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01.
arXiv (math.PR) 2026-06-18

On a class of unbalanced step-reinforced random walks

arXiv:2504.14767v4 Announce Type: replace Abstract: A step-reinforced random walk is a discrete-time stochastic process with long-range dependence. At each step, with a fixed probability $\alpha$, the so-called positively step-reinforced random walk repeats one of its previous steps, chosen randomly and uniformly from its entire history. Alternatively, with probability $1-\alpha$, it makes an independent move. For the so-called negatively step-reinforced random walk, the process is similar, but any repeated step is taken with its direction reversed. These random walks have been introduced respectively by Simon (1955) and Bertoin (2024) and are sometimes refered to the self-confident step-reinforced random walk and the counterbalanced step-reinforced random walk respectively. In this work, we introduce a new class of unbalanced step-reinforced random walks for which we prove the strong law of large numbers and the central limit theorem. In particular, our work provides a unified treatment of the elephant random walk introduced by Schutz and Trimper (2004) and the positively and negatively step-reinforced random walks.

02.
arXiv (CS.AI) 2026-06-25

WinDOM: Self-Family Distillation for Small-Model GUI Grounding

arXiv:2606.25964v1 Announce Type: new Abstract: Small ($\sim$2B) GUI-grounding agents are attractive for on-device deployment, accessibility tooling, and low-cost iteration, but at this scale they face two open recipe questions: how to obtain bounding-box training data without expensive human annotation, and how to combine supervised fine-tuning with reinforcement learning. We address both, with the explicit goal of pushing small-model performance rather than scaling up. WinDOM is a $54{,}425$-record grounding corpus harvested by driving an open-source Windows 11 web reimplementation under headless Playwright, with bounding boxes read directly off the DOM and no OCR or human annotation. Self-Family Distillation (SFD) is a single rejection-sampling cold-start parameterised only by the teacher choice: either an EMA of the student (no external model) or a frozen larger same-family teacher. We then treat the saturation depth of the SFD cold-start as an explicit GRPO hyperparameter. On a Qwen3.5-2B student, the under-saturated cold-start is a better GRPO initialiser than the converged one: SFD-4B with Early-init RL gains $+5.4$ OOD-mean ($+3.5$ ScreenSpot-Pro, $+7.0$ OSWorld-G, $+5.8$ ScreenSpot-V2) over the base. The same-size EMA mode lands within roughly one OOD-mean point of the cross-size $4$B variant ($65.2$ vs $66.3$) without an external teacher.

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

DiT-JSCC: Rethinking Deep JSCC with Diffusion Transformers and Semantic Representations

Generative joint source-channel coding (GJSCC) has emerged as a new Deep JSCC paradigm for achieving high-fidelity and robust image transmission under extreme wireless channel conditions, such as ultra-low bandwidth and low signal-to-noise ratio. Recent studies commonly adopt diffusion models as generative decoders, but they frequently produce visually realistic results with limited semantic consistency. This limitation stems from a fundamental mismatch between reconstruction-oriented JSCC encoders and generative decoders, as the former lack explicit semantic discriminability and fail to provide reliable conditional cues. In this paper, we propose DiT-JSCC, a novel GJSCC backbone that can jointly learn a semantics-prioritized representation encoder and a diffusion transformer (DiT) based generative decoder, our open-source project aims to promote the future research in GJSCC. Specifically, we design a semantics-detail dual-branch encoder that aligns naturally with a coarse-to-fine conditional DiT decoder, prioritizing semantic consistency under extreme channel conditions. Moreover, a training-free adaptive bandwidth allocation strategy inspired by Kolmogorov complexity is introduced to further improve the transmission efficiency, thereby indeed redefining the notion of information value in the era of generative decoding. Extensive experiments demonstrate that DiT-JSCC consistently outperforms existing JSCC methods in both semantic consistency and visual quality, particularly in extreme regimes.

04.
arXiv (math.PR) 2026-06-11

Arrangements of Consecutive Numbers in Mallows Permutations

arXiv:2606.12410v1 Announce Type: cross Abstract: We study the random variable that counts the number of specific arrangements of clustered consecutive numbers in permutations under the Mallows distribution. We provide an asymptotic expression for the expected value of this random variable. This result extends and tightens the previously known result by Pinsky (2022) concerning clustered consecutive numbers in Mallows permutations. Moreover, we identify a range of parameters for which the distribution of the number of arrangements of clustered consecutive numbers in Mallows permutations is close to a Poisson distribution.

05.
arXiv (CS.CV) 2026-06-18

Technical Report for ICRA 2026 GOOSE 2D Fine-Grained Semantic Segmentation Challenge: Leveraging DINOv3 for Robust Outdoor Scene Understanding in Field Robotics

The GOOSE 2D Fine-Grained Semantic Segmentation Challenge at the ICRA 2026 Workshop on Field Robotics evaluates dense semantic segmentation of off-road imagery over a fine-grained taxonomy of 64 classes and 11 evaluated non-void coarse categories. We present the first-place solution to this challenge. Our solution comprises two complementary improvements: (a) a network-level design that combines a self-supervised DINOv3 ViT-L/16 backbone, a ViT-Adapter, and a Mask2Former mask-classification decoder, together with a coarse-category auxiliary loss on the global [CLS] token; and (b) an inference-time aggregation strategy based on multi-scale and horizontal-flip test-time augmentation and an ensemble of the top three checkpoints selected using Codabench scores. Our method achieves an official composite score of 76.57%, consisting of 69.32% fine-class mIoU and 83.81% category-level mIoU, and ranks first on the final phase leaderboard: www.codabench.org/competitions/14257/#/results-tab.

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

Controllable Quantum Memory Capacity in Quantum Reservoir Networks with Tunable partial-SWAPs

arXiv:2605.12713v3 Announce Type: replace-cross Abstract: In the field of quantum reservoir computing (QRC), many different computational models and architectures have been proposed. From these models, we identify feedback-based models – which use a feedback mechanism to re-embed classical measurements from the QRC – and recurrent models – which use a multi-register approach with memory and readout qubits – as the two major competing architectures that have been discussed and validated on hardware. In this paper, we advance upon the recurrent architectures, which employ a two register approach to endow the QRC with a fading memory. While these approaches have been validated on hardware and have demonstrated great real-world performance on noisy-intermediate-scale-quantum (NISQ) quantum processing units (QPUs), the exact mechanism through which the memory capacity arises is not completely understood or fully controllable. With this, we augment the recurrent approaches and present a hardware-realizable mechanism, which we call a tunable partial-SWAP, that allows for the direct control of the rate of memory dissipation from a QRN implemented on a gate-based QPU. The theory behind this mechanism is discussed in terms of a controlled amplitude-damping channel and validation experiments using a randomized short-term memory capacity (STMC) recall benchmark and the NARMA-5 dataset are conducted using simulation and IBM QPUs, respectively.

07.
arXiv (CS.AI) 2026-06-18

The More the Merrier: Combining Properties for ABox Abduction under Repair Semantics for ELbot

arXiv:2606.19197v1 Announce Type: cross Abstract: Abduction is a central approach to explain missing entailments from a knowledge base by providing a hypothesis, that would, if added to the knowledge base, make the missing entailment become true. Abduction under repair semantics has recently been investigated in detail, where several desirable properties and optimality criteria were considered, such as signature-restrictions and minimality in size and of introduced conflicts. Naturally, hypotheses that satisfy more than one of these properties or combine a property with an optimality criterion would be even more desirable for applications. So far, such hypotheses have not been investigated in the literature. In the present paper, we consider the ABox abduction problem for hypotheses satisfying more than one property or additional optimality criteria, for EL_bot under brave and AR semantics. Our main observation is that often requiring additional properties for hypotheses does not lead to an increase of complexity.

08.
arXiv (quant-ph) 2026-06-12

Resourcefulness of non-classical continuous-variable quantum gates

arXiv:2410.09226v4 Announce Type: replace Abstract: In continuous-variable quantum computation, identifying key elements that enable a quantum computational advantage is a long-standing issue. Starting from the standard results on the necessity of Wigner negativity, we develop a comprehensive and versatile approach in which the techniques of $(s)$-ordered quasiprobabilities are exploited to provide rigorous statements on the simulability of photonic quantum circuits consisting of previously characterized gates and thereby identifying the contribution of each quantum gate to the potential achievement of quantum computational advantage. This is achieved by means of an analysis of the so-called transfer function, allowing us to highlight the resourcefulness of a gate set. As such this technique can be straightforwardly applied to current continuous-variables quantum circuits, while also constraining the tolerable amount of losses above which any potential quantum advantage can be ruled out. We use $(s)$-ordered quasiprobability distributions on phase-space to capture the non-classical features in the protocol, and focus our technique entirely on the ordering parameter $s$. This allows us to highlight the resourcefulness and robustness to loss of a universal set of unitary gates comprising three distinct Gaussian gates and any non-Gaussian unitary gate, providing important insight on the role of non-Gaussianity.

09.
arXiv (CS.LG) 2026-06-15

Utility-Constrained Policy Optimization

arXiv:2606.14029v1 Announce Type: new Abstract: Constrained MDPs (CMDPs) are a widely adopted framework for incorporating safety into RL agents; however, the framework does not support risk-sensitive constraints. This can be problematic: For example, CMDPs allow for optimal solutions that, in order to satisfy the risk-neutral constraints, mix infrequent catastrophic behaviors and frequent, overly conservative ones. Moreover, prior empirical results suggest that enforcing stricter, risk-sensitive constraints can improve performance even under risk-neutral evaluation. The natural framework to incorporate risk-sensitive constraints is utility-constrained MDPs (UCMDPs), but no practical solutions for this problem existed. In this work, we introduce a simple yet powerful methodology for UCMDPs and constrained RL. Besides allowing for risk-sensitive constraints, our framework does not require us to fix constraint limits in advance of training the agent, provided that a sensible range is known. This increases policy flexibility and, in practice, allows for adjustments to these limits at no extra training cost. Besides benefiting from the generality of the framework, our agent shows strong performance in practice, consistently matching or outperforming existing baselines in several Safety Gymnasium benchmark tasks.

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

The Almost Intelligent Revolution: Options for Scaling Up Deliberation and Empowering People with AI

The increasing prominence of Large Language Models (LLMs) in public discourse presents both opportunities and challenges for democratic deliberation. While red teaming strategies help mitigate specific risks, broader concerns persist regarding linguistic constraints, biases, and the sycophantic tendencies of LLMs. This chapter explores how LLMs can be used to significantly scale up and democratise deliberation, particularly in fostering inclusivity and empowering traditionally marginalised groups. Drawing on concepts from Systemic-Functional Linguistics, the chapter examines how variations across language users (for example, with respect to socio-demographic groups) and across language use (for example, with respect to communicative functions) shape participation in AI-supported deliberation. The chapter presents AI-driven deliberation studies and assesses their potential to scaffold argumentation, enhance access, and reduce the influence of exclusionary linguistic norms and biases which are embedded in prestigious registers. At the same time, the chapter cautions against both overclaiming, which leads to unrealistic expectations, and underclaiming, which risks missed opportunities for AI-assisted engagement. The chapter concludes by identifying future research directions to maximise the democratic potential of AI-assisted participation while embedding ethical safeguards to counteract the reproduction of linguistic inequalities.

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

DIPHINE: Diffusion-based $\Phi$-ID Neural Estimator

arXiv:2606.18997v1 Announce Type: new Abstract: Uncovering the true informational architecture of real-world complex systems requires disentangling how their components uniquely store, redundantly share, and synergistically integrate information over time. Integrated Information Decomposition ($\Phi$ID) is a framework for decomposing the information dynamics of multivariate systems into sixteen non-overlapping atoms that characterize redundant, unique, and synergistic modes of information storage, transfer, and integration. Existing methods to compute $\Phi$ID are restricted to Gaussian or discrete systems, preventing its application to continuous non-Gaussian dynamical systems. We address this limitation by proposing DIPHINE (Diffusion-based $\Phi$-ID Neural Estimator), the first neural estimator that leverages score-based diffusion models to jointly estimate all the mutual information terms required by $\Phi$ID from a single amortized network, recovering the sixteen atoms through Möbius inversion. We provide a theoretical analysis of error propagation through the inversion, showing that the Jacobian of the mapping from mutual informations to atoms is integer-valued and that the synergy-to-synergy atom is provably the hardest to estimate. We demonstrate accurate recovery of ground-truth atoms on synthetic benchmarks, superior performance compared to established mutual information estimators, and the ability to extract physiologically interpretable information-dynamic structure on an application involving real data without any distributional assumptions.

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

Stabilizing Black-Box Prompt Optimization with Textual Regularization and Signal Aggregation

arXiv:2507.09839v2 Announce Type: replace Abstract: An increasing number of NLP applications interact with large language models (LLMs) through black-box APIs, making prompt engineering critical for controlling model behavior. Recent Automatic Prompt Optimization (APO) methods iteratively refine prompts using model-generated critiques (often called textual gradients), but they predominantly optimize from failures and underutilize information contained in correct predictions, leading to instability and semantic drift. We propose TRAS (Textual Regularization with Aggregated Signals), a feedback-centric framework that is plug-and-play with existing APO search backbones. It retains the standard textual gradient signal from prior work for error correction and introduces a complementary textual regularizer derived from successful predictions to preserve beneficial prompt components. Because both signals are stochastic and can be noisy, we further introduce Monte Carlo Signal Aggregation (MCSA), which samples multiple gradients or regularizers and aggregates them into a single actionable directive, emphasizing consistent, actionable advice while filtering out outliers. Motivated by rapid model churn, we also formalize Automatic Prompt Migration (APM), the practical problem of adapting an expert prompt across model versions or API providers without losing critical instructions. Across standard APO and APM scenarios, our approach consistently outperforms strong baselines, yielding higher accuracy, faster convergence, and lower query cost, while substantially reducing the degradation observed under naive prompt migration.

13.
arXiv (quant-ph) 2026-06-15

Efficient Simulation of Szegedy Quantum Walk Formulations and Algorithms

arXiv:2606.14226v1 Announce Type: new Abstract: Quantum walks provide a versatile framework for quantum algorithms across a wide range of applications. We develop efficient classical simulation methods for Szegedy quantum walks that avoid explicit construction of the full unitary evolution operator. Unlike previous approaches restricted to a particular walk formulation, our framework is built from fundamental update and reflection operators, enabling the simulation of a broader class of Szegedy walk formulations. We further extend these methods to phase-estimation-based algorithms coupled to the walk, including implementations suitable for large sparse graphs. The resulting methods achieve optimal $O(N^2)$ complexity for dense graphs with $N$ nodes. For sparse graphs, the computational cost scales linearly with the number of edges, which is $O(N)$ in many cases. We implement the framework in the Python package SQWLib and illustrate its capabilities through simulations of representative algorithms, including quantum simulated annealing and quantum search on graphs. These results provide a practical tool for studying Szegedy-walk-based algorithms numerically beyond purely analytical treatments.

14.
arXiv (quant-ph) 2026-06-11

Mixed-State Topological Order under Coherent Noise

arXiv:2411.03441v2 Announce Type: replace Abstract: Mixed-state phases of matter under local decoherence have recently garnered significant attention due to the ubiquitous presence of noise in current quantum processors. One of the key issues is understanding how topological quantum memory is affected by realistic coherent noise, such as random rotation noise and amplitude-damping noise. In this work, we investigate the intrinsic error threshold of the two-dimensional toric code (TC), a paradigmatic topological quantum memory, under these types of coherent noise by employing both analytical and numerical methods based on the doubled-Hilbert-space formalism. A connection between the mixed-state phase of the decohered TC and a non-Hermitian Ashkin-Teller-type statistical-mechanics model is established, and the mixed-state phase diagrams under the coherent noise are obtained. We find remarkable stability of mixed-state topological order under random rotation noise with axes near the $Y$-axis of qubits. We also identify intriguing extended critical regions at the phase boundaries, highlighting a connection with non-Hermitian physics. We argue that these phase boundaries provide upper bounds for the intrinsic error threshold, beyond which quantum error correction becomes impossible. We complement these findings by estimating the error thresholds for random rotation noise under standard quantum error correction, thereby providing lower bounds on the intrinsic error threshold.

15.
arXiv (math.PR) 2026-06-16

Phase Transition in Convex Relaxations for Graph Alignment

arXiv:2606.15581v1 Announce Type: cross Abstract: We study the graph alignment problem for correlated Gaussian Orthogonal Ensemble (GOE) matrices, where the goal is to recover a hidden vertex permutation given two correlated symmetric Gaussian matrices $(A, B)$ with correlation $1/\sqrt{1+\sigma^2}$. While the maximum likelihood estimator is information-theoretically optimal, its computation, which reduces to a quadratic assignment problem, is intractable. Motivated by this, we analyze convex relaxations based on minimizing $\|AX - XB\|_F$ over the set of doubly stochastic matrices and the unit hypercube. We show that when the correlation parameter satisfies $\sigma = o(n^{-1/2}/\log^4 n)$, the solution of either relaxation $(X^\star)$ concentrates around the ground-truth permutation matrix $(\Pi^\star)$, i.e., $\|X^\star-\Pi^\star\|_F^2 = o(n)$, implying recovery of all but a vanishing fraction of vertices after simple post-processing. Combined with existing lower bounds, our results precisely characterize that $\|X^\star-\Pi^\star\|_F^2$ transitions from $o(n)$ for $\sigma = \tilde{o}(n^{-1/2})$ to $\Omega(n)$ for $\sigma = \tilde{\Omega}(n^{-1/2})$. In doing so, our analysis significantly tightens prior results and extends them beyond doubly stochastic relaxations.

16.
arXiv (quant-ph) 2026-06-25

Modelling the Impact of Device Imperfections on Electron Shuttling in SiMOS devices

arXiv:2512.03853v3 Announce Type: replace Abstract: Extensive theoretical and experimental work has established high-fidelity electron shuttling in Si/SiGe systems, whereas demonstrations in Si/SiO2 (SiMOS) remain at an early stage. To help address this, we perform full 3D simulations of conveyor-belt charge shuttling in a realistic SiMOS device, building on earlier 2D modelling. We solve the Poisson and time-dependent Schrodinger equations for varying shuttling speeds and gate voltages, focusing on potential pitfalls of typical SiMOS devices such as oxide-interface roughness, gate fabrication imperfections, and charge defects along the transport path. The simulations reveal that for low clavier-gate voltages, the additional oxide screening in multi-layer gate architectures causes conveyor-belt shuttling to collapse to the bucket-brigade mode, inducing considerable orbital excitation in the process. Increasing the confinement restores conveyor-belt operation, which we find to be robust against interface roughness, gate misalignment, and charge defects buried in the oxide. However, our results indicate that defects located at the Si/SiO2-interface can induce considerable orbital excitation. For lower conveyor gate biases, positive defects in the transport channel can even capture passing electrons. Hence we identify key challenges and find operating regimes for reliable charge transport in SiMOS architectures.

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

FunPiQ: A New Benchmark for Pixel-Level Quality Assessment in Fundus Images

Color fundus photography (CFP) is the most common ophthalmic imaging modality for large-scale screening. However, it is highly susceptible to degradations, making robust fundus image quality assessment (FIQA) crucial. The criteria for what constitutes high-quality at the image level vary across clinical tasks, making FIQA dependent on expert knowledge. This motivated the development of automated methods and datasets. While existing datasets aim to standardize image-level quality, their criteria often differ. Furthermore, image-level labels preclude the quantitative evaluation of localized degradations, which is essential for trustworthy FIQA. We argue that pixel-level FIQA based on anatomical visibility represents a more task-agnostic, explainable approach. In this work, we introduce FunPiQ, the first FIQA benchmark to provide pixel-level quality annotations. In addition, we propose EFIQA-CP, an explainable-by-design (EBD) method that uses quality pseudo-labels based on anatomical visibility to train a CNN via Non-Negative Positive-Unlabeled learning. Extensive evaluations of classification methods with post-hoc explanations, anomaly detection methods, and EBD methods demonstrate the superior performance of the last and, particularly, of EFIQA-CP.

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

Tangram: Unlocking Non-Uniform KV Cache Compression for Efficient Multi-turn LLM Serving

arXiv:2606.06302v2 Announce Type: replace Abstract: Multi-turn LLM serving accumulates dialogue history whose Key-Value (KV) cache grows with every turn and every user, quickly exceeding the model weights themselves and making memory – not compute – the binding constraint on throughput. Non-uniform KV compression, which allocates heterogeneous budgets across attention heads, preserves accuracy far better than uniform schemes, yet remains impractical: modern serving stacks assume identical KV lengths across heads, so heterogeneity traps freed memory as page fragmentation, spends up to 25% of prefill time reclaiming scattered pages, and skews GPU workloads that inflate decode latency by up to $1.7\times$ or burn 15–20% of each decode step on re-planning. We observe that this heterogeneity need not be discovered at runtime: head-wise retention follows a two-level structural regularity – an input-invariant head ranking with narrowly bounded per-head ratios – that can be calibrated offline from as few as 50 samples. Building on this insight, we present Tangram, a serving framework that statically resolves what prior systems handle dynamically: Budget Reservation fixes each head's post-compression footprint at scheduling time, eliminating page reclamation; Ragged Paging clusters similar-budget heads into independent page tables, turning fragmentation into reclaimable memory; and Ahead-of-Time Load Balancing precomputes balanced GPU partitions with zero runtime planning. Implemented on vLLM, Tangram serves as a drop-in substrate for existing non-uniform compression methods, matching their accuracy while improving end-to-end throughput by up to $2.6\times$ over the full-KV baseline. Our implementation is publicly available at https://github.com/aiha-lab/TANGRAM.

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

CADO: From Imitation to Cost Minimization for Heatmap-based Solvers in Combinatorial Optimization

arXiv:2602.08210v2 Announce Type: replace Abstract: Heatmap-based solvers have emerged as a promising paradigm for Combinatorial Optimization (CO). However, we argue that the dominant Supervised Learning (SL) training paradigm suffers from a fundamental objective mismatch: minimizing imitation loss (e.g., cross-entropy) does not guarantee solution cost minimization. We dissect this mismatch into two deficiencies: Decoder-Blindness (being oblivious to the non-differentiable decoding process) and Cost-Blindness (prioritizing structural imitation over solution quality). We empirically demonstrate that these intrinsic flaws impose a hard performance ceiling. To overcome this limitation, we propose CADO (Cost-Aware Diffusion models for Optimization), a streamlined Reinforcement Learning fine-tuning framework that formulates the diffusion denoising process as an MDP to directly optimize the post-decoded solution cost. We introduce Label-Centered Reward, which repurposes ground-truth labels as unbiased baselines rather than imitation targets, and Hybrid Fine-Tuning for parameter-efficient adaptation. CADO achieves state-of-the-art performance across diverse benchmarks, validating that objective alignment is essential for unlocking the full potential of heatmap-based solvers.

20.
bioRxiv (Bioinfo) 2026-06-14

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

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

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

Physics-Aware Auxiliary Losses Improve Out-of-Distribution Generalization of a GNN Synthesizability Filter

arXiv:2606.12651v1 Announce Type: new Abstract: Machine-learning drug-discovery pipelines increasingly rely on generative models that propose molecules far from the data used to train downstream synthesizability filters. Existing filters (SAScore, SCScore, RAscore, DeepSA) are purely statistical and degrade in exactly this out-of-distribution (OOD) regime. We ask whether cheap, closed-form physical priors, used as auxiliary supervision on a graph neural network (GNN), improve OOD generalization. We add two auxiliary losses to a GINE backbone: a topological complexity regression supervised by the Bertz index, and a strain-energy soft penalty supervised by MMFF94 force-field energy. On a 65,177-molecule corpus (HIV, Tox21, COCONUT) labeled by SAScore thresholds we reproduce a strong in-distribution baseline, then evaluate a 4-way ablation (baseline / +complexity / +strain / +both) on a single-source OOD split (train on drug-like HIV+Tox21, test on COCONUT natural products), repeated over 5 seeds with paired bootstrap confidence intervals. All three physics-aware variants give a small but statistically significant OOD improvement over the baseline (mean OOD AUC 0.9774): +complexity Delta = +0.0060 (95% CI [+0.0023, +0.0102]), +strain Delta = +0.0032 ([+0.0008, +0.0052]), +both Delta = +0.0066 ([+0.0038, +0.0093]); every interval excludes zero, and the combination is best. The variants are indistinguishable in-distribution, so the effect is visible only under OOD evaluation. We are explicit that the effects are modest, and we report a cautionary methodological finding: a single-seed version of this experiment produced a qualitatively different (non-monotone) story that did not survive multi-seed evaluation.

22.
arXiv (CS.LG) 2026-06-17

Accelerated Convex Optimization via Hamiltonian Dynamics with Deterministic Integration Time

arXiv:2606.17260v1 Announce Type: cross Abstract: We develop Hamiltonian dynamics-based algorithms for smooth convex optimization that achieve accelerated rates of convergence. By exploiting contraction of averaged Hamiltonian flow trajectories rather than requiring contraction at trajectory endpoints, we show that Hamiltonian dynamics-based optimization methods admit deterministic and accelerated convergence guarantees, extending prior work that is limited to quadratic objectives or holds only in expectation. We analyze an idealized continuous-time algorithm and derive practical discrete-time implementations with optimal first-order complexity, thereby establishing Hamiltonian dynamics as a useful algorithmic primitive for deterministic accelerated convex optimization.

23.
PLOS Computational Biology 2026-06-01

On real-time calibrated prediction for complex model-based decision support in pandemics: Part 2

by Trevelyan J. McKinley, Daniel B. Williamson, Xiaoyu Xiong, James M. Salter, Robert Challen, Leon Danon, Ben Youngman, Doug McNeall Calibration of complex stochastic infectious disease models is challenging. These often have high-dimensional input and output spaces, with the models exhibiting complex, non-linear dynamics. Coupled with a paucity of necessary data, this results in a large number of non-ignorable hidden states that must be handled by the inference routine. Likelihood-based approaches to this missing data problem are very flexible, but challenging to scale, due to having to monitor and update these hidden states. Methods based on simulating the hidden states directly from the model-of-interest have an advantage that they are often more straightforward to code, and thus are easier to implement and adapt in real-time. However, these often require evaluating very large numbers of simulations, rendering them infeasible for many large-scale problems. We present a framework for using emulation-based methods to calibrate a large-scale, stochastic, age-structured, spatial meta-population model of COVID-19 transmission in England and Wales. By embedding a model discrepancy process into the simulation model, and combining this with particle filtering, we show that it is possible to calibrate complex models to high-dimensional data by emulating the log-likelihood surface instead of individual data points. The use of embedded model discrepancy also helps to alleviate other key challenges, such as the introduction of infection across space and time. We conclude with a discussion of major challenges remaining and key areas for future work.

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

BioMedVR: Confusion-Aware Mixture-of-Prompt Experts for Biomedical Visual Reprogramming

Recent advances in vision-language models (VLMs) such as CLIP have demonstrated strong generalization across natural-image domains. However, adapting these models to biomedical imaging is non-trivial: full-model fine-tuning is computationally expensive, while medical data are often scarce and exhibit subtle, fine-grained inter-class differences, making parameter-efficient adaptation particularly critical. Visual Reprogramming (VR) offers a parameter-efficient alternative by injecting learnable perturbations into the input space, but existing VR approaches for VLMs mainly focus on positive class prompts and overlook confusing negatives, leading to miscalibrated predictions in fine-grained medical scenarios. We present BioMedVR, the first VR-based framework for biomedical imaging, enabling few-shot adaptation of pretrained VLMs through compact learnable VR modules. To mitigate class confusion, we introduce a Confusion Minimization Mechanism that leverages LLM-generated confusion-aware attributes together with a Confusion-Suppression Loss to explicitly reduce false-positive alignment. Moreover, the designed Mixture-of-Prompt Experts combines a positive expert for main-class discrimination and a negative expert for confusion suppression, balanced via adaptive gating. Extensive experiments on 18 datasets, including 11 biomedical datasets and 7 natural image benchmarks, demonstrate that BioMedVR achieves superior accuracy and generalization, effectively bridging VR and VLMs in biomedical domains.

25.
arXiv (CS.LG) 2026-06-24

LLMs are Bayesian, In Expectation, Not in Realization

arXiv:2507.11768v3 Announce Type: replace-cross Abstract: Bayesian accounts of in-context learning face a direct objection: exact posterior predictives for exchangeable data are invariant to task-preserving order, yet transformers change next-token probabilities when the same examples are serialized differently. We show this objection targets a structural invariant rather than the quantity scoring online prediction. For any Bayesian reference, excess prequential code length is exactly cumulative predictive KL. For unordered support sets that must be serialized, the expected regret of a single admissible ordering decomposes into that of the order-averaged predictor plus an order-averaging gain. Exchangeability violations are therefore not binary refutations; they are priced by log loss. We instantiate the theory with KT/Dirichlet finite-alphabet prediction and coarsened Bayesian linear-regression (BLR) predictive distributions. On Qwen2.5-7B/14B, floored candidate distributions at support $256$ have one-step excess code lengths of $0.020/0.011$ bits for Bernoulli and $0.039/0.022$ bits for four-way categorical prediction, with candidate mass above $0.999$; coarsened BLR continuations increasingly match the posterior-predictive digit distribution as support grows. A frequentist plug-in baseline sharpens the reading: the predictive distributions sit closer to the Bayesian posterior predictive than to the maximum-likelihood plug-in, by a margin largest at small support, where the plug-in is degenerate, and vanishing as the references converge. Position interventions and a from-scratch ablation localize order sensitivity to the positional encoding, activation patching tests causal use of decoded sufficient statistics, and permutation mixtures quantify the downstream log-loss cost of arbitrary orderings. Transformers need not realize exchangeable posterior predictives for every serialization to be Bayes-competitive prequential predictors.