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01.
arXiv (CS.AI) 2026-06-18

Conflict-Aware Retriever Editing for Knowledge Injection Attacks on LLM-Based RAG Systems

arXiv:2606.18310v1 Announce Type: cross Abstract: Injecting malicious knowledge into retrieval-augmented generation (RAG) systems can manipulate retrieved evidence and mislead downstream generation, posing a serious security threat for AI applications. Existing RAG injection attacks mainly rely on manipulating external knowledge bases, such as crafting malicious corpus. However, the synthetic text crafted by such data-centric methods could be detectable, leading to the failure of attacks. Beyond corpus manipulation, open-source retrievers are increasingly exposing RAG systems to model-centric attacks. In this paper, we propose conflict-aware retriever editing, i.e., CAREATTACK, a model-centric retriever attack framework for malicious knowledge injection in RAG. Specifically, CAREATTACK consists two stages of conflict-aware retriever editing and attack-preserving anchor repair. Conflict-aware retriever editing adapts efficient closed-form parameter editing to the dense retrieval model, promoting malicious knowledge above benign competing passages and resolving potential parameter conflicts through graph-based conflict detection and parameter editing projection. Then, attack-preserving anchor repair performs lightweight calibration on the edited retriever to further eliminate the impact on non-target prompts while preserving the attack effectiveness for target prompts. We instantiate CAREATTACK on Qwen3-Embedding-0.6B and BGE-M3, and conduct evaluation on three benchmark datasets. Experimental results demonstrate our method substantially promote malicious passages into the retrieved knowledge of RAG systems and can perform attacks for batches of target prompts and passages, given the access of retrieval model parameters. Since most RAG systems are built upon open-source retrieval models, this work reveals a practical attack surface in RAG systems. Codes are public accessible at https://anonymous.4open.science/r/CareAttack-3F1C.

02.
arXiv (CS.CL) 2026-06-17

Olmo Hybrid: From Theory to Practice and Back

Recent work has demonstrated the potential of non-transformer language models, especially linear recurrent neural networks (RNNs) and hybrid models that mix recurrence and attention. Yet there is no consensus on whether the potential benefits of these new architectures justify the risk and effort of scaling them up. To address this, we provide evidence for the advantages of hybrid models over pure transformers on several fronts. First, theoretically, we show that hybrid models do not merely inherit the expressivity of transformers and linear RNNs, but can express tasks beyond both, such as code execution. Putting this theory to practice, we train Olmo Hybrid, a 7B-parameter model largely comparable to Olmo 3 7B but with the sliding window layers replaced by Gated DeltaNet layers. We show that Olmo Hybrid outperforms Olmo 3 across standard pretraining and mid-training evaluations, demonstrating the benefit of hybrid models in a controlled, large-scale setting. We find that the hybrid model scales significantly more efficiently than the transformer, explaining its higher performance. However, its unclear why greater expressivity on specific formal problems should result in better scaling or superior performance on downstream tasks unrelated to those problems. To explain this apparent gap, we return to theory and argue why increased expressivity should translate to better scaling efficiency, completing the loop. Overall, our results suggest that hybrid models mixing attention and recurrent layers are a powerful extension to the language modeling paradigm: not merely to reduce memory during inference, but as a fundamental way to obtain more expressive models that scale better during pretraining.

03.
arXiv (CS.AI) 2026-06-15

When and How Severely: Scenario-Specific Safety Envelopes for Driving VLAs

arXiv:2606.14238v1 Announce Type: cross Abstract: Safety certification of Vision-Language-Action (VLA) driving planners under ISO 21448 (SOTIF) rests on an Operational Design Domain (ODD) specification that answers two complementary questions: when does the planner start to fail, and how severely does it fail once it does? We evaluate Alpamayo R1, a 10B-parameter open-weight driving VLA, on 15,968 (clip, attack) pairs. We find a conservative-aggregate gap: an aggregate safe threshold of $\sigma \leq 50$ under a 15% average displacement error (ADE) budget masks well-sampled scenarios that tolerate the top of the tested grid ($\sigma = 70$). A Gaussian Mixture Model (GMM) on the changed-explanation subset identifies six discrete severity bands (BIC-optimal $k{=}6$), so two perturbation conditions with the same mean error can differ materially in their share of high-severity (C4/C5) failures. Joining the two analyses on the same corpus surfaces a finding neither yields in isolation: the scenarios with the loosest noise thresholds are not those with the lowest high-severity rate: STOP_SIGNAL concentrates roughly $4\times$ the C4/C5 share of LANE_KEEPING despite tolerating a larger $\sigma$. A deployable SOTIF ODD specification for driving VLAs therefore requires a two-dimensional safety envelope, not a single aggregate value per hazard.

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

Experimental quantum state learning with pairs of photons

arXiv:2606.16932v1 Announce Type: new Abstract: Tomography allows one to estimate the density matrix describing the state an ensemble of quantum systems are prepared in (for example, polarization tomography determines the polarization state of a beam of identically prepared photons). In general, it is not possible to uniquely decompose the density matrix into its pure state components. Agarwal et al. proposed a protocol which, for a mixture composed of any two pure states of a qubit (with arbitrary probabilities), allows an observer to infer not only the density matrix but the identity of those specific pure states and their weights - the additional requirement being that the qubits arrive in pairs, where both qubits in each pair are in the same state. We experimentally demonstrate this learning-from-pairs concept using photons in the polarization degree of freedom. We use tomography to measure a sequence of single photons and make use of their time-of-arrival information to 'pair up' the photons after the measurement. From here we are able to infer the photons' polarization states and their respective probabilities, and we demonstrate this for various different choices of polarization states and ratios. Finally, we investigate our ability to discriminate between two equal mixtures of distinct pairs of orthogonal polarization states. We find that on the order of approx. 10e4 photons is typically enough to achieve tomography fidelities of approximately 0.9999. This is sufficient to discriminate between two different preparations of the same mixed state, differing by angles of less than 5 degrees between the pure states used in the two preparations.

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

FlowFake: Liquid Networks for Audio Deepfake Detection

arXiv:2606.19579v1 Announce Type: cross Abstract: Audio deepfakes generated by neural text-to-speech and voice-cloning systems threaten speaker verification and public discourse at scale. The core challenge is cross-dataset generalization: detectors trained on one synthesis pipeline collapse on unseen forgeries. We argue that this failure is primarily because of structural synthetic speech artifacts which are multi-timescale trajectory anomalies. Though every existing detector aggregates a fixed-window frame statistics, this misaligns the architecture with the signal. We propose FlowFake, a Liquid Time-Constant (LTC) architecture whose hidden state evolves via a learned ODE, with per-neuron adaptive time constants simultaneously resolving spectral (10ms) and prosodic (2s) cues. At only 34K parameters FlowFake achieves formal BIBO stability and O(dt^4) integration error. On a four-dataset cross domain benchmark (ASVspoof2019-LA, FakeOrReal, InTheWild, MLAAD), FlowFake reaches 75.29% on ASVspoof2019 trained only on FakeOrReal and 79.97% trained only on MLAAD. It outperforms RawGAT-ST and Whisper-DF on every evaluated pair and matching SSL Wav2vec2 (300x larger) at 0.01% of its parameter count. The source code is available on : https://github.com/GhostRider2023/FlowFake

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

Quantifying and detecting quantum-state texture

arXiv:2604.07257v2 Announce Type: replace Abstract: Quantum-state texture is a recently proposed quantum resource that characterizes the inhomogeneity of a quantum state's matrix element distribution in the computational basis, enriching our understanding of quantum state structure. To expand its quantification toolkit and establish detection methods, in this article, we investigate the resource theory of texture from both quantitative and detection perspectives. First, we construct a texture measure $\mathcal{T}^{GR}_{\alpha,z}(\rho)$ based on the $\alpha$-$z$ Rényi relative entropy and present some of its inherent properties. Second, we analyze the mathematical relationships between several existing texture measures, revealing connections among different quantifiers. Finally, drawing on the witness concept from other resource theories, we systematically introduce texture witnesses into the texture theory and provide examples of texture witnesses with special properties.

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

NEXUS: Neural Energy Fields for Physically Consistent Contact-Rich 3D Object Dynamics

Physics-grounded video generation requires controllable 3D object dynamics that remain physically consistent under contact, deformation, and external forcing. Existing trajectory-based methods often model isolated physical effects, making it difficult to compose conservative and non-conservative dynamics in contact-rich 3D scenes. We present NEXUS, a neural energy-field framework for contact-rich 3D object dynamics. NEXUS represents each object as a structural graph and constructs dynamic object-object and object-environment contact graphs. Inspired by Hamiltonian Neural Networks, NEXUS formulates motion through scalar energy and dissipation terms rather than directly predicting states or accelerations. Conservative effects, including gravity and elastic deformation, are composed as additive energy terms, while non-conservative effects such as damping and impact-induced energy loss are modeled with learned Rayleigh-style dissipation. Forces are derived by differentiating the energy and dissipation functions and rolled out with a multi-substep semi-implicit integrator. Across controlled trajectory benchmarks, NEXUS improves long-horizon accuracy over representative learned and physics-structured dynamics baselines under varying mechanical properties and physical-effect compositions. We further show that NEXUS trajectories provide effective guidance for contact-rich video generation, improving physical plausibility while maintaining competitive visual quality.

08.
arXiv (CS.LG) 2026-06-17

AoiZora: Topology-Aware Auto-Parallel Optimization for Inference of Diffusion Transformers

arXiv:2606.17566v1 Announce Type: cross Abstract: Video diffusion has quickly grown into a key generative serving workload, yet producing each clip demands many denoising iterations over large spatio-temporal latents, which puts low-latency inference out of reach on a single device. A denoising step is therefore typically distributed across multiple accelerators, and TPU sub-slices have become an attractive and practical fabric for doing so. Current auto-parallel systems, however, search almost exclusively over logical device meshes and disregard how a chosen sharding is actually laid out on the physical TPU interconnect – an oversight that leaves large, topology-dependent performance on the table. We address this gap with AoiZora, a compiler-mediated topology planner built for low-latency video diffusion inference on TPU sub-slices. Its guiding principle is to reconnect logical sharding with physical placement by drawing on different points in the compilation flow: AoiZora first eliminates weak sharding candidates from inexpensive pre-compilation IRs, then compiles only the ones that survive and orders their physical placements using compiled HLO together with a topology-aware communication model. The winning plan is realized along the ordinary compiler path, leaving model code, compiler lowering, collective kernels, and network routing entirely intact. On TPU v5e sub-slices, AoiZora reduces Wan 2.1 one-step denoising latency by as much as 1.42x relative to existing solutions.

09.
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.

10.
arXiv (CS.AI) 2026-06-17

From Noise to Order: Learning to Rank via Denoising Diffusion

arXiv:2602.11453v3 Announce Type: replace-cross Abstract: Learning-to-rank (LTR) methods have traditionally been limited to discriminative machine learning approaches that model the probability of the document being relevant to the query given some feature representation of the query-document pair. We propose an alternative denoising diffusion-based generative approach to LTR that instead models the full joint distribution over features and relevance labels. While in discriminative LTR, an over-parameterized ranking model may find different ways to fit the training data, we posit that candidate solutions that can explain the full data distribution under the generative setting maybe better at estimating relevance. Thus, we propose DiffusionRank that extends TabDiff, an existing diffusion model for tabular datasets, to create generative alternatives to classical discriminative pointwise and pairwise LTR objectives. Our work demonstrates improvements from DiffusionRank over discriminative counterparts on four standard LTR datasets and points to a rich space for future exploration to leverage ongoing advancements in deep generative models for LTR. Our code is publicly available at https://github.com/sadjadeb/DiffusionRank.

11.
arXiv (CS.LG) 2026-06-12

Majority-of-Three is Optimal

arXiv:2606.13614v1 Announce Type: cross Abstract: We give a short proof that the majority vote of three independent consistent classifiers is an optimal learner in the realizable PAC setting. This proves optimality for the simplest voting scheme, while simplifying both the algorithmic structure and the probabilistic analysis of previous voting learners, including the algorithm of S. Hanneke and the analysis of bagging by K. Green Larsen.

12.
arXiv (CS.LG) 2026-06-18

OpenAnt: LLM-Powered Vulnerability Discovery Through Code Decomposition, Adversarial Verification, and Dynamic Testing

arXiv:2606.19149v1 Announce Type: cross Abstract: Automated vulnerability discovery in large codebases remains challenging: traditional static analysis produces high false-positive rates, while dynamic approaches such as fuzzing require substantial infrastructure and often target narrow classes of bugs. Recent advances in large language models (LLMs) enable semantic reasoning about program behavior, but applying LLMs to repository-scale security analysis introduces challenges related to context management, cost, and verification. We present OpenAnt, an open-source vulnerability discovery system that integrates static program analysis with LLM-based reasoning in a multi-stage pipeline. OpenAnt introduces three key techniques. First, codebases are decomposed into self-contained analysis units filtered by reachability from external entry points, reducing the analysis surface by up to 97% while preserving attack-relevant code. Second, candidate vulnerabilities undergo adversarial verification through constrained attacker simulation, where the model evaluates exploitability under realistic attacker capabilities. Third, findings are validated through dynamic verification, in which exploit environments are generated automatically, executed in sandboxed containers, and discarded after use. Evaluation on widely used open-source projects including OpenSSL, WordPress, and Flowise shows that this architecture can identify previously unknown vulnerabilities while maintaining manageable analysis cost and substantially reducing false positives. Our results suggest that closed-loop vulnerability discovery pipelines, combining semantic reasoning with exploit validation, provide a practical path toward scalable automated security analysis. OpenAnt is released as open source under the Apache 2.0 license at https://github.com/knostic/OpenAnt.

13.
medRxiv (Medicine) 2026-06-15

Differential DNA Methylation and Delirium After Anesthesia and Surgery

Background: DNA methylation is an epigenetic modification that regulates gene expression in response to environmental exposures. We measured differential DNA methylation levels in blood before after general anesthesia and surgery in participants with and without postoperative delirium (POD) and postoperative neurocognitive disorder (PNCD). Methods: Blood sampling, delirium assessment and cognitive testing were prospectively performed at baseline before non-cardiac, non-neurologic surgery, and at 24 hours (24h) and 6 weeks (6wk) thereafter in 94 participants comprising 13 with POD and 81 without POD, and 40 with PNCD and 54 without PNCD 6wk after surgery who were matched for age and sex in the INTUIT and MADCO cohorts. DNA methylation was assessed using the Illumina Infinium MethylationEPIC Beadchip. Results: 132 differentially methylated positions (DMPs) annotated to 198 differentially methylated genes (DMGs) were identified in 94 participants 24h after surgery compared to baseline with a local false discovery rate (LFDR)

14.
arXiv (CS.AI) 2026-06-11

Noise-Guided Transport for Imitation Learning

arXiv:2509.26294v2 Announce Type: replace-cross Abstract: We consider imitation learning in the low-data regime, where only a limited number of expert demonstrations are available. In this setting, methods that rely on large-scale pretraining or high-capacity architectures can be difficult to apply, and efficiency with respect to demonstration data becomes critical. We introduce Noise-Guided Transport (NGT), a lightweight off-policy method that casts imitation as an optimal transport problem solved via adversarial training. NGT requires no pretraining or specialized architectures, incorporates uncertainty estimation by design, and is easy to implement and tune. Despite its simplicity, NGT achieves strong performance on challenging continuous control tasks, including high-dimensional Humanoid tasks, under ultra-low data regimes with as few as 20 transitions.

15.
arXiv (CS.CV) 2026-06-18

Cosmos 3: Omnimodal World Models for Physical AI

We introduce Cosmos 3, a family of omnimodal world models designed to jointly process and generate language, image, video, audio, and action sequences within a unified mixture-of-transformers architecture. By supporting highly flexible input-output configurations, Cosmos 3 seamlessly unifies critical modalities for Physical AI – effectively subsuming vision-language models, video generators, world simulators, and world-action models into a single framework. Our evaluation demonstrates that Cosmos 3 establishes a new state-of-the-art across a diverse suite of understanding and generation tasks, demonstrating omnimodal world models as scalable, general-purpose backbones for embodied agents. Our post-trained Cosmos 3 models were ranked as the best open-source Text-to-Image and Image-to-Video models by Artificial Analysis, and the best policy model by RoboArena at the time the technical report was written. To accelerate open research and deployment in Physical AI, we make our code, model checkpoints, curated synthetic datasets, and evaluation benchmark available under the Linux Foundation's OpenMDW-1.1 License at https://github.com/nvidia/cosmos and https://huggingface.co/collections/nvidia/cosmos3. The project website is available at https://research.nvidia.com/labs/cosmos-lab/cosmos3.

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

Machine Learning and the Random Walk Puzzle: Forecasting the CAD/USD Exchange Rate with Expanding Window Evaluation and SHAP Interpretability

arXiv:2606.15058v1 Announce Type: new Abstract: This study examines whether machine learning (ML) models can outperform the naive random walk benchmark in forecasting the monthly USD/CAD exchange rate. Using daily data from the Bank of Canada spanning January 2017 to May 2026, resampled into 113 monthly observations, five ML models are evaluated: linear regression, random forest, gradient boosting, XGBoost, and AdaBoost. These models are benchmarked against the naive random walk model and exponential smoothing with Holt-Winters seasonality (ETS). All models are evaluated using an expanding-window framework to maintain strict out-of-sample integrity, and forecast-accuracy differences are assessed using the Diebold-Mariano (DM) test. Structural break detection identifies four significant breakpoints in the series, corresponding to the escalation of the US-China trade war in 2018, the COVID-19 economic recovery in 2020, the peak of the Bank of Canada rate-hiking cycle in 2022, and the start of the Bank of Canada rate-cutting cycle in 2024. SHAP, or Shapley Additive Explanations, analysis is applied to interpret the drivers of the best-performing ML model. The results show that the naive random walk model remains a formidable benchmark. Linear regression is the only model that statistically outperforms the naive random walk model, with a DM statistic of 3.0585 and a p value of 0.0071, whereas the ML ensemble models show only marginal differences. Random Forest with an expanding-window framework achieves the lowest MAPE of 1.17 percent among all models except the random walk. SHAP analysis confirms that short-term lags, particularly lag1 and lag2, and recent rolling means dominate predictions, consistent with the near-random-walk behavior of exchange rates.

17.
arXiv (CS.LG) 2026-06-15

Free Heavy-Tailed Lunch for Muon: A Theoretical Justification of Empirical Success

arXiv:2606.14560v1 Announce Type: cross Abstract: Non-Euclidean optimisation methods with matrix-valued updates, such as Muon and Scion, have recently shown strong empirical performance for training Transformer models, yet their theoretical advantages over Euclidean methods remain poorly understood. We address this gap in the heavy-tailed non-convex regime, where stochastic gradients have bounded $p$-th central moments, $p \in (1,2]$. We show that certain non-Euclidean methods achieve optimal sample complexity under stronger stationarity measures, while Euclidean methods incur additional dimension-dependent costs. As a consequence, for $m \times n$ matrices, Muon finds an $\varepsilon$-stationary point in nuclear norm within $\mathcal{O}\left(\min\{m, n\} \frac{\Delta_1 L}{\varepsilon^2} \left(\frac \sigma \varepsilon \right)^{\frac p {p-1}}\right)$ samples, absorbing heavy-tailed noise without extra dimension dependence, unlike Euclidean methods. We further prove this sample complexity, including its dimension dependence, is optimal for all first-order methods under nuclear-norm stationarity. Experiments on large language models support our theory. Surprisingly, our results suggest that other Schatten geometries beyond the spectral geometry of Muon can perform competitively in certain settings.

18.
arXiv (CS.AI) 2026-06-19

A Multi-Agent system for Multi-Objective constrained optimization

arXiv:2606.20236v1 Announce Type: new Abstract: Many decision-making problems in computing and networking systems can be naturally formulated as cost-minimization problems under performance constraints. In dynamic environments, reinforcement learning (RL) is often used to solve such problems at runtime by embedding both costs and constraint violations into a single scalar reward through weighted penalty terms, following a Lagrangian-inspired formulation. However, in this context the behavior of the learned policy critically depends on the choice of these weights, which are typically selected manually. This makes it difficult to identify an appropriate trade-off between optimizing the primary objective and effectively avoiding constraint violations, particularly in non-stationary environments where their relative importance may change. This paper presents MAMO (Multi-Agent system for Multi-Objective constrained optimization), an approach to tackle this balancing problem through multi-agent RL. MAMO decouples task execution from objective design by formulating the selection of reward weights as a learning problem, providing a !rst step towards more autonomous and robust RL-based solutions for constrained optimization problems in dynamic environments.

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

QoS-Aware Token Scheduling and Private Data Valuation for Multi-Modal Agentic Networks

arXiv:2606.15573v1 Announce Type: new Abstract: In agentic systems, human-generated data records anchor the value of AI services. Yet cloud compute pipelines centralize processing on remote servers. Data centralization reduces personal data sovereignty and may potentially degrade the quality of service (QoS). Meanwhile, user contributions are diverse in quantity and quality: decentralized records can be biased, noisy, and heterogeneously distributed. To address the data challenge, we study fair token allocation and private data valuation for decentralized and resource-constrained agentic systems. Our approach embeds multi-modal representations in a shared semantic space and releases differentially private (DP) prototypes to preserve utility while reducing semantic leakage. With the DP guarantee, we design a fair token allocation scheme that rewards effective contributions and remains robust to data heterogeneity and AI resource scarcity. Extensive simulations demonstrate improved contribution-based fairness and QoS compared to standard benchmarks. The improved resistance to image reconstruction attacks indicates enhanced privacy for multi-modal personal data.

20.
Nature Medicine 2026-06-17

Why large-scale randomized trials of live-attenuated shingles vaccination for dementia prevention are urgently needed

In my view, we have never had as robust a body of evidence from observational data on an intervention for dementia as we do for live-attenuated shingles vaccination. Both a recent US National Institutes of Health expert workshop and an international expert consensus on Alzheimer’s disease drug repurposing identified large-scale randomized trials of shingles vaccination for dementia prevention as the crucial next step for the field.

21.
arXiv (quant-ph) 2026-06-15

No classical particle limit for massless quanta

arXiv:2606.14632v1 Announce Type: new Abstract: We investigate whether relativistic massless classical particles may emerge as the classical limit of massless quanta. To address this question independently of any specific dynamics, environment, or pointer basis, we develop an axiomatic and purely kinematical framework for the coarse-graining approach. In this formulation, a candidate classical phase space is taken as the outcome space of a POVM subject only to minimal classicality and covariance under the relevant spacetime symmetry group. Applying this framework to the Poincaré group, we prove a no-go theorem for massless particles: the covariance requirement is incompatible with the operational conditions for classicality. The theorem leaves open field-like limits of massless quanta, for example the emergence of electromagnetic or gravitational fields, while ruling out classical massless particles, such as classical photons or gravitons.

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

Upper Bounds on the Generalization Error of Deep Learning Models via Local Robustness and Stability

arXiv:2606.16883v1 Announce Type: cross Abstract: Generalization is a critical property of data-driven models, particularly deep learning models deployed in safety-critical applications. Robustness-based generalization bounds have gained attention as a principled way to link robustness properties to generalization performance, often in a data-dependent manner. However, most existing bounds suffer from vacuousness in practical settings, yielding loose upper bounds that greatly exceed the actual error rates and limiting their usefulness for real-world evaluation. While this issue is often attributed to the uncertainty term, a substantial part of the problem originates from the robustness term itself, particularly for the 0-1 loss. Existing approaches typically treat the robustness term as a global measure, ignoring its variation across different sub-regions of the input space. In this work, we propose a generalization bound that addresses this limitation by scaling the robustness term according to the number of stable and unstable samples within each sub-region. Our bounds incorporate both data- and model-dependent factors while maintaining practical relevance (yielding tighter upper bounds on true error). Experiments on models trained on the ImageNet dataset show that our bounds remain consistently non-vacuous and achieve the tightest estimates among existing methods, closely aligning with empirical performance across a range of robust deep neural networks.

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

Atlas: Orchestrating Heterogeneous Models and Tools for Multi-Domain Complex Reasoning

The integration of large language models (LLMs) with external tools has significantly expanded the capabilities of AI agents. However, as the diversity of both LLMs and tools increases, selecting the optimal model-tool combination becomes a high-dimensional optimization challenge. Existing approaches often rely on a single model or fixed tool-calling logic, failing to exploit the performance variations across heterogeneous model-tool pairs. In this paper, we present ATLAS (Adaptive Tool-LLM Alignment and Synergistic Invocation), a dual-path framework for dynamic tool usage in cross-domain complex reasoning. ATLAS operates via a dual-path approach: (1) training-free cluster-based routing that exploits empirical priors for domain-specific alignment, and (2) RL-based multi-step routing that explores autonomous trajectories for out-of-distribution generalization. Extensive experiments across 15 benchmarks demonstrate that our method outperforms closed-source models like GPT-4o, surpassing existing routing methods on both in-distribution (+10.1%) and out-of-distribution (+13.1%) tasks. Furthermore, our framework shows significant gains in visual reasoning by orchestrating specialized multi-modal tools.

24.
bioRxiv (Bioinfo) 2026-06-22

HTS-Oracle X: AI-Guided Prospective Discovery of Small Molecule Immune Checkpoint Binders

Targeting immune checkpoint protein-protein interactions (PPIs) using small molecules remains limited by the shallow, featureless binding surfaces of co-stimulatory and co-inhibitory receptors and the characteristically low hit rates of conventional high-throughput screening against these interfaces. Here we report HTS-Oracle X, a multimodal deep learning platform that integrates bidirectional cross-attention fusion of ChemBERTa SMILES embeddings with extended RDKit descriptors, trains on continuous biophysical binding signals rather than binary labels, and employs Monte Carlo Dropout uncertainty quantification for uncertainty-adjusted compound selection. Trained on 45,760 Dianthus TRIC-screened compounds per target under scaffold-aware cross-validation, HTS-Oracle X was applied prospectively to a 100,160-compound Enamine library against CD28, TIM-3, and VISTA. From 150 model-selected compounds, 45 dose-response confirmed binders were identified (30.0% overall hit rate), yielding enrichment factors of 234-408x over experimentally established random prospective baselines and 16 sub-micromolar hits. The top hits, HX-CD28-1 (KD = 233 nM), HX-TIM3-1 (KD = 249 nM), and HX-VISTA-1 (KD = 345 nM), demonstrated on-target functional activity in immune cell and tumor co-culture assays. HTS-Oracle X represents a scalable AI-guided framework for small molecule discovery against non-enzymatic immune checkpoint targets.