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01.
arXiv (quant-ph) 2026-06-19

Observation of alignment tensor effects in metastability-exchange collisions with highly polarized 3He ensembles

arXiv:2606.20330v1 Announce Type: new Abstract: Highly polarized 3He ensembles prepared by metastability-exchange optical pumping (MEOP) have been widely used in precision measurements and fundamental physics. Metastability-exchange (ME) collisions, serving as the basis of MEOP, are traditionally described in terms of atomic orientation, while the significant contributions of metastable alignment tensor at high polarization remain unexplored. In this work, we develop a linearized model under mean-field approximation to investigate alignment tensor effects in highly polarized 3He , which originate from the metastable F = 3/2 manifold and are revealed through ME-induced relaxation and frequency shift. By means of free-induction-decay (FID) measurements, a pronounced dependence on nuclear polarization is experimentally observed in the response of the ground-state-metastable hybrid 3He ensembles to the external magnetic field. Furthermore, after obtaining the characteristics of tensor-induced phenomena, we demonstrate good agreement between the experiment and the theory. This work advances the understanding of nuclear spin dynamics in highly polarized 3He using MEOP. It further provides applications in systematic error correction of high-accuracy magnetometry, as well as in optimal protocol for the generation of nuclear spin-squeezed states.

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

Planning under Distribution Shifts with Causal POMDPs

arXiv:2602.23545v2 Announce Type: replace Abstract: In the real world, planning is often challenged by distribution shifts. As such, a model of the environment obtained under one set of conditions may no longer remain valid as the distribution of states or the environment dynamics change, which in turn causes previously learned strategies to fail. In this work, we propose a theoretical framework for planning under partial observability using Partially Observable Markov Decision Processes (POMDPs) formulated using causal knowledge. By representing shifts in the environment as interventions on this causal POMDP, the framework enables evaluating plans under hypothesized changes and actively identifying which components of the environment have been altered. We show how to maintain and update a belief over both the latent state and the underlying domain, and we prove that the value function remains piecewise linear and convex (PWLC) in this augmented belief space. Preservation of PWLC under distribution shifts has the advantage of maintaining the tractability of planning via $\alpha$-vector-based POMDP methods.

03.
arXiv (CS.LG) 2026-06-19

Quantum-classical physics-informed Kolmogorov-Arnold networks for PDEs

arXiv:2606.20326v1 Announce Type: new Abstract: We develop QCPIKAN, the first quantum-classical physics-informed Kolmogorov-Arnold network designed to solve partial differential equations (PDEs). Built upon Chebyshev-polynomial KAN layers and parameterized quantum circuits, this hybrid framework embeds physical constraints into the training loss to enforce physical consistency. Our theoretical investigations grounded in approximation theory prove that this design accelerates high-frequency error convergence to an exponential rate and effectively mitigates numerical dispersion. We validate the framework across three typical seepage scenarios in porous media, including single-phase flow, component transport and two-phase flow. Compared with existing quantum-classical physics-informed neural networks, QCPIKAN achieves superior performance in global prediction accuracy, local error control, dynamic evolution tracking and displacement front localization. This work provides a robust and efficient alternative for solving complex PDEs.

04.
arXiv (CS.AI) 2026-06-11

Implicit Neural Representations of Individual Behavior

arXiv:2606.12200v1 Announce Type: cross Abstract: We study policy representation learning from unlabeled multi-policy behavioral data. Each episode is generated by a fixed policy, but policy labels are unavailable. This setting appears in robotics play, demonstrations, games, racing, and other datasets where heterogeneous behaviors are mixed without annotations. We introduce Behavioral INR, a self-supervised generative model that adapts implicit neural representations (INRs) from vision to behavior. Instead of mapping coordinates to RGB values, Behavioral INR represents a policy as a state-action function mapping states to subsequent actions. An episode-level latent modulates this function through FiLM layers, yielding a generative prior over policies and allowing policy identity to be inferred without supervision. Because INRs treat each datapoint as samples from an underlying function, the same model naturally accommodates variable episode lengths and different sampling granularities, as in vision INRs with different image resolutions. We also define policy-level out-of-distribution (OOD) shifts along state-distribution and action-distribution axes, which arise when policies overlap in states or actions but are not captured by standard behavioral OOD settings based only on new agents or environments. We evaluate on synthetic Gaussian random field data, MuJoCo demonstrations with controlled OOD splits, and real-world chess, Formula 1 racing, robotics, and Seek-Avoid datasets. Behavioral INR most consistently improves policy identifiability in the hardest continuous state-action settings, especially when longer episodes, more policies, and OOD splits reduce the usefulness of marginal shortcuts; amortized history encoders remain competitive when policy identity can be recovered from symbolic repetition or low-dimensional action statistics. We release code and checkpoints.

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

From Agent Traces to Trust: A Survey of Evidence Tracing and Execution Provenance in LLM Agents

arXiv:2606.04990v2 Announce Type: replace-cross Abstract: Large language model (LLM)-based agents are evolving from passive text generators into autonomous systems capable of planning, tool use, retrieval, memory access, environmental interaction, and multi-agent collaboration. These capabilities expand agent autonomy, but also make agent behavior harder to verify, debug, and audit. Final-answer accuracy alone cannot explain how an output was produced, which evidence supported each claim, whether tool calls were justified, how memory influenced later decisions, or where failures originated. This survey examines evidence tracing and execution provenance as foundations for process-level accountability in trustworthy LLM agents. We define execution provenance as the typed graph of an agent execution and evidence tracing as its projection onto evidence-support relations. This perspective connects retrieval grounding, claim support, tool-use safety, memory lineage, observability, debugging, audit, and recovery within a unified framework. We introduce a taxonomy covering trace sources, evidence and execution units, provenance relations, tracing granularity and timing, representation forms, and trust functions. We then review key methodological directions, including provenance representation, evidence attribution, tool-use provenance, runtime guardrails, provenance-bearing memory, observability, and failure diagnosis. Finally, we discuss benchmarks, datasets, metrics, and open challenges for building provenance-aware, auditable, and recoverable agent systems.

06.
medRxiv (Medicine) 2026-06-23

Changes in hierarchical brain dynamics of rumination following mindfulness-based cognitive therapy for depression

Major depressive disorder (MDD) is a leading cause of disability worldwide with risk of onset and recurrence linked to depressive ruminative thought patterns. Mindfulness-based cognitive therapy (MBCT) is an evidence-based treatment for depression that targets the ability to recognise, decenter, and disengage from ruminative thought patterns. Elucidating how MBCT impacts hierarchical brain organisation may be key to understanding the processes by which MBCT can modulate ruminative tendencies. In a randomised controlled functional magnetic resonance imaging (fMRI) trial on individuals with MDD (N=80) before and after MBCT in addition to treatment as usual (TAU), we investigated changes in hierarchical brain organisation during resting-state and rumination. We built whole-brain models to obtain generative connectivity (GEC) matrices per patient and quantified brain hierarchy by measuring the global directedness and regional trophic levels in each GEC, in which greater directedness reflects more directional information flow and less recurrence. Global directedness in MBCT+TAU compared to TAU increased during rumination, with no changes during resting-state. Furthermore, increased regional breadth of hierarchy during rumination was related to improvements in clinical and behavioural outcomes following MBCT+TAU. Increased brain hierarchy during rumination following mindfulness training may be consistent with a shift away from self-reinforcing negative mental loops towards more differentiated and less coupled cognitive and bodily cycles, supporting MBCT's ability to interrupt ruminative processes. Hierarchical brain dynamics may hold promise as a treatment-sensitive marker and a potential mechanism of therapeutic change in MBCT for depression.

07.
arXiv (CS.AI) 2026-06-24

Can Language Model Agents be Helpful Circuit Explainers in Mechanistic Interpretability?

arXiv:2606.24026v1 Announce Type: new Abstract: Mechanistic interpretability has made substantial progress in automatically localizing circuits, but explaining what localized components do remains labor-intensive and difficult to standardize. In this work, we study whether language model (LM) agents can assist with this explanation problem once a circuit has already been identified. We introduce AgenticInterpBench, a benchmark for circuit explanation built from 84 semi-synthetic transformer circuits with 163 component-level annotations. We propose HyVE (Hypothesize, Validate, Explain), an agentic explainer that analyzes each component through an iterative loop of observation, hypothesis generation, and causal validation, eventually producing a component-level explanation and a circuit-level task description. Across four LM backbones, HyVE recovers useful component- and task-level explanations, but no backbone is uniformly best. Our analysis shows that strong backbones usually form observation-grounded hypotheses, while failures more often arise later in the validation loop, through incomplete validation plans, code execution errors, or unresolved hypotheses. A case study on an arithmetic circuit in Llama-3-8B shows that the same formulation can extend beyond semi-synthetic benchmarks to naturally trained models. Overall, LM agents are promising circuit explainers, but reliable validation remains the key obstacle.

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

Generalized Schrödinger Bridge on Graphs

arXiv:2602.04675v2 Announce Type: replace Abstract: Transportation on graphs is a fundamental challenge across many domains, where decisions must respect topological and operational constraints. Despite the need for actionable policies, existing graph-transport methods lack this expressivity. They rely on restrictive assumptions, fail to generalize across sparse topologies, and scale poorly with graph size and time horizon. To address these issues, we introduce Generalized Schrödinger Bridge on Graphs (GSBoG), a novel scalable data-driven framework for learning executable controlled continuous-time Markov chain (CTMC) policies on arbitrary graphs under state cost augmented dynamics. Notably, GSBoG learns trajectory-level policies, avoiding dense global solvers and thereby enhancing scalability. This is achieved via a likelihood optimization approach, satisfying the endpoint marginals, while simultaneously optimizing intermediate behavior under state-dependent running costs. Extensive experimentation on challenging real-world graph topologies shows that GSBoG reliably learns accurate, topology-respecting policies while optimizing application-specific intermediate state costs, highlighting its broad applicability and paving new avenues for cost-aware dynamical transport on general graphs.

09.
arXiv (CS.LG) 2026-06-16

Whole-Brain Connectomic Graph Model Enables Whole-Body Locomotion Control in Fruit Fly

arXiv:2602.17997v3 Announce Type: replace Abstract: Animals perform coordinated whole-body movements under the control of neural systems shaped by brain-wide connectivity. The mapping of the whole-brain neural connections, or the connectomes, provides a natural graph for modeling sensorimotor information flow, yet its potential as a neural controller for embodied agents remains largely unexplored. Here, we introduce the Fly-connectomic Graph Model, which directly instantiates the whole-brain connectome of an adult Drosophila as a graph-structured neural controller for movements of a simulated biomechanical fruit fly via deep reinforcement learning. We achieve stable performance across diverse locomotion tasks, as well as better sample efficiency compared to both graph and non-graph baselines. Our results demonstrate a biologically informed way towards effective control policy design by translating whole-brain wiring principles into actionable architectural priors, while also improving the interpretability through dynamic information flow. This work also highlights the potential to bridge neuromechanics with embodied intelligence by providing a computational platform for investigating the sensorimotor transformation underlying animal behavior and a paradigm to advance the development of more nature-aligned intelligent systems.

10.
arXiv (CS.LG) 2026-06-19

Fisher-Geometric Sharpness and the Implicit Bias of SGD toward Flat Minima

arXiv:2606.20469v1 Announce Type: new Abstract: A widely held intuition in deep learning is that stochastic gradient descent (SGD) implicitly favors flat minima and that flat minima generalize better, but standard Euclidean measures of flatness such as the trace or maximum eigenvalue of the loss Hessian are not invariant under reparametrizations that preserve the network function, which undermines the theoretical foundations of this narrative. In this study we resolve this issue by grounding flatness in the Riemannian geometry of the statistical manifold induced by the Fisher Information Matrix (FIM). We define Riemannian sharpness mathematically and prove that it is invariant under smooth, function-preserving reparametrizations, which directly addresses the critique of Dinh et al. in the paper ``Sharp minima can generalize for deep nets''.We note that this invariance is a property of the true FIM; the diagonal empirical estimator used in practice (and in all experiments below) inherits invariance only approximately, and exact invariance under arbitrary reparametrizations would require structured estimators such as K-FAC. We formalize the gradient noise of mini-batch SGD as having a covariance structure proportional to the FIM, derive the stationary distribution of the resulting stochastic differential equation, and then show that the probability mass is exponentially concentrated at Riemannian-flat minima. A PAC-Bayes generalization bound controlled explicitly by SR formally links this geometric bias to test performance. Our experiments on MNIST and CIFAR-10 confirm that SR reliably tracks generalization in ways that Euclidean sharpness does not, and that its scaling with $\eta/B$ matches the theoretical predictions. Together these results provide a rigorous, reparametrization-invariant account of why flat minima generalize.

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

Chroma-gated, differentiable OKLCH interpolation: Continuous Oklab fallback for color-cast reduction

OKLCH – the cylindrical (lightness, chroma, hue) form of Ottosson's Oklab color space – is the interpolation space recommended by CSS Color 4 for gradients and color-mix(), and it is now broadly deployed. Its polar parameterization, however, casts color near the neutral axis in two ways: (1) an inter-hue detour between two chromatic endpoints that sweeps through an unintended hue (blue to yellow visibly passing through green), and (2) an off-line bow when one endpoint is achromatic. Existing remedies are uniformly two-valued – a threshold switch that fires only at an achromatic endpoint – so they address only (2); on chromatic pairs every one of them reduces to raw OKLCH, leaving the (1) inter-hue cast untreated. We introduce Continuous Oklab fallback (COFb), a one-parameter, differentiable chroma gate $w(C)=C^n/(C^n+\sigma^n)$ that continuously blends the OKLCH path toward the linear Oklab path as chroma falls. A single gate reduces the (1) cast that the two-valued family leaves untreated and unifies the handling of (1) and (2) without any endpoint test. We characterize a cast-hue trade-off frontier, adopt a default ($n=1$, the rational Michaelis-Menten form; $\sigma\approx0.19$ for a typical sRGB palette, from a normalization-independent cast-half criterion), and verify the gate's properties symbolically. At the default, COFb halves the inter-hue path detour (mean lateral deviation -49.5%, chroma-weighted hue excursion -35.5%). We also state the method's limits: on (2) alone the two-valued switch remains better, and like any Cartesian blend COFb does not preserve chroma. In deployment, COFb runs entirely in plain Oklab (a,b) to sRGB, so it serves as a fallback that delivers the same cast-reduced gradients where modern CSS color interpolation (color-mix(in oklch) and the like) is unavailable – older engines, image and video pipelines, or GPU shaders.

12.
bioRxiv (Bioinfo) 2026-06-19

ContinuumCellAgent: A Framework-Guided Agent for Long-Horizon Scientific Research

AI-scientist systems are beginning to automate parts of scientific research. We present ContinuumCellAgent, an autonomous agent that executes literature review, hypothesis formation, computational experimentation, manuscript drafting, and adversarial peer review as a single unattended run. Existing AI scientist systems remain difficult to diagnose because they lack modularity, systematic prompt grounding, and observability into long-running behavior. ContinuumCellAgent addresses these gaps with a modular supernode architecture for stage-wise backend swapping, protocols grounded in curated research-method checklists that also define reviewer rubrics, and a diagnostics layer that records file-based artifacts, message traces, and state transitions. We evaluate the system on open-domain QA benchmarks and biomedical/longevity case studies, showing that it can produce checkable research artifacts while exposing pipeline dynamics for rigorous AI co-scientist research.

13.
arXiv (CS.CL) 2026-06-16

Virtual Speech Therapist: A Clinician-in-the-Loop AI Speech Therapy Agent for Personalized and Supervised Therapy

This paper develops Virtual Speech Therapist (VST), an intelligent agent-based platform that streamlines stuttering assessment and delivers customized therapy planning through automated and adaptive AI-driven workflows. VST integrates state-of-the-art deep learning-based stuttering classification, and multi-agent large language model (LLM) reasoning to support evidence-based clinical decision-making. The VST begins with the acquisition and feature extraction of patient speech samples, followed by robust classification of stuttering types. Building on these outputs, VST initiates an agentic reasoning process in which specialized LLM agents autonomously generate, critique, and iteratively refine individualized therapy plans. A dedicated critic agent evaluates all generated therapy plans to ensure clinical safety, methodological soundness, and alignment with peer-reviewed evidence and established professional guidelines. The resulting output is a comprehensive, patient-specific therapy draft intended for clinician review. Incorporating clinician feedback, the system then produces a finalized therapy plan suitable for patient delivery, thereby maintaining a clinician-in-the-loop paradigm. Experimental evaluation by expert speech therapists confirms that VST consistently generates high-quality, evidence-based therapy recommendations. These findings demonstrate the system's potential to augment clinical workflows, reduce clinician burden, and improve therapeutic outcomes for individuals with speech impairments. An interactive user interface for the proposed system is available online at: https://vocametrix.com/ai/stuttering-therapy-planning-agent , facilitating real-time stuttering assessment and personalized therapy planning.

14.
arXiv (CS.LG) 2026-06-12

Clipping Makes Distributed and Federated Asynchronous SGD Robust to Stragglers

arXiv:2606.13287v1 Announce Type: new Abstract: In modern machine learning, parallelization of training is an important strategy for increasing scale. Asynchronous stochastic gradient descent (ASGD), which maximizes the utilization of available hardware by avoiding waiting for slow workers. However, with constant step sizes, the convergence of ASGD is nonetheless affected negatively by slow workers due to large delays in updates. At the same time, it has been empirically observed in asynchronous training of deep learning models that gradient clipping "stabilizes" training. In this work, we provide a theoretical justification for this behavior, as we show that clipping removes the dependence of the maximum delay in the oracle complexity. We employ a sub-Weibull model of gradient noise which generalizes sub-Gaussian and sub-exponential distributions to more heavy-tailed distributions, motivated by empirical observations in deep learning. We show convergence in expectation, and the first time in asynchronous optimization, convergence with high probability.

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

Learning a Sampling-Free Variational DNN Plugin from Tiny Training Sets to Refine OOD Segmentation With Uncertainty Estimation

Deep neural networks (DNNs) frequently fail to generalize to out-of-distribution (OOD) medical images because of variations in scanners and acquisition protocols. Retraining DNN models to address these distribution shifts is often impractical due to the high cost of acquiring and annotating new medical datasets. To address this, we introduce VarDeepPCA, a novel lightweight variational DNN framework designed to restore/refine degraded segmentation maps by leveraging intrinsic geometric priors. Unlike existing approaches that require target-domain data or extensive pre-training, our VarDeepPCA explicitly learns a distribution of valid anatomical geometries using only small in-distribution (ID) datasets. Theoretically, our novel variational learning framework leverages a reinterpretation of the softmax mapping to implicitly perform exact distribution modeling, thereby enabling computationally efficient, sampling-free learning and inference. This also enables VarDeepPCA to provide uncertainty estimates associated with its restored segmentation maps. We empirically validate our framework across 4 distinct clinical applications, using 14 publicly available datasets, involving segmentation of the myocardium, neuroretinal rim, prostate, and fetal head. Comparisons against 15 existing methods demonstrate that VarDeepPCA consistently restores segmentation maps produced by the existing methods on OOD data to (i) significantly improve anatomical plausibility of geometries and clinical utility of the segmentations, and (ii) significantly reduce errors, without needing any more training data than that used by existing methods.

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

Blockwise Policy-Drift Gating for On-Policy Distillation

On-policy distillation (OPD) trains a student policy using teacher signals computed on trajectories sampled by the student itself. Recent work shows that sampled-token OPD can be fragile on long-horizon reasoning tasks and that local teacher-support matching is a simple and effective repair. This paper introduces blockwise policy-drift gating, a lightweight student-only old-current drift controller for OPD under rollout reuse. The method computes log-probability shifts between the behavior student and the current student on the sampled token path, aggregates these shifts over fixed blocks or spans, and uses the resulting detached, mean-normalized gates to reweight OPD position losses. It does not change teacher targets, teacher top-K supports, or the rollout policy. In a six-variant Qwen3 math reasoning benchmark with a uniform 200-step training budget for all trained variants, we use pass@8 as the primary problem-level solve-rate metric. Fixed 64-token block gating improves sampled-token OPD mean pass@8 from 0.4978 to 0.5160 across AIME24, AIME25, MATH500, and AMC23. On Teacher-TopK/LSM, Block64 gives the best four-benchmark mean pass@8 among trained students. The results identify local old-current policy drift as a practical control signal for reused OPD rollouts and motivate block-level gating as a simple default for improving solve-rate robustness.

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

Conformal Risk-Averse Decision Making with Action Conditional Guarantee

arXiv:2606.05551v2 Announce Type: replace-cross Abstract: Reliable decision making pipelines powered by machine learning models require uncertainty quantification (UQ) methods that come with explicit safety guarantees. Conformal prediction provides such UQ by wrapping ML predictions into prediction sets, and recent work by Kiyani et al. (2025b) established that these sets can be translated into optimal risk-averse decision policies – yet only inheriting marginal safety guarantees. We generalize and strengthen their results by (i) introducing action-conditional conformal prediction, which yields safety guarantees conditioned explicitly on each action taken by the decision maker, (ii) showing that action-conditional prediction sets serve as a proxy for the feasible decision space for risk-averse decision makers aiming to optimize action-conditional value-at-risk, and (iii) proposing a principled finite-sample algorithm based on pinball-loss minimization, connecting the framework of Gibbs et al. (2025) to action-conditional guarantees. Experiments on two real-world datasets confirm that our approach significantly improves action-conditional performance over conformal baselines.

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

PolyFlow: Safe and Efficient Polytope-Constrained Flow Matching with Constraint Embedding and Projection-free Update

arXiv:2606.13400v1 Announce Type: cross Abstract: While flow-based generative models have demonstrated strong performance across a wide range of domains, deploying them in safety-critical physical systems remains challenging due to strict constraint requirements. Existing approaches typically enforce safety through post-hoc corrections, which incur substantial computational overhead and may distort the learned distribution. We propose PolyFlow, a polytope-constrained flow matching framework that embeds constraints directly into the model and flow dynamics. PolyFlow introduces a discrete-time flow formulation and a projection-free architecture, which eliminate the discretization error and guarantee strict satisfaction of arbitrary polyhedral constraints, without the need for expensive iterative solvers. Experimental results show that PolyFlow achieves zero constraint violation while maintaining high distributional fidelity across a range of planning and control tasks. Compared to state-of-the-art constrained generation baselines, PolyFlow significantly reduces inference latency and demonstrates a favorable trade-off between safety, efficiency, and generative quality. Code is available on https://github.com/MJianM/PolyFlow.

20.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

21.
arXiv (CS.AI) 2026-06-17

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)

22.
arXiv (CS.AI) 2026-06-12

TerraBench: Can Agents Reason Over Heterogeneous Earth-System Data?

arXiv:2606.13148v1 Announce Type: new Abstract: Climate and environmental decision-making increasingly requires reasoning across heterogeneous inputs, including gridded physical data, satellite imagery, geospatial context, and simulator outputs. Weather and climate foundation models can forecast well, but do not reason interactively in language, while large language models (LLMs) reason in language but cannot operate directly on high-dimensional Earth-system data. As a result, real scientific workflows in Earth-science remain underserved. We introduce TerraBench, a benchmark for grounded Earth-science reasoning, built on TerraAgent, a ReAct-style executable framework that interleaves reasoning, tool calls, and observations to couple LLM planning with scientific tools for environmental retrieval, geospatial processing, simulation, and artifact-backed computation. TerraBench unifies analysis of Earth observation imagery, gridded data, GIS reasoning and simulation in a single executable interface, whereas prior benchmarks isolate these capabilities into narrow individual tasks. It is also the first in this space to pair process-level tool-use metrics with tolerance-aware numeric scoring. The benchmark comprises 403 extensive agentic tasks across three tracks (Fundamentals, Simulator-Grounded, and Document-Grounded Verification) and eight application domains with 24,500 verified execution steps. These results indicate that reliable Earth-science agents must go beyond tool access to coordinate heterogeneous workflows, parameterize tools precisely, and preserve artifact provenance.

23.
arXiv (CS.AI) 2026-06-24

More Skills, Worse Agents? Skill Shadowing Degrades Performance When Expanding Skill Libraries

arXiv:2605.24050v2 Announce Type: replace-cross Abstract: Skill libraries allow LLM agents to load task-specific instructions on demand, letting non-expert users solve domain-specific tasks through natural language without knowing which skills exist or how they work. However, performance degrades as libraries grow – by up to 21\% when scaling from a small set of helpful skills to a 202-skill library. In this work, we formulate this performance degradation as the pass rate drop between loading a library of known-helpful skills and the full library. Moreover, we propose to decompose the pass rate drop by conditioning on the skill(s) invocation – which skills the agent selects during a trajectory – into two effects: skill shadowing, where the agent selects wrong skills more often as the library expands, and context overhead, where the enlarged context degrades execution even when selection is correct. We derive upper bounds on both effects to characterize their magnitudes of impacts to the pass rate drop. Our empirical estimates of the effects and their upper bounds both show that the skill shadowing effect grows with library size and significantly contributes to the performance degradation, whereas the context overhead effect remains small and indistinguishable from zero. This observed asymmetry establishes that the skill selection failure, not the enlarged context, is the primary bottleneck when expanding the skill libraries.

24.
arXiv (quant-ph) 2026-06-19

Optimal multi-spectral squeezing via deterministic 2D-phase optimization

arXiv:2606.20192v1 Announce Type: new Abstract: Optimization routines are ubiquitous in quantum information technologies and essential to reach the resource levels required by quantum protocols. Specifically, multi-spectral squeezing for use in such protocols requires that losses be kept minimal at every stage, including coherent detection, which is performed by interfering the signal with a classical local-oscillator beam. This in turn requires control over all optical degrees of freedom of the beam in order to optimize the detection. The most general framework for this optimization relies on agnostic, off-the-shelf machine-learning techniques. Here we take the opposite approach: by focusing on a physical description of the specific optical process, we develop a deterministic sequential algorithm that provably reaches the global maximum of the visibility in a pixel basis and scales linearly with the number of pixels, thereby offering an efficient and theoretically grounded alternative to black-box optimization. In our waveguide-based setup, the optimized mask increases the visibility from 76% to 84%, corresponding to a 20% gain in mode-matching efficiency. Multi-spectral squeezing measurements confirm that this improvement translates directly into quantum readout: for the most squeezed spectral mode, the squeezing increases from $-2.08$ dB to $-2.64$ dB, consistent with the inferred efficiency gain. These results establish deterministic spatial phase shaping as an effective, interpretable route to enhanced multimode squeezing in waveguide platforms.

25.
arXiv (CS.CL) 2026-06-17

Priors Persist Through Suppression: A Stroop Paradigm for Lexical Override

作者:

Glossaries, technical specifications, and system prompts routinely ask language models to use familiar words in unfamiliar ways. When this works, the local rule does not install the new meaning on top of the old one; the pretrained prior keeps operating underneath, and its strength still shows through. We test this with a Stroop-style paradigm: a remapping rule (doctor means forest) pitted against the query word's lexical-prior distractor (hospital), with matched neutral controls. Across 11 open-weight models spanning four families and 1B-9B parameters, lexical-prior strength predicts interference even after item-level controls for answer prior, frequency, tokenization, and prompt wording. Activation patching on five aligned models locates a source-position triplet (definition subject, definition target, query word) that nearly fully recovers the conflict effect (aggregate $R \in [0.92, 1.06]$); a definition-target swap shows the triplet performs binding rather than identity matching. Dissociation experiments isolate target preservation as the binding-specific signature: distractor suppression occurs under matched, swap, and item-mismatched conditions alike, whereas target logit collapse occurs only when the definition-target position is corrupted. Behavior and mechanism converge on the same channel: the prior's strength both predicts which overrides fail and marks where the causal repair lands.