Preference

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

FineVLA: Fine-Grained Instruction Alignment for Steerable Vision-Language-Action Policies

arXiv:2605.27284v2 Announce Type: replace-cross Abstract: Vision-Language-Action (VLA) models are increasingly expected to not only complete robot tasks, but also follow human instructions about how those tasks should be executed. However, existing robot datasets usually pair trajectories with coarse goal-level language, leaving execution-critical details such as active arm, approach direction, and contact region unspecified. This limits steerable policy learning and robotic video understanding. We introduce FineVLA, an open framework for action-aligned fine-grained VLA supervision. The framework includes: (1) a data construction tool that unifies 972,247 trajectories across 85K tasks from 10 open-source robot datasets and builds FineVLA-Data, a human-verified dataset of 47,159 fine-grained trajectories; (2) a held-out benchmark with 500 videos, 11,631 atomic facts, and 1,030 VQA questions; (3) a robotics-specialized VLM annotator for scalable fine-grained annotation; and (4) a steerable VLA policy trained with controlled mixtures of fine-grained and raw goal-level instructions. Our experiments yield three findings. First, fine-grained supervision does not sacrifice goal-level success: FG-only improves over Raw-only by +1.4 to +8.1 success-rate points across settings. Second, fine-grained and raw instructions are complementary, following a consistent inverted-U trend peaking at FG:Raw = 1:2 to 1:1. The best mixed setting reaches 86.8%/82.5% in RoboTwin simulation and 62.7/100 in real-world dual-arm manipulation (vs. 49.9 Raw-only). Third, fine-grained supervision improves steerable control: the largest real-world gains appear on pose (+23), color (+18), and approach direction (+18)–factors where goal-level instructions provide no guidance. Overall, fine-grained language should augment goal-level instructions: specifying how to execute alongside what to achieve. Project page: https://finevla.xlang.ai/

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

20.
arXiv (CS.AI) 2026-06-17

Model Validation of Agentic AI Systems: A POMDP-Based Framework for Belief-State, Forecast, and Policy Validation

arXiv:2606.17383v1 Announce Type: cross Abstract: Agentic artificial intelligence systems introduce a new class of model risk. Unlike traditional predictive models, autonomous agents continuously acquire information, form beliefs regarding latent states of the environment, generate forecasts, select actions, and adapt their behavior over time. Existing validation methodologies focus primarily on predictive accuracy and therefore provide limited insight into the quality of the underlying decision process. This paper proposes a model validation framework for agentic AI based on Partially Observable Markov Decision Processes (POMDPs). The framework decomposes autonomous decision making into information, beliefs, forecasts, actions, and utility, allowing each component to be validated independently. Large language models (LLMs) are formalized as approximate Bayesian filtering operators, and a model-risk taxonomy is developed encompassing state-space, filtering, forecast, policy, utility-specification, and parameter risks. The model risk validation methodology is demonstrated through a portfolio-management case study in which an agent infers latent market regimes from market and macroeconomic information, generates belief-conditioned forecasts, and constructs portfolios using a Black–Litterman framework. Empirical validation combines performance analysis, belief calibration diagnostics, coverage tests, ablation studies, and parameter-sensitivity analysis. The results indicate that latent-state inference contributes independently to decision quality and that the principal conclusions remain robust across a broad range of parameter values. The principal contribution of the paper is a practical framework for extending established model risk management concepts to autonomous AI systems and providing a rigorous foundation for their validation, governance, and monitoring.

21.
arXiv (CS.LG) 2026-06-12

The Geometry of Phase Transitions in Generative Dynamics via Projection Caustics

arXiv:2606.13191v1 Announce Type: new Abstract: Continuous-state generative samplers, including diffusion and flow-matching models, evolve through continuous reverse-time dynamics, yet their samples often undergo abrupt qualitative changes: trajectories commit to modes, semantic alternatives collapse, and small perturbations in narrow time windows can produce large downstream effects. This paper develops a geometric account of such phase-transition-like behaviour. We view denoising as gradient descent on a free energy landscape and show that sharp transitions arise near projection caustics, where the nearest-point projection onto the data support ceases to be unique. Motivated by this perspective, we introduce the Critical Boundary Detector (CBD), as practical diagnostics for score-direction instability. Across toy models, standard diffusion models, and latent text-to-image diffusion models, CBD localises mode commitment, predicts intervention-sensitive windows, and supports targeted control in geometrically sensitive regions. Our results connect geometry of data and dynamics of diffusion generation.

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

EEG-FM-Bench: A Comprehensive Benchmark for the Systematic Evaluation and Diagnostic Analyses of EEG Foundation Models

arXiv:2508.17742v3 Announce Type: replace-cross Abstract: Electroencephalography foundation models (EEG-FMs) have advanced brain signal analysis, but the lack of standardized evaluation benchmarks impedes model comparison and scientific progress. Current evaluations rely on inconsistent protocols that render cross-model comparisons unreliable, while a lack of diagnostic analyses obscures the internal mechanisms driving transfer efficiency and scaling behaviors. To address this, we introduce EEG-FM-Bench, a unified system for the standardized evaluation of EEG-FMs. The benchmark integrates 14 datasets across 10 paradigms and incorporates diverse experimental settings, including multiple fine-tuning strategies, task organizations, and classifier configurations, supported by tools for gradient and representation analysis. Our experiments and analysis reveal several critical insights: (1) multi-task learning often acts as a useful regularizer that mitigates overfitting in data-scarce EEG contexts, although negative transfer can arise under specific task paradigms; (2) pre-training efficiency is currently limited by gradient conflicts between reconstruction objectives and downstream tasks; (3) under released checkpoints and a matched downstream protocol, model or data scale alone does not fully explain transfer performance, while objective alignment, adaptation compatibility, and EEG-specific design appear to be important factors. This benchmark enables fair comparison and reproducible analysis, providing a step toward fairer comparison and more interpretable analysis of EEG-FMs. Code is available at https://github.com/xw1216/EEG-FM-Bench.

23.
arXiv (CS.LG) 2026-06-17

Geometry-Preserving Encoder/Decoder in Latent Generative Models

arXiv:2501.09876v4 Announce Type: replace-cross Abstract: Generative modeling aims to generate new data samples that resemble a given dataset. When using diffusion models for this task, one of the main challenges is solving the problem in the input space, which tends to be very high-dimensional. To address this, recent approaches solve diffusion models in the latent space through an encoder that maps from the data space to a lower-dimensional latent space, improving training efficiency and achieving state-of-the-art results. The variational autoencoder (VAE) is the most commonly used encoder/decoder framework in this domain, known for its ability to learn latent representations and generate data samples. In this paper, we introduce a novel encoder/decoder framework with theoretical properties distinct from those of the VAE, specifically designed to preserve the geometric structure of the data distribution. We demonstrate the significant advantages of this geometry-preserving encoder in the training process of both the encoder and decoder. Additionally, we provide theoretical results proving convergence of the training process, including convergence guarantees for encoder training, and results showing faster convergence of decoder training when using the geometry-preserving encoder.

24.
arXiv (CS.CV) 2026-06-18

Hilbert-Geo: Solving Solid Geometric Problems by Neural-Symbolic Reasoning

Geometric problem solving, as a typical multimodal reasoning problem, has attracted much attention and made great progress recently, however most of works focus on plane geometry while usually fail in solid geometry due to 3D spatial diagrams and complex reasoning. To bridge this gap, we introduce Hilbert-Geo, the first unified formal language framework for solid geometry, including an extensive predicate library and a dedicated theorem bank. Based on this framework, we propose a Parse2Reason method containing two steps of first parsing then reasoning. In the parsing step, we utilize conditional description language (CDL), a formalized language composed of predicates specifically designed to construct geometric conditions, to represent both problem description (natural text) and solid diagrams (visual image). In the reasoning step, we leverage those formal CDL and the theorem bank to perform relational inference and algebraic computation, generating strictly correct, verifiable, and human-readable reasoning processes. Notably, our proposed Hilbert-Geo is also applicable to plane geometry. To advance geometric reasoning, we curate two expert-annotated dataset SolidFGeo2k and PlaneFGeo3k, which are furnished with geometric formal language annotations, solutions and answers. Extensive experiments show that our proposed method achieves the state-of-the-art (SOTA) performance 77.3% in SolidFGeo2k and 84.1% in MathVerse-Solid (one small subset in MathVerse dedicated to solid geometry), substantially outperforming leading MLLMs, such as Gemini-2.5-pro (54.2% on SolidFGeo2k) and GPT-5 (62.9% on MathVerse-Solid). In addition, our method achieves the SOTA accuracy 80.2% in PlaneFGeo3k, demonstrating the generality of the Hilbert-Geo in geometric reasoning. Our code and datasets are released at https://github.com/PremiLab-Math/Hilbert-Geo.