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01.
arXiv (CS.AI) 2026-06-16

Decision-Weighted Flow Matching for Contextual Stochastic Optimization

arXiv:2606.16790v1 Announce Type: cross Abstract: Conditional generative models are increasingly used as scenario generators for stochastic optimization, but standard training objectives emphasize uniform distributional fit rather than the downstream decisions induced by generated scenarios. This creates an objective mismatch: errors in statistically common regions may have little effect on decision regret, whereas errors in decision-sensitive regions can substantially change the optimal action. We propose Decision-Weighted Flow Matching (DW-FM), a regret-aligned training framework that preserves the simplicity of standard flow matching while reweighting its velocity-regression objective using decision-sensitive endpoint information. Theoretically, we connect downstream regret to pathwise velocity mismatch through a loss-induced decision discrepancy and an adjoint transport argument, yielding an ideal regret-aligned surrogate and practical endpoint-weighted objectives with regret guarantees. Empirically, we demonstrate the effectiveness of DW-FM on three CVaR-based contextual stochastic optimization benchmarks spanning synthetic portfolio, semi-real financial, and traffic-CVaR tasks, where DW-FM improves downstream regret over standard baselines.

02.
arXiv (math.PR) 2026-06-19

The central heat trace on large compact classical groups

arXiv:2511.08288v2 Announce Type: replace-cross Abstract: We study the large-$N$ asymptotics of the central trace of the heat kernel on compact classical groups. For every classical family $G_N\subset \mathrm{GL}_N(\C)$, we prove a full large-$N$ asymptotic expansion, using a highest weights/partitions correspondence adapted to the large-rank regime, under which the eigenvalues of the Laplace–Beltrami operator stabilize as observables in the algebra of shifted symmetric functions. Then, we prove a random surface representation of the trace in terms of ramified coverings of the torus. We provide two independent applications: an explicit large-rank counting law for the Casimir spectrum, with exponential Hardy–Ramanujan-type growth in contrast with the polynomial behavior of Weyl's law at fixed rank, and a rigorous probabilistic formulation of the Yang–Mills/Hurwitz duality on a two-dimensional torus initiated by Gross and Taylor, completing a previous work of the authors. We also extend this duality to a Yang–Mills/Gromov–Witten duality by expressing the coefficients of the central heat trace as explicit functionals of the generating function of Gromov–Witten invariants.

03.
arXiv (CS.AI) 2026-06-17

Graph neural networks at war: integrating cybersecurity and drone intelligence in the Israeli-Iranian conflict

arXiv:2606.17119v1 Announce Type: cross Abstract: Physical cyber systems have brought about new threats and challenges in detection and immediate response. This study examines how Graph Neural Networks (GNNs) can be used to aid cybersecurity and drone management in a physical cyber system comprising of cyber intrusions and unmanned aerial vehicles (UAVs). By providing a bridge between structural understanding of graphical neural networks, this work has provided an integrated procedure that allows intrusion detection systems to educate on underlying network structures, identify malicious activity, and facilitates drone response measures. Based on an emulation-based case study, cyberattacks models were created to provoke the responses of the drones, which proved that graph-based learning can assist with the situational awareness, swarm coordination, and adaptive maneuver. According to the performance valuation, this method has a detection rate of 94.2, average area under the receiver operating characteristic (ROC) of 0.955 and an average response time of 1.4 seconds. Comparative experiments reveal that proposed GraphSAGE network is more effective than the Graphical Convolutional Networks (GCNs) and Graphical Attention Networks (GATs) in the identical situation. Such findings prove that graphical neural networks can be used to avert intrusion and response of dynamic cyber-physical systems.

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

NetCause: Counterfactual Learning for Root Cause Analysis in Large-Scale Networks

arXiv:2606.13543v1 Announce Type: cross Abstract: Can a learned model capture how faults propagate through a large-scale network and use this knowledge to causally attribute customer impact to its underlying root cause? Existing root cause analysis techniques often rely on static rules, correlation heuristics, or topology-local reasoning, which struggle to generalize in dynamic environments where faults propagate across complex physical and logical dependencies. We present NetCause, a self-supervised learning-based framework that models network incidents as graph-temporal processes and uses counterfactual simulation to rank candidate root causes. This approach produces an interpretable ranking of root cause hypotheses and integrates naturally with operator-defined mitigation and remediation actions. We train the model on over 1,500 incidents collected over six months from a leading cloud provider's production network and evaluate it on 31 expert-labeled incidents. NetCause consistently improves root cause ranking quality in the regime most relevant to operational decision-making, achieving a 16.1% accuracy improvement over a rule-based heuristic baseline. While training is computationally intensive, inference is lightweight, requiring only seconds of GPU runtime per incident (well below typical telemetry collection latencies).

05.
Nature (Science) 2026-06-17

Cucurbituril-based anion-conducting membranes with supramolecular nanopores

作者:

Nanoporous anion-conducting membranes have gained considerable interest for their potential to reduce resistance in electrochemical devices1–4. Current pore-forming methods, such as backbone engineering through polymers of intrinsic microporosity5,6 or covalent organic and metal–organic frameworks7,8, however, suffer from limited structural control, mechanical fragility or demanding synthesis. Here we establish a supramolecular strategy that overcomes these limitations by constructing uniform, dynamic nanopores. Co-assembly of the rigid macrocyclic host cucurbit[7]uril with the cationic polymer guest quaternized poly(piperidinium-terphenyl) yields a robust network of nanometre-scale channels while simultaneously enhancing mechanical and chemical stability. The dynamic host–guest interactions allow the pore structure to fluctuate on picosecond and angstrom scales. This transient environment supports low-friction hydroxide migration through a Grotthuss mechanism, producing a marked enhancement in ionic conductivity. This bottom-up design principle provides a versatile new tool for molecularly engineering transport pathways and promises to advance electrochemical reactors with respect to energy efficiency, operational stability and the production of high-purity products. A supramolecular strategy, in which uniform, dynamic nanopores are constructed, overcomes the limitations of limited structural control, mechanical fragility or demanding synthesis in nanoporous anion-conducting membranes, providing a versatile tool for molecularly engineering transport pathways.

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

Robust Instruction Compliance in Cooperative Multi-Agent Reinforcement Learning

arXiv:2605.12655v3 Announce Type: replace Abstract: Multi-agent reinforcement learning (MARL) in real-world use cases may need to adapt to external natural language instructions that interrupt ongoing behavior and conflict with long-horizon objectives. However, conditioning rewards on instructions introduces a fundamental failure mode as Bellman updates couple value estimates across instruction contexts, leading to inconsistent values when instructions interrupt macro-actions. We propose Macro-Action Value Correction for Instruction Compliance (MAVIC), which corrects Bellman backups at instruction boundaries by correcting the incoming instruction objective and restoring the continuation value under the current objective. Unlike reward shaping, MAVIC modifies the bootstrapping target itself, enabling consistent value estimation under stochastic instruction switching within a unified policy. We provide theoretical analysis and an actor-critic implementation, and show that MAVIC achieves high instruction compliance while preserving base task performance in increasingly complex cooperative multi-agent environments.

07.
arXiv (CS.LG) 2026-06-17

Regularized Machine Learning for System Identification of Ship Free-Running Manoeuvres from CFD-Based Synthetic Data: A Comparative Study

arXiv:2606.17121v1 Announce Type: cross Abstract: This study investigates supervised machine learning techniques for identifying ship hydrodynamic coefficients from CFD-generated data from free-running simulations. Specifically, ordinary least squares and regularized regression methods are applied to Abkowitz-type manoeuvring models. Training and validation datasets are derived from URANS simulations of zig-zag and turning circle manoeuvres, which are validated against experimental benchmark data. The analysis evaluates the effects of coefficient set size, minimum training length required for predictive model training, and manoeuvre combinations on model performance. Results demonstrate the suitability of large-angle zig-zag manoeuvres for hydrodynamic system identification, provided that multicollinearity is addressed through appropriate coefficient selection, regression models, or input data variability. Larger coefficient sets offer greater model flexibility for variable conditions but are more prone to multicollinearity. Regularized regression techniques effectively mitigate multicollinearity and notably enhance prediction accuracy, as does incorporating more diverse manoeuvring data. Among tested models, Ridge regression provided the best compromise between computational efficiency and prediction accuracy.

08.
bioRxiv (Bioinfo) 2026-06-19

Geometric Deep Learning Reveals Ligandable and Cryptic RNA Binding Small Molecule Pockets (SMARTPocket)

RNAs are important therapeutic targets, however identifying ligandable small-molecule binding pockets remains a major barrier to RNA-targeted drug discovery. Here, SMARTPocket, an atomic-level geometric deep learning framework for predicting RNA-small molecule binding pockets directly from three-dimensional structure is introduced. SMARTPocket represents RNA as full-atom point clouds and uses transfer learning from more than 110,000 protein binding interface structures to overcome the limited number of experimentally elucidated RNA-ligand complexes. Across four established single-chain benchmarks and three broader curated benchmarks, SMARTPocket consistently outperforms existing RNA pocket predictors and general biomolecular modeling approaches. The model generalizes to apo RNA structures when conformational changes are modest, identifies cryptic ligandable pockets, and recapitulates experimentally validated binding sites in the SARS-CoV-2 frameshifting element and an RNA aptamer evolved to bind small molecules. SMARTPocket-guided docking further improves near-native RNA-ligand pose recovery and computational efficiency compared with blind docking. These results establish SMARTPocket as a generalizable framework for structure-based identification of ligandable RNA pockets and for accelerating discovery of RNA-targeted small molecules.

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

Effective and Low-cost Lane-based Map Localization for Vehicle-Centric Route Generation

Driver-centric route representation plays a vital role in intuitive driving guidance systems. This paper presents OLRA, a low-cost, map-localization-based framework that derives driver-view-aligned routes by matching map-based navigation routes with camera-detected lane markings. This alignment process mutually enhances vehicle localization accuracy and visual route consistency. To bridge the evaluation gap across different paradigms, we introduce practical route evaluation metrics and benchmark OLRA against OpenPilot, a representative direct-generation approach. Experimental results on the nuScenes dataset demonstrate that OLRA outperforms OpenPilot in complex road segments and in route estimation at distance beyond 20 meters, achieving lower overall Euclidean error. This study is expected to promote future research in low-cost, maplocalization-based route generation methods.

10.
arXiv (CS.LG) 2026-06-12

Fed-FBD: Federated Functional Block Diversification for Isolation, Privacy, and Surgical Unlearning

arXiv:2606.12679v1 Announce Type: new Abstract: Federated learning (FL) enables collaborative model training without sharing raw patient data, but standard approaches such as FedAvg treat each client as a black box and provide no mechanism for isolating an adversarial contributor, auditing per-client influence, or honoring a departed participant's right to be forgotten. We present Fed-FBD (Federated Functional Block Diversification), a modular federated architecture that decomposes a ResNet backbone into six functional blocks (the stem, four residual groups, and the classification head) and maintains a warehouse of N color variants, each assembled from independently tracked and contributor-stamped blocks. Fed-FBD provides three capabilities absent in FedAvg: (i) architecturally guaranteed block-level isolation, so that an adversarial or mislabelled client cannot contaminate the clean colous; (ii) privacy-by-design, where membership inference advantage is already indistinguishable from chance before any privacy mechanism is applied; and (iii) surgical machine unlearning of a departed participant's contribution at sub-second cost and without retraining. Experiments on six MedMNIST-2D datasets, PathMNIST at 224x224, and CIFAR-10 show that Fed-FBD trades a modest 0.3%-3.1% IID accuracy gap on the adequately sized datasets for these guarantees, remains within 0.8%-4.0% of FedAvg at Dirichlet alpha=1.0 on three of four datasets, and confines all six adversarial attacks we study to the poisoned client's own blocks with at most +/-0.01 AUC drift on the clean colors.

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

Global Convergence of Gradient Descent for Score Matching in Gaussian Mixtures via Reverse Fisher Divergence

arXiv:2606.19876v1 Announce Type: new Abstract: The score matching problem is a central training objective in modern generative modeling, diffusion models, fitting unnormalized statistical models, and inverse problems. A standard approach is to minimize the forward Fisher divergence, where the expectation is taken with respect to the teacher distribution. However, recent results show that even in simple Gaussian mixture model settings, this objective can lead to undesirable and initialization-dependent convergence behavior. In this paper, we study an alternative objective: the reverse Fisher divergence, where the expectation is taken with respect to the student distribution. We analyze gradient descent (GD) for fitting Gaussian mixture models and show that this change in the objective leads to significantly better optimization properties. First, when the teacher distribution is a single Gaussian and the student is a Gaussian mixture model with fixed weights and identity covariances, we prove the global convergence of GD from arbitrary initializations. Second, we extend the analysis to the case where the teacher is also a Gaussian mixture model and prove global convergence guarantees under a global random initialization scheme and a $\widetilde{\Omega}(1)$-separation assumption on the target means. In particular, with high probability, each student component converges near its closest teacher component, and we provide conditions under which the student distribution converges in total variation distance. Our proofs rely on a new Lyapunov-based analysis of the gradient descent dynamics, showing that the reverse Fisher divergence has a much more favorable optimization landscape than the forward Fisher divergence.

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

GEASS: Gated Evidence-Adaptive Selective Caption Trust for Vision-Language Models

Vision-Language Models (VLMs) hallucinate objects that are not present, and a growing line of work tries to curb this by feeding the model its own generated caption as auxiliary evidence – assuming that a caption, once available, is something to consume. We show this fails: naively appending a caption can lower accuracy rather than raise it, dropping Qwen2.5-VL-3B$^\dagger$ on HallusionBench by nearly ten points. To understand why, we build GD-Probe, a diagnostic set that pairs a global and a detail question on the same image, so that any difference in caption effect is attributable to the question alone. Caption utility proves to be a per-query property: the same caption helps global questions and harms detail ones, through a single mechanism – an embedded caption competes with the image for attention and pulls the model's evidence onto its own text – whose sign is set by whether the caption covers the queried content. Crucially, this regime is readable from quantities the decoder already emits, with no attention access or grounding. We turn this into GEASS (Gated Evidence-Adaptive Selective Caption Trust), a training-free, logit-level module that decides per query how much of the caption to trust, gating it by the clean path's confidence, weighting it by the entropy reduction it induces, and raising the evidence bar when the two pathways disagree. Across four VLMs and two benchmarks (POPE and HallusionBench), GEASS improves over both vanilla inference and contrastive decoding under a single fixed setting, adding only two forward passes and no parameters.

13.
arXiv (CS.AI) 2026-06-11

Sustainability assessment using multimodal AI agents

arXiv:2507.17012v2 Announce Type: replace Abstract: Reducing the rapidly growing environmental impact of the computing industry requires assessing the emissions of electronics at scale. However, a traditional life cycle assessment (LCA) of an electronic device, which maps materials and processes to environmental impacts, often requires proprietary or unavailable data. Here, we reimagine conventional sustainability assessment by introducing a multimodal multi-agent AI system that emulates the collaborative process between LCA professionals and stakeholders (such as product managers and engineers) to automatically estimate the carbon footprint of electronic devices. The agents iteratively construct a complete life-cycle inventory by leveraging a structured data abstraction and software tools that mine information from the public internet, including repair communities and government regulatory databases. This reduces data gaps and data collection from weeks or months of expert time to under one minute. The system can calculate carbon footprint within 19% of expert LCAs with zero proprietary data (typical of the variation between human LCAs). We also show that by encoding domain-specific knowledge, environmental impact estimation can be reframed as a data-driven prediction task, in which both unknown products and emission factors are represented as weighted combinations of similar ones with known emissions.

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

A Comprehensive Survey of Medical Image Segmentation: Challenges, Benchmarks, and Beyond

Medical image segmentation plays a critical role in clinical diagnostics, treatment planning, disease monitoring, and neurological disorder identification. This article presents a comprehensive review of its systematic development, covering widely used public datasets, representative methods built on the U-Net, Transformer, and SAM architectures, and key evaluation metrics with their differences, followed by an analysis of major challenges from multiple perspectives. Unlike surveys that focus on a single model family or a specific clinical application, this review organizes U-Net-, Transformer-, and SAM-based methods within a unified analytical framework, with a particular focus on their effectiveness in improving segmentation accuracy and efficiency. This work aims to guide future research and support clinical translation of medical image segmentation, with all related resources publicly available in our GitHub repository: https://github.com/andrew-pengyu/Awsome_MedSeg/tree/main.

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

MB-Loc: Multi-planar Bird's-eye-view Localization in outdoor LiDAR scenes

Global LiDAR localization is a fundamental task for autonomous navigation systems. Recent methods perform Scene Coordinate Regression (SCR) and achieve superior accuracy over Absolute Pose Regression (APR) solutions by predicting dense 3D world coordinates. However, SCR approaches introduce two major bottlenecks: severe computational inefficiency from processing raw 3D geometries and significant performance degradation under varying sensor viewpoints. To address these limitations, we present MB-Loc, a lightweight and viewpoint-robust SCR framework. Instead of relying on heavy 3D convolutions, we project the input LiDAR scan into a 2.5D Multi-planar Bird's-Eye View (BEV) representation. By slicing the point-cloud along the Z-axis and mapping signed depths into discrete 2D planes, MB-Loc retains essential 3D geometric structures while exploiting the computational tractability of standard 2D CNNs. To handle the inherent sparsity of outdoor LiDAR, we introduce a KL-regularized latent bottleneck that explicitly models spatial uncertainty without injecting stochastic noise. Finally, to ensure rotation robustness, we apply 3D spatial augmentations prior to planar projection, forcing the network to implicitly learn viewpoint-invariant features. We perform extensive experiments on the publicly available NCLT dataset and demonstrate that our proposed method outperforms the current state-of-the-art. Operating at real-time inference speeds, MB-Loc significantly outperforms traditional 3D-SCR architectures in computational efficiency.

16.
medRxiv (Medicine) 2026-06-16

Daily Healthy Eating Index (HEI-2020) scoring reveals diet quality patterns masked by aggregation

The Healthy Eating Index (HEI-2020) is conventionally computed by aggregating intake across days before scoring. Digital food logging enables an alternative: scoring each day and averaging daily scores. These methods are not equivalent. The HEI's density-based structure and component caps cause aggregation to inflate adequacy scores when intake is irregular. Using Food & You data, we show daily HEI correlates more strongly with microbiome diversity, and recommend co-reporting both metrics.

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

Latent Confounded Causal Discovery via Lie Bracket Geometry

arXiv:2606.19610v1 Announce Type: cross Abstract: Recent work on Kan-Do-Calculus (KDC) has established that the boundary between passive observation and active intervention in causal inference is a category-theoretic bi-adjunction, with interventions modeled by left Kan extensions and conditioning by right Kan extensions. This paper introduces two causal discovery algorithms under latent confounding, building on the information-geometric and categorical consequences of KDC. In smooth statistical settings, Radon-Nikodym derivatives between observational and interventional measures induce local causal vector fields; failures of these fields to close under Lie brackets become computable Frobenius residuals, which we interpret as witnesses of failed visible integrability and possible latent or unmodeled structure. Our first algorithm, BRIDGE (Bracket Residuals for Interventional Discovery and Geometric Estimation), combines an interventional density or Radon-Nikodym-ratio engine with a geometric screen that proposes a high-recall family of admissible arrows, identifies non-closing visible pairs as latent-obstruction candidates, and passes the reduced family to downstream score-based or differentiable discovery routines. The second algorithmic contribution, Spectral Kan-Do Flow Matching (SKFM), learns amortized intervention fields and factors latent curvature spectrally, exposing the direct Lie-space endpoint toward which BRIDGE points. A detailed set of experiments show that both algorithms are capable of discovering causal models with latent confounders while collapsing the super-exponential space of possible DAGs by many orders of magnitude. This paper introduces a new paradigm in causal discovery, where latent structure is inferred directly from the geometry of intervention-induced flows.

18.
arXiv (quant-ph) 2026-06-16

High-Order Hermite Optimization: Fast and Exact Gradient Computation in Open-Loop Quantum Optimal Control using a Discrete Adjoint Approach

arXiv:2505.09857v5 Announce Type: replace-cross Abstract: This work introduces the High-Order Hermite Optimization (HOHO) method, an open-loop discrete adjoint method for quantum optimal control. Our method is the first of its kind to efficiently compute exact (discrete) gradients when using continuous, parameterized control pulses while solving the forward equations (e.g. Schrodinger's equation or the Linblad master equation) with an arbitrarily high-order Hermite Runge-Kutta method. The HOHO method is implemented in QuantumGateDesign$.$jl (https://github.com/leespen1/QuantumGateDesign.jl), an open-source software package for the Julia programming language, which we use to perform numerical experiments comparing the method to Juqbox$.$jl (https://github.com/LLNL/Juqbox.jl). For realistic model problems we observe speedups up to 775x.

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

TNODEV: Toolbox for Neural ODE Verification

arXiv:2606.16567v1 Announce Type: new Abstract: Neural ordinary differential equations (neural ODE) have started to appear in safety critical settings such as continuous-time controllers for cyber-physical systems and classifiers integrated into automated decision pipelines, raising the question of whether their behavior can be formally verified. Existing tools dedicated to neural ODE provide only a single reachability call without iterative input set refinement, limiting the precision of their verdicts to whatever one reachability call can deliver. We present TNODEV, the first sound formal verifier for neural ODE that integrates a falsification checker, a fast interval-based reachability backend based on continuous-time mixed monotonicity, a verification and refinement loop with three input-set splitting heuristics, and a parallel scheduler in a single end-to-end pipeline. TNODEV supports safe-set inclusion verification on pure neural ODE, neural ODE in closed loop with a neural network controller and general neural ODE (GNODE), with the safe set specified either as an interval or as the half-space intersection induced by a target classification label. We evaluate TNODEV on a range of benchmarks across safe-set inclusion and classification-robustness properties, including a direct reachability comparison against NNV~2.0 and CORA and a verification comparison against NNV2.0 on MNIST general neural ODE classifiers.

20.
arXiv (CS.LG) 2026-06-16

Enhancing Visual Feature Attribution via Weighted Integrated Gradients

arXiv:2505.03201v4 Announce Type: replace-cross Abstract: Integrated Gradients (IG) is a widely used attribution method in explainable AI, particularly in computer vision applications where reliable feature attribution is essential. A key limitation of IG is its sensitivity to the choice of baseline (reference) images. Multi-baseline extensions such as Expected Gradients (EG) assume uniform weighting over baselines, implicitly treating all baseline images as equally informative. In high-dimensional vision models, this assumption often leads to noisy or unstable explanations. This paper proposes Weighted Integrated Gradients (WG), a principled approach that evaluates and weights baselines to enhance attribution reliability. WG introduces an unsupervised criterion for baseline suitability, enabling adaptive selection and weighting of baselines on a per-input basis. The method preserves the core axiomatic properties of IG in a generalized weighted-baseline form. Under an expected, proxy-based fitness–relevance monotonicity assumption, WG provides a probabilistic justification for assigning larger weights to more informative baselines. Experiments on commonly used image datasets and models show that WG improves over EG under our protocol, with up to 36% gains across evaluated convolutional and Transformer architectures. These gains come with additional fitness-evaluation cost, so WG should be viewed as an attribution-fidelity trade-off rather than a faster alternative to EG. By moving beyond the assumption that all baselines contribute equally, Weighted Integrated Gradients offers a clearer and more reliable approach to explaining computer-vision models, improving both understanding and practical usability in explainable AI.

21.
arXiv (CS.CL) 2026-06-15

Sentinel: Decoding Context Utilization via Attention Probing for Efficient LLM Context Compression

Retrieval-augmented generation (RAG) often suffers from long and noisy retrieved contexts. Existing context compression methods typically rely on heuristic relevance estimation or supervised compression models rather than on how LLMs utilize retrieved context during inference. We propose Sentinel, a lightweight sentence-level compression framework that decodes inference-time contextual utilization behaviors from head-wise attention patterns of frozen LLMs. To ground supervision in retrieval-dependent answering behavior, Sentinel trains a lightweight probe using QA examples where the model succeeds only when retrieved context is available. Sentinel performs compression using only a single non-autoregressive forward pass without dedicated compression training or autoregressive scoring. Empirically, we find that effective contextual utilization signals remain accessible even in compact proxy models. On LongBench, Sentinel with a 0.5B proxy model achieves up to 5$\times$ compression while attaining question-answering performance competitive with compression methods built on 7B-scale models. Despite being trained only on English QA data, Sentinel also generalizes effectively to Chinese and out-of-domain settings.

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

A Fully First-Order Layer for Differentiable Optimization

arXiv:2512.02494v2 Announce Type: replace Abstract: Differentiable optimization layers enable learning systems to make decisions by solving embedded optimization problems. However, computing gradients via implicit differentiation requires solving a linear system with Hessian terms, which is both compute- and memory-intensive. To address this challenge, we propose a novel algorithm that computes the gradient using only first-order information. The key insight is to rewrite the differentiable optimization as a bilevel optimization problem and leverage recent advances in bilevel methods. Specifically, we introduce an active-set Lagrangian hypergradient oracle that avoids Hessian evaluations and provides finite-time, non-asymptotic approximation guarantees. We show that an approximate hypergradient can be computed using only first-order information in $\tilde{O}(1)$ time, leading to an overall complexity of $\tilde{O}(\delta^{-1}\epsilon^{-3})$ for constrained bilevel optimization, which matches the best known rate for non-smooth non-convex optimization. Furthermore, we release an open-source Python library that can be easily adapted from existing solvers. The source code is available at https://github.com/guaguakai/FFOLayer.

23.
arXiv (CS.AI) 2026-06-18

TxBench-PP: Analyzing AI Agent Performance on Small-Molecule Preclinical Pharmacology

arXiv:2606.19245v1 Announce Type: new Abstract: Artificial intelligence (AI) agents promise to accelerate drug discovery by compressing interpretation and decision-making loops, but practical deployment requires trusted evaluation on realistic program decisions. We introduce TherapeuticsBench Preclinical Pharmacology (TxBench-PP), a verifiable benchmark for small-molecule preclinical pharmacology and the first focused slice of a broader TherapeuticsBench effort across drug-discovery stages and therapeutic modalities. TxBench-PP tests whether agents can recover accurate conclusions from real-world assay data rather than memorized facts from literature. The benchmark contains 100 evaluations indexed by program stage, assay type, and task structure, spanning mechanism-of-action (MoA) and pharmacodynamic (PD) reasoning, compound-target engagement, causal target validation, developability and safety, and translational efficacy. Agents receive realistic workflow snapshots, inspect files in a coding environment, and return structured answers graded deterministically. Across 16 model-harness configurations, comprising 11 models and 4,800 trajectories, no system reliably recovered preclinical pharmacology decisions. The strongest configuration, Claude Opus 4.8 / Pi, passed 59.3\% of endpoint attempts (178/300; 95\% CI, 51.1-67.6), followed by GPT-5.5 / Pi at 55.3\% (166/300; 47.0-63.6).

24.
arXiv (CS.CV) 2026-06-11

AGE-MIL: Anchor-Guided Evidence Learning for Patient-Level Prediction

Existing computational pathology methods predominantly operate within whole-slide image (WSI)-level multiple instance learning (MIL) paradigms, while patient-level modeling remains underexplored. In routine pathological practice, however, pathologists derive diagnostic and prognostic conclusions by integrating evidence across multiple WSIs rather than relying on any single slide. This discrepancy creates a fundamental misalignment when patient-level supervision is directly imposed on conventional MIL frameworks, often leading to unstable optimization and degraded predictive reliability. To address this issue, we propose Anchor-Guided Evidence MIL (AGE-MIL), a weakly supervised framework for patient-level prediction. AGE-MIL constructs a patient-level anchor from slide representations to capture global pathological context and guide the retrieval and integration of diagnostically relevant local patches, enabling robust patient-level modeling. Patient-level risk is further modeled as an evidence accumulation process, promoting stable optimization under weak supervision. AGE-MIL is evaluated on six clinically relevant patient-level prediction tasks from two independent cohorts. Experimental results show that the proposed framework consistently outperforms eight state-of-the-art MIL methods. Code is available at https://github.com/wodeniua/AGE-MIL.

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

DP-Hype: Federated Differentially Private Hyperparameter Search

arXiv:2510.04902v3 Announce Type: replace Abstract: Tuning hyperparameters in federated machine learning can substantially impact model performance. When hyperparameters are tuned on sensitive data, privacy becomes an important challenge and to this end, differential privacy has emerged as the de facto standard for provable privacy. A standard setting in federated learning is that clients agree on a shared setup, i.e., find a compromise from a set of hyperparameters, like a model's learning rate. Yet, prior work on privacy-preserving hyperparameter tuning is tailored to specific learning tasks, does not account for the privacy leakage of aggregated results, or offers a sub-optimal privacy-utility trade-off. In this work, we present our algorithm DP-Hype, which performs a federated and privacy-preserving hyperparameter search by conducting a federated voting based on local hyperparameter evaluations of clients. In this way, DP-Hype selects hyperparameters that lead to a compromise supported by a majority of clients, while maintaining scalability and independence from specific learning tasks. We prove that DP-Hype preserves the strong notion of differential privacy called client-level differential privacy and, importantly, show that its privacy guarantees do not depend on the number of hyperparameters. We also provide bounds on its utility guarantees, that is, the probability of finding good hyperparameters, and implement DP-Hype as a submodule in the popular Flower framework for federated machine learning. In addition, we evaluate performance on multiple benchmark data sets in iid as well as multiple non-iid settings and demonstrate high utility of DP-Hype even under small privacy budgets.