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

R2RDreamer: 3D-aware Data Augmentation for Spatially-generalized 2D Manipulation Policies

Spatial generalization is critical for imitation-learned manipulation policies, but achieving it typically requires scaling demonstrations across diverse object poses, robot configurations, and camera viewpoints. Data augmentation from a few source demonstrations offers a practical alternative to costly real-world collection. Simulation-based augmentation can create controllable variation, but requires complex environment and object setup and may introduce a sim-to-real gap. Recent real-to-real methods avoid these issues by jointly editing 3D observations and action trajectories from real demonstrations, yet they still rely on strong 3D scene parsing and geometry completion, and often produce observations tailored to 3D pointcloud policies rather than RGB-based 2D policies. We propose R2RDreamer, a real-to-real demonstration augmentation framework that preserves the geometric consistency of 3D action-observation editing while moving visual completion to 2D video space. Specifically, R2RDreamer first performs lightweight 3D augmentation by editing incomplete object pointclouds and end-effector trajectories in a shared 3D frame; it then projects the edited scene into masked image-space control videos with occlusion-aware reasoning and uses a dense-control image-to-video model to complete temporally coherent RGB observations. Experiments on spatially shifted manipulation tasks with both 2D diffusion-style policies and vision-language-action policies show that R2RDreamer improves spatial generalization from limited source demonstrations, with analyses validating the contributions of 3D editing, occlusion-aware projection, and video completion.

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

Agentic Discovery of Non-Canonical Antimicrobial Peptides with AMPGAN v3

arXiv:2606.17127v1 Announce Type: cross Abstract: Antimicrobial resistance causes to over a million deaths annually. Antimicrobial peptides (AMPs) are a promising solution, but generative AMP models are not yet ready to design peptides with non-natural amino acids and/or chemical modifications, which are essential for real-world peptide drugs. We present AMPGAN v3, a multi-objective conditional GAN that expands the generative vocabulary to D-amino acids and N/C-terminus modifications such as amidation. By separating adversarial and activity-aware supervision across two specialized discriminators, AMPGAN v3 substantially improves training stability and outperforms prior generative AMP models on external classifiers. We validated five candidates spanning three structural classes in vitro; two showed activity against Gram-positive strains, with the best candidate reaching MIC 8 {\mu}g/mL against B. subtilis. To support downstream curation, we further present PepCraft, a multi-agent framework for end-to-end AMP discovery in which a Planning Agent orchestrates specialized executors for generation, filtering, and verification. Its prioritization recommendations align with our in vitro outcomes. Together, these contributions let us examine, on a small but real scale, how generative and agentic AI compose in therapeutic peptide discovery. Code: https://github.com/marszzibros/AMPGANv3

03.
arXiv (quant-ph) 2026-06-12

Where a Quantum Reservoir Works: A Transferable Operating Band

arXiv:2606.13284v1 Announce Type: new Abstract: In quantum reservoir computing, a fixed quantum system transforms an input signal, while learning reduces to training a simple linear readout on its measured outputs. Since the quantum dynamics themselves are never optimized, the method is well suited to today's hardware. Yet these dynamics must still be chosen carefully, because their settings remain fixed throughout training and inference. It therefore remains an open question where, in its control space, a fixed quantum system learns well. We address this question for a dissipative reservoir by mapping performance over three central physical controls: the strength of the input drive, the coupling between neighboring qubits, and the rate of dissipation. Good performance concentrates in a single, well-defined operating region of this control space. This region transfers across tasks and reservoir initializations, and the same memory-defined regime persists under architectural changes. It is also mechanistically grounded, since it disappears whenever any of the mechanisms that create it is removed. Finally, the region can be located cheaply before any task is run, using a simple memory diagnostic.

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

Efficient, Robust, and Anti-Collusion Fingerprinting of Image Diffusion Models

Model fingerprinting, embedding user-specific identifiers (fingerprints) into generated outputs, has recently emerged as a popular solution to protect the intellectual property rights (IPR) of generative text-to-image (T2I) models and prevent unauthorized redistribution. In this work, we reveal a previously unexplored systematic vulnerability in existing generative model fingerprinting methods: they lack robustness against collusion attacks, where multiple attackers combine their models to remove or obscure the fingerprints. To address this issue, we take the first step towards a robust fingerprinting method for T2I models with anti-collusion capabilities. The proposed method encodes strings of bits, namely fingerprints, into the coefficients of a personalized normalization module (PNM) incorporated into T2I models, so that fingerprints can be reliably recovered from any generated image. To defend against collusion attacks and prevent unauthorized model redistribution, we introduce an anti-collusion mechanism based on lossless function-invariant parameter transformations. This mechanism significantly degrades the image generation quality of colluded models, making them effectively unusable. Moreover, our method allows developers to efficiently create multiple copies of fingerprinted T2I models by reparameterizing the PNM without the need for retraining. We also introduce a worst-case optimization strategy to improve robustness against model-level attacks. Our experiments demonstrate that the proposed method achieves high fidelity and robustness across multiple T2I image generation and editing tasks, with fingerprint extraction accuracy exceeding 99.5%. Compared with existing methods, our method demonstrates, for the first time, a notable proactive robustness to collusion attacks by significantly increasing the FID of colluded models.

05.
medRxiv (Medicine) 2026-06-24

Matrix matters: head-to-head concordance of serum and plasma for NULISAseq CNS Disease Panel

Blood-based proteomic profiling is now widely applied in neurodegenerative and neuroinflammatory disease, yet the choice between serum and plasma remains poorly characterised for high-multiplex platforms. Many legacy biobanks hold mainly serum, whereas most current NUcleic-acid-Linked Immuno-Sandwich Assay (NULISA) studies use plasma. We compared the 130-protein NULISAseq central nervous system (CNS) Disease Panel head-to-head in matched serum and plasma collected at the same draw from 62 participants (30 neurodegenerative, 19 demyelinating, 13 healthy controls). Agreement was measured with Spearman correlation (rho), Lin's concordance correlation coefficient (CCC), the intraclass correlation coefficient (ICC) and the mean paired serum-to-plasma difference (dNPQ). Concordance was moderate to high: 123 of 130 proteins reached significance and 18 reached rho >= 0.90, with a median rho of 0.72 (range 0.10-0.988). Proteins fell into three tiers. Cytoskeletal markers (NEFH rho=0.988; NEFL rho=0.947) and glial GFAP (rho=0.949, |dNPQ|

06.
medRxiv (Medicine) 2026-06-15

Data-Driven Stochastic Model for Detecting Patientswith Alzheimer's Disease

Alzheimer s disease (AD) is a critical neurological disorder that causes the brain to shrink and leads to the eventual death of brain cells, adversely affecting a person s ability to function. AD is a fast-growing disease in the United States and was the fifth leading cause of death among Americans 65 years of age or older in 2023. In the United States 6.9 million people aged 65 or older were diagnosed with AD, along with a high rate of undiagnosed patients. Thus, the objective of our study is to develop a real data-driven predictive model to identify a patient with AD based on eight risk factors: Age, Gender, ADAS-Cog13, Entorhinal, Fusiform, Intracranial Volume (ICV), Amyloid-Beta, and Tau Protein, with a high degree of accuracy. The quality of the model was evaluated using well-established and sophisticated statistical measures: the area under the receiver operating characteristic curve, calibration plot, Hosmer-Lemeshow goodness-of-fit test, and K-fold cross-validation. If a patient is given information on the above risk factors, our proposed binary logistic regression model can classify the patient as having AD or not with at least 98% accuracy.

07.
arXiv (math.PR) 2026-06-25

Breuer-Major Theorems for Hilbert Space-Valued Random Variables

arXiv:2405.11452v2 Announce Type: replace Abstract: Let $\{X_k\}_{k\in\mathbb{Z}}$ be a stationary Gaussian process with values in a separable Hilbert space $\mathcal{H}_1$, and let $G:\mathcal{H}_1\to\mathcal{H}_2$ be a measurable map into another separable Hilbert space $\mathcal{H}_2$. We derive a central limit theorem for the centered normalized partial sums of the Hilbert space-valued subordinated process $\{G[X_k]\}_{k\in\mathbb{Z}}$. Our result holds under either of two sets of sufficient conditions, formulated in terms of the transformation $G$ and the temporal and cross-sectional dependence structure of $\{X_k\}_{k\in\mathbb Z}$. These conditions coincide in finite dimensions but lead to genuinely different phenomena in the infinite-dimensional setting. The proof relies on the recently developed Fourth Moment Theorem on Hilbert spaces, leveraging tools from the infinite-dimensional Malliavin-Stein framework. We also provide continuous-time and quantitative versions of the central limit theorem. In a series of examples, we recover and strengthen limit theorems for a wide array of statistics relevant in functional data analysis, and present, as an application of our result, a novel limit theorem in the framework of neural operators.

08.
arXiv (math.PR) 2026-06-19

Extremal representations of functions of matrices and applications to multivariate prediction

arXiv:2606.19359v1 Announce Type: cross Abstract: Motivated by two seminal results of multivariate prediction theory by Helson and Lowdenslager and by Wiener and Masani we prove extremal representations of functions of matrices and derive their prediction-theoretic consequences. We also sketch a way to obtain matricial inequalities from our results. The main goal of the paper is the computation of the infimum of a set of values of the form $tr(A \Delta A^*)$, where $\Delta$ is a given non-negative Hermitian $n \times n$ matrix and the choices for $A$ exhauste a certain set of $n \times n$ matrices. In particular, we focus on norm-bounded unit spheres with certain types of properties of unitary invariance, what allows an application of the theory of majorization.

09.
arXiv (CS.CL) 2026-06-12

Shopping Reasoning Bench: An Expert-Authored Benchmark for Multi-Turn Conversational Shopping Assistants

Conversational shopping assistants now serve hundreds of millions of customers, yet no existing benchmark jointly evaluates the open-ended multi-turn reasoning, domain expertise, and criterion-level quality that real shopping conversations demand. Shopping reasoning is unique among language model applications. Unlike factual question answering or verifiable code generation, it requires balancing subjective preferences, budget constraints, and cross-product trade-offs across multi-turn dialogue, capabilities absent from previous e-commerce and general-purpose benchmarks. We introduce the Shopping Reasoning Bench, an expert-authored benchmark of 525 missions (232 single-turn, 293 multi-turn) with 10863 importance-weighted binary rubrics authored by retail domain experts. These criteria are organized under a taxonomy of five reasoning categories and fifteen subcategories covering diverse demands such as preference refinement, trade-off analysis, and compatibility assessment. An evaluation of nine models across three families (GPT, Claude, Gemini) shows that pass rates reach only 57–77% overall. On multi-turn missions, all models score 13–29 points lower on optional above-and-beyond criteria than on required ones, and performance degrades 4–18 points as conversations progress. These gaps show that current models handle basic shopping assistance but fall short of expert-level advice, making Shopping Reasoning Bench a challenging testbed for future shopping assistant development.

10.
arXiv (quant-ph) 2026-06-24

M{\o}lmer-S{\o}rensen gates in trapped-ions chains in the presence of correlated noise

arXiv:2606.23951v1 Announce Type: new Abstract: We analyze the impact of correlated laser frequency noise on M{\o}lmer-S{\o}rensen gates in qubit registers based on trapped-ion chains. Using perturbation theory, we calculate gate fidelities in the presence of noise with arbitrary power spectral density for different chain lengths and ion positions in the chain. With our approach, we account for simultaneous excitation of multiple phonon modes during gate operation. We find out that the impact of medium-frequency laser noise depends considerably on the positions of the ions in the chain. In contrast, low-frequency noise has similar effect for different chain lengths and ion positions.

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

Towards Leveraging AutoML for Sustainable Deep Learning: A Multi-Objective HPO Approach on Deep Shift Neural Networks

arXiv:2404.01965v3 Announce Type: replace-cross Abstract: Deep Learning (DL) has advanced various fields by extracting complex patterns from large datasets. However, the computational demands of DL models pose environmental and resource challenges. Deep shift neural networks (DSNNs) offer a solution by leveraging shift operations to reduce computational complexity at inference. Following the insights from standard DNNs, we are interested in leveraging the full potential of DSNNs by means of AutoML techniques. We study the impact of hyperparameter optimization (HPO) to maximize DSNN performance while minimizing resource consumption. Since this combines multi-objective (MO) optimization with accuracy and energy consumption as potentially complementary objectives, we propose to combine state-of-the-art multi-fidelity (MF) HPO with multi-objective optimization. Experimental results demonstrate the effectiveness of our approach, resulting in models with over 80\% in accuracy and low computational cost. Overall, our method accelerates efficient model development while enabling sustainable AI applications.

12.
Nature Biotechnology 2026-06-19

Efficient site-specific gene addition using R2 retrotransposons in tobacco and rice

作者:

Precise integration of multikilobase DNA fragments remains a major technical barrier in plants. Here we introduce non-long terminal repeat (non-LTR) R2 retrotransposons as a versatile system for targeted gene integration in plants. We reconstituted R2 activity in Nicotiana benthamiana and benchmarked insertion efficiency and fidelity using a TMV-based episomal reporter system. We demonstrate site-specific integration of GFP (2.2 kb) and recombinase-compatible landing pads (0.6 kb) into 28S rDNA arrays, with intact cassette insertion frequencies up to 75% and 53%, respectively. To temporally constrain donor availability and avoid DNA intermediates, we combined in planta effector expression with recombinant RNA virus-mediated donor delivery. We apply R2 retrotransposons for targeted insertion of resistance cassettes within the rDNA of rice callus, achieving integration efficiencies up to 17%. These results position R2 retrotransposons as a double-strand break-free system for RNA-templated insertion of multikilobase gene cassettes at rDNA loci, for safe-harbor trait stacking in plants with potential applications in crop improvement and synthetic biology. Retrotransposons are applied in plants for safe-harbor transgene integration.

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

One Polluted Page Is Enough: Evaluating Web Content Pollution in Generative Recommenders

Search-augmented LLMs increasingly mediate everyday consumer recommendations by retrieving live web content. This creates a new risk: generative recommenders may consume polluted web content, such as fake reviews and promotional pages crafted to mislead recommendations. We ask: to what extent do search-augmented LLMs become unwitting promoters of fake products when consuming polluted retrieval results? To answer this, we introduce FORGE (Fake Online Recommendations in Generative Environments), a benchmark for measuring fake-product promotion under controlled web-content pollution. Given an upstream search result, FORGE locally rewrites real products in retrieved web pages into fake ones to simulate web-content pollution, and measures how often the LLM recommends the fake product. FORGE covers 225 real-world products across 15 categories and 5 consumer scenarios. Across 12 commercial and open-weights LLMs, all models are vulnerable: a single polluted page yields fooled rates of up to 27%, while the full top-3 replacement raises this to 73.8%. Vulnerability varies substantially across categories, increasing when models lack stable prior knowledge of the relevant products. Reasoning does not mitigate this vulnerability; instead, it often generates spurious social proof to justify false recommendations. We evaluate three defenses: skepticism prompting and consensus filtering (over model priors or cross-document evidence). Skepticism can exacerbate vulnerability, much like reasoning, while filtering risks suppressing legitimate products. We release FORGE at https://github.com/leoluolol/forge-benchmark.

15.
arXiv (math.PR) 2026-06-24

Genealogical processes of sequential Monte Carlo methods and other non-neutral population models under rapid mutation

arXiv:2406.16465v3 Announce Type: replace Abstract: We show that genealogical trees arising from a broad class of non-neutral models of population evolution converge to the Kingman coalescent under a suitable rescaling of time. As well as non-neutral biological evolution, our results apply to genetic algorithms encompassing the prominent class of sequential Monte Carlo (SMC) methods. The time rescaling we need differs slightly from that used in classical results for convergence to the Kingman coalescent, which has implications for the performance of different resampling schemes in SMC algorithms. In addition, our work substantially simplifies earlier proofs of convergence to the Kingman coalescent, and corrects an error common to several earlier results.

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

LLMZero: Discovering Adaptive Training Strategies for RL Post-Training via LLM Agents

RL post-training strategies are dataset-dependent and reveal a recurring empirical pattern: capacity parameters accumulate monotonically across stages, while regularization parameters predominantly oscillate in response to shifting training dynamics. This distinction matters because fixed schedules commit all parameters to fixed trajectories and therefore cannot express the non-stationary exploration-exploitation tradeoffs that regularization must track; the principle provides actionable design rules for multi-stage training. We discover this through LLMZero, a system where LLM agents search over training trajectories via tree search, diagnosing pathologies at each checkpoint and proposing coordinated multi-parameter transitions. Across 4 diverse GRPO tasks, LLMZero discovers strategies that improve over the base model by 9% to 140% relative and over grid search by 6% to 15% relative, consistently outperforming random search and the skill-based agent. The structural principle transfers across tasks, providing an explanation for why discovered strategies take qualitatively different forms yet share similar parameter dynamics.

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

Accuracy and Satisfaction in Multi-Turn LLM Dialogues for NFR Assessment

arXiv:2606.24834v1 Announce Type: new Abstract: LLM-based dialogue assistants have become mainstream tools for software developers, yet current evaluation benchmarks focus exclusively on functional correctness. This leaves a critical gap in assessing the quality and accuracy of these conversations when handling Non-Functional Requirements (NFRs), which are inherently vague, context-dependent, and involve many parts of a program. Evaluating how well these systems support collaborative reasoning about NFRs requires methods that go beyond single-turn accuracy to capture both the correctness of the system's outputs and the quality of the multi-turn interaction. In this paper, we investigate the accuracy and quality of multi-turn conversations between developers and an LLM-based agent in the domain of Health Insurance Portability and Accountability Act (HIPAA) regulatory compliance. We hired 49 programmers to interact with GitHub Copilot to assess 148 HIPAA-derived NFRs against the iTrust codebase, a system designed to comply with HIPAA regulations, across three dimensions: requirement satisfaction level, reasoning, and code localization. We find that developers tend to agree with LLM assessments, but accuracy against expert ground truth is low. We model user satisfaction and find that longer system responses and more information-providing turns negatively affect user satisfaction, whereas proactive interactions positively affect it. Our findings provide insights for designing LLM-based dialogue systems that support NFR assessment.

18.
arXiv (math.PR) 2026-06-25

Pointwise Hurst Estimation via Scale Accumulation: A Noise-Robust Approach for Rough Volatility

arXiv:2606.25771v1 Announce Type: cross Abstract: We introduce an estimator for the pointwise, time-varying Hölder exponent (Hurst parameter) of a stochastic process, based on the geometry accumulation integral G_Lambda(t) = integral from Lambda to 1 of |eth_s X(t)| s^{-1} ds, where eth_s X(t) = (X(t+s)-X(t))/s is the scale derivative at resolution s. We prove consistency, noise robustness with explicit threshold Lambda* = sigma^{1/H}, and a CLT at rate (log Lambda)^{-1/2}. The estimator is pointwise in time, defined at finite resolution, and eliminates microstructure noise by scale separation. Existing estimators give a global H from integrated variance; this gives a time-varying H(t) directly from the price path.

19.
medRxiv (Medicine) 2026-06-15

SPIRIT-CONSORT-ELM: Element-Level Assessment of Randomized Controlled Trial Reporting Using Large Language Models

Randomized controlled trials (RCTs) play a central role in assessing the benefits and harms of interventions. Incomplete reporting in RCT publications can compromise the verifiability and usefulness of RCTs. SPIRIT and CONSORT reporting guidelines aim to improve the completeness of RCT protocols and results publications, respectively. However, many RCTs are not reported completely. Checking manuscripts automatically could help authors improve the completeness of reports prior to publication. We previously annotated SPIRIT-CONSORT-TM, a corpus of 200 articles (comprising 100 protocol-results publication pairs) using 83 checklist items drawn from SPIRIT 2013 and CONSORT 2010. We also trained machine learning models to automatically assess reporting at the item level. Each checklist item can include multiple constituent elements (i.e., specific details required for that item), and an item might be considered fully reported when all of its elements are present. However, prior work does not explicitly capture or evaluate reporting at the element level. To address this gap, we extended SPIRIT-CONSORT-TM by incorporating element-level annotations and using them to assess reporting completeness (SPIRIT-CONSORT-ELM). We formulated element-level assessment as a machine reading comprehension task, operationalized through 119 questions, where each question targets a specific reporting element within a checklist item. Using the 200 articles included in SPIRIT-CONSORT-TM, two annotators independently answered 119 questions for 50 articles (25 protocol-results pairs) and resolved any discrepancies through discussion; the remaining 150 articles (75 protocol-results pairs) were assessed by a single annotator. We then developed an automated pipeline for element-level assessment using SPIRIT-CONSORT-ELM. The pipeline first applies a PubMedBERT-based model to identify sentences containing item-level reporting information, then it uses a generative large language model (LLM; GPT-5) with chain-of-thought reasoning to answer element-level questions based on the retrieved evidence. Agreement between the two annotators was high (Gwet's AC1: 0.782) and our pipeline achieved high accuracy in identifying element-level reporting evidence (F1: 0.822, Gwet's AC1: 0.796). Ablation studies indicate that chain-of-thought reasoning and the inclusion of illustrative in-context examples modestly improve LLM performance on the machine reading comprehension task. SPIRIT-CONSORT-ELM provides a benchmark for evaluating reporting guideline completeness at the element level, enabling assessment of RCT transparency beyond the simple presence or absence of checklist items and is publicly available at https://osf.io/kznx4/. The automated pipeline establishes a robust baseline for assessing RCT reporting and demonstrates potential as a practical aid for authors, reviewers, and editors to identify and address gaps in completeness and transparency of RCT reports.

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

Bayesian 3D Steerable CNNs: Enabling Equivariance and Uncertainty Quantification Simultaneously

arXiv:2606.15479v1 Announce Type: cross Abstract: Steerable convolutional neural networks (Steerable-CNNs) guarantee SE(3)-equivariance by parameterizing kernels as linear combinations of steerable basis functions, but their deterministic nature precludes uncertainty quantification - limiting their use in settings where confidence estimates are essential. We propose a Bayesian Steerable-CNN that places posterior distributions over the basis coefficients, yielding stochastic kernels while preserving equivariance exactly. The loss function of the model is obtained via variational inference and minimized by Bayes-by-Backpropagation. The framework admits a decomposition of predictive uncertainty into epistemic and aleatoric components. Empirically, the model attains competitive classification accuracy alongside an expected calibration error of 0.0263 and outperforms its deterministic counterpart by up to 6.17% under distributional shift induced by additive Gaussian noise. Furthermore, we leverage the model's uncertainty estimates to enhance its performance significantly, achieving a notable gain - approximately 4% higher accuracy across 84% of the test dataset. A statistically significant negative correlation between epistemic uncertainty and prediction error confirms that the learned posterior variance is semantically meaningful. The framework unifies Bayesian uncertainty quantification with the inductive bias of equivariant CNNs.

21.
arXiv (CS.CV) 2026-06-16

Look Again Before You Abstain:Budgeted Conformal Evidence Acquisition for Reliable Vision-Language Model

Large vision-language models (LVLMs) hallucinate: they assert visual details that the image does not support. A principled remedy is selective prediction with a distribution-free guarantee-verify each claim and abstain when the claim is not grounded, so that the hallucination rate among asserted claims is provably bounded. We show, however, that this guarantee is bought at a brutal price: to keep the hallucination rate below $5\%$ on a balanced object-existence benchmark, a state-of-the-art conformal filter must abstain on more than $80\%$ of claims. We argue that abstention is wasteful when more visual evidence is cheaply available, and introduce Budgeted Conformal Evidence Acquisition (BCEA), which replaces the binary answer/abstain decision with a three-way choice: answer, abstain, or acquire additional visual evidence by re-examining the image (zooming, cropping, or applying a claim-specific intervention) under a bounded compute budget. We make two observations. First, acquisition that is plugged naively into a calibrated filter breaks the statistical guarantee – realized risk overshoots the target by up to $17$ points – because the acquisition step destroys the exchangeability that conformal calibration relies on. Second, folding the entire acquisition policy into the score function and re-calibrating on post-acquisition scores restores the finite-sample guarantee while still recovering coverage. BCEA further uses structured, claim-type-specific interventions. Across the POPE benchmark and COCO-constructed existence and spatial-relation claims, on four open VLMs, BCEA controls the hallucination rate at the target level and consistently improves coverage over a guaranteed-abstention baseline.

22.
arXiv (CS.LG) 2026-06-15

Diffusion Policy Optimization without Drifting Apart

arXiv:2606.13795v1 Announce Type: new Abstract: RL post-training has become increasingly pivotal for improving diffusion policies, but existing diffusion policy-gradient methods are often unstable and cannot achieve reliable policy improvement. We identify the cause as the double-drift phenomenon: optimizing a variational surrogate can let the ELBO separate from the true log-likelihood, which then makes the resulting proxy policy gradient misaligned with the true policy gradient of expected return. We propose DiPOD, a diffusion policy optimization framework that maintains tight-bound behavior throughout training by interleaving self-distillation with policy-improving gradient updates. This leads to a simple and practical algorithm: augmenting each diffusion policy-gradient update with an on-policy ELBO regularizer. Across diffusion language model post-training and continuous-control diffusion policies, DiPOD substantially stabilizes training and reaches higher rewards than previous methods.

23.
arXiv (CS.LG) 2026-06-12

Physics-Informed Neural Networks for Chemotherapy Pharmacokinetics: Benchmarking the Clinical Estimator and Exposing Parameter Identifiability

arXiv:2606.12658v1 Announce Type: new Abstract: Physics-Informed Neural Networks (PINNs) are an attractive tool for partial-observation problems in biology, where the governing dynamics are known but some compartments cannot be measured. Chemotherapy pharmacokinetics (PK) is a clean instance: drug concentration in plasma is routinely measured, but concentration in tissue – which determines tumour kill and off-target toxicity – is not. We benchmark a PINN against the standard clinical baseline (nonlinear least-squares on the analytical biexponential plasma solution, hereafter NLS) and a physics-agnostic neural baseline (a data-only MLP) on two PK problems. On the linear two-compartment problem, NLS is near-optimal; the PINN matches it to within a small constant factor while also producing the tissue curve in a single training pass, whereas the data-only MLP fails on tissue by roughly 10x. On a Michaelis-Menten extension (saturable elimination), the biexponential closed form no longer exists, so NLS is mis-specified and silently returns meaningless rate constants. The PINN instead exposes a deeper fact: the Michaelis-Menten two-compartment model is non-identifiable from plasma alone, and the PINN reports this honestly by converging to a basin with k12 -> 0. Adding two sparse tissue observations largely resolves identifiability: across five seeds the PINN recovers k21 to within 1% of truth and Vmax, Km to within one standard-deviation bar, while k12 moves in the correct direction (0.02 -> 0.82) but remains ~2 sigma below truth – a recovery the closed-form NLS estimator cannot attempt at all, because its biexponential ansatz describes only plasma. Our claim is not that PINNs beat NLS. It is that PINNs offer a uniform recipe that ties the textbook estimator on the textbook problem, exposes structural identifiability that the textbook estimator hides, and absorbs heterogeneous measurements within a single loss.

24.
arXiv (CS.AI) 2026-06-12

APCyc: Property-Informed Design of Cyclic Peptides via Automated Cyclization

arXiv:2606.12991v1 Announce Type: new Abstract: Cyclic peptides represent a promising class of therapeutic compounds in modern drug discovery, often offering improved stability and binding affinity. However, the de novo design of cyclic peptides remains challenging because methods must identify pocket-adaptive cyclization patterns and linkage sites while simultaneously controlling drug-relevant properties. This challenge is particularly pronounced for recent generative models trained predominantly on linear peptide data, which may fail to capture cyclization-specific constraints. To address the limitation, we introduce APCyc, a target-aware de novo cyclic peptide generation framework that explicitly models cyclization and jointly optimizes multiple essential physicochemical properties. By using an expanded residue vocabulary and explicitly encoding cyclization-site and linkage-type information, APCyc learns cyclization-aware representations and leverages Bayesian posterior guidance to steer sampling toward cyclic peptides satisfying multiple property objectives. Experimental results demonstrate that our model learns target-dependent cyclization preferences, and enables effective and controllable multi-property optimization for cyclic peptide design. The source code of this paper is available at https://github.com/HKUSTGZ-ML4Health-Lab/APCyc.

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

Stop When Further Reasoning Won't Help: Attention-State Adaptive Generation in Reasoning Models

By incorporating test-time compute scaling, large reasoning models (LRMs) can solve complex problems through explicit chain-of-thought (CoT) reasoning processes. However, they often suffer from overthinking, resulting in redundant token outputs and degraded accuracy. Current methods to mitigate this issue remain limited: training-based approaches require substantial computational resources, while training-free methods rely on well-crafted prompts or unreliable confidence signals. In this work, we investigate early stopping from the perspective of attention distributions and propose a simple method, ASAG, which infers the model's reasoning state and adaptively adjusts the generation strategy. The proposed framework is training-free and plug-and-play, enabling seamless integration into existing LRMs. Extensive experiments on nine benchmarks demonstrate consistent improvements across mainstream LRMs with varying parameter scales, including the DeepSeek-R1-Distill and Qwen3 series. Specifically, ASAG improves average accuracy by 3.2% while reducing the number of generated tokens by nearly 40% across all reasoning tasks on Qwen3-8B.