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01.
arXiv (CS.LG) 2026-06-11

Finding Multiple Interpretations in Datasets

arXiv:2606.12277v1 Announce Type: new Abstract: In this paper, we propose an approach to finding sets of similar-performing models (in terms of loss/accuracy measurements) with highly different context-aware characteristics. Through experiments on the METABRIC dataset, we show that the proposed method finds multiple models with highly different gene expressions than those found by the control methodology without performance penalties. We argue that the proposed methodology is important whenever one aims to analyze any global characteristic of a model to extract insight into the underlying phenomenon being studied.

02.
arXiv (quant-ph) 2026-06-17

Matrix Product States for Modulated Symmetries: SPT, LSM, and Beyond

arXiv:2603.19189v2 Announce Type: replace-cross Abstract: Matrix product states (MPS) provide a powerful framework for characterizing one-dimensional symmetry-protected topological (SPT) phases of matter and for formulating Lieb-Schultz-Mattis (LSM)-type constraints. Here we generalize the MPS formalism to translationally invariant systems with general modulated symmetries. We show that the standard symmetry "push-through" condition for conventional global symmetry must be revised to account for symmetry modulation, and we derive the appropriate generalized condition. Using this generalized push-through structure, we classify one-dimensional SPT phases with modulated symmetries and formulate LSM-type constraints within the same MPS-based framework.

03.
arXiv (CS.CL) 2026-06-11

RedAct: Redacting Agent Capability Traces for Procedural Skill Protection

Users rely on execution traces to observe agent behavior, diagnose failures, and ensure accountability. These traces contain rich procedural detail, including tool invocations, intermediate decisions, and error-recovery logic. Yet this detail can expose private procedural skills, allowing downstream methods to recover key formulas, thresholds, and strategies without access to model weights or skill files. To quantify this risk and evaluate protection, we construct \textsc{CapTraceBench}, a benchmark of 75 specialized long-horizon tasks and 154 curated skills across seven domains. We also introduce \textsc{RedAct} https://github.com/XuShuwenn/RedAct, a protected trace release framework that localizes protected key information, rewrites traces while preserving verifier-critical evidence, and embeds behavioral watermarks for downstream provenance analysis. Across representative trace reuse methods, \textsc{RedAct} reduces normalized skill transfer (NST) from 44.7–67.1\% on raw traces to below the no-skill baseline, while preserving audit evidence. Its standalone behavioral watermarks reach 93.6–100.0\% true detection with a false alarm rate of at most 1.9\%. These results frame public agent traces as security interfaces and show that selective redaction can reduce procedural capability leakage without removing audit evidence.

04.
arXiv (math.PR) 2026-06-15

Stability of the $k$-Plane Transform on Measures and Hölder-Type Comparisons of Wasserstein Metrics

arXiv:2605.00375v2 Announce Type: replace-cross Abstract: We establish stability estimates for the $k$-plane transform on finite positive Radon measures, with emphasis on Fourier and Wasserstein metrics. We first introduce a metric on $k$-plane transform data and prove a bi-Lipschitz stability estimate showing that this metric is equivalent to a generalized Fourier metric obtained by augmenting the Fourier distance between centered normalized measures with separate barycenter and total mass difference terms. Building on a Hölder-type comparison between Fourier and Wasserstein metrics due to Carrillo and Toscani, we extend this comparison to positive Radon measures under uniform bounds on centered moments of order slightly larger than $2$. This yields Hölder-type stability for the $k$-plane transform in a generalized $2$-Wasserstein metric and, in particular, a $W_2$-stability estimate for centered probability measures. We also compare the $2$-Wasserstein distance with its max-sliced analogue. For centered probability measures with uniformly bounded moments of order slightly larger than $2$, we prove a two-sided Hölder-type comparison between these distances. We then extend the result to positive Radon measures by applying it to centered normalized measures and adding separate barycenter and mass terms. Finally, for absolutely continuous compactly supported probability measures with bounded densities, we prove a strong equivalence between the $2$-Wasserstein distance of the measures and the $(k/2-1)$-order Sobolev norm of the $k$-plane transform data of the difference of their densities.

05.
medRxiv (Medicine) 2026-06-10

Human genetic evidence links serine biosynthesis to diabetic peripheral neuropathy

Diabetic peripheral neuropathy (DPN) is a common and disabling condition for which no disease-modifying therapies are available. Glycemic and metabolic drivers do not fully explain why only a subset of individuals with diabetes develop DPN, and genetic contributors remain poorly defined. We aimed to perform a multi-population genome-wide association study (GWAS) of DPN to highlight potential new etiological pathways and therapeutic targets. Methods We performed a multi-population GWAS of neuropathy in people with and without diabetes using the VA Million Veteran Program and UK Biobank, followed by replication in the All of Us Research Program (AoU), and gene-based and gene-set analyses to identify implicated pathways. Causal relationships between circulating serine levels and DPN were further tested using two sample Mendelian randomization. To further evaluate pathogenic potential, we analyzed rare, high impact variants in GWAS implicated genes among individuals with unresolved inherited neuropathies using the GENESIS platform. Findings Among individuals with type 2 diabetes, we identified seven genome wide significant loci (p

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

Marginal Advantage Accumulation for Memory-Driven Agent Self-Evolution

arXiv:2606.20475v1 Announce Type: new Abstract: In batch-style trace distillation, the same memory operation may receive contradictory feedback across different batches. Existing methods lack a cross-batch, operation-level evidence accumulation mechanism, making it impossible to distinguish stably effective operations from accidental hits. This paper formalizes the requirement as two structural conditions, alignability and comparability, and proposes Marginal Advantage Accumulation (MAA). MAA constructs differential signals to make them comparable across batches, accumulates signed evidence per operation via EMA, and ensures cross-batch traceability through semantic identity merging. As a post-processing architecture, MAA achieves the best results in 14 out of 16 settings across 4 benchmarks and 4 target models, consistently outperforming existing batch-level distillation baselines and matching or surpassing online alternatives in most settings, while reducing optimization-phase token consumption by approximately 75%.

07.
bioRxiv (Bioinfo) 2026-06-20

SAbDab2: The structural antibody database in the age of machine learning

The Structural Antibody Database (SAbDab) is a publicly available repository of experimentally determined antibody structures, first released in 2013. Explicit support for single-domain antibodies was added in 2021, with SAbDab-nano. Recently, increasing interest in antibodies has led to a proliferation of novel antibody formats, while simultaneous advances in machine learning have increased demand for standardised, high-quality structure data. Here, we present SAbDab2, re-engineered for the machine-learning age. It introduces support for a variety of new formats, and makes it easy to retrieve and compare all known structures of a given antibody. In addition, SAbDab2 provides ready access to ML-grade structures of antibody and antibody–antigen-complexes, with standardised, versioned train/test splits. These will be updated every six months going forward, and are available at https://zenodo.org/records/20083995. SAbDab2 itself is updated weekly and is freely available at https://sabdab2.opig.stats.ox.ac.uk.

08.
PLOS Computational Biology 2026-06-18

scMagnifier: Resolving fine-grained cell subtypes via GRN-informed perturbations and consensus clustering

Authors:

by Zhenhui He, Dong Kangning Resolving fine-grained cell subtypes in single-cell RNA sequencing (scRNA-seq) data remains challenging, as their subtle transcriptional differences are often obscured by technical noise and data sparsity. Here, we present scMagnifier, a consensus clustering framework that leverages gene regulatory network (GRN)-informed in silico perturbations to amplify subtle transcriptional differences and uncover latent cell subpopulations. scMagnifier perturbs candidate transcription factors (TFs), propagates perturbation effects through cluster-specific GRNs to simulate post-perturbation expression profiles, and integrates clustering results across multiple perturbations into stable subtype assignments. Additionally, scMagnifier introduces regulatory perturbation consensus UMAP (rpcUMAP), a perturbation-aware visualization that provides clearer separation between cell subtypes and guides the selection of the optimal number of clusters. In both single-batch and multi-batch benchmarks, scMagnifier consistently improves the resolution and accuracy of fine-grained cell type identification. Notably, when integrated with spatial clustering methods such as STAGATE, scMagnifier is compatible with spatial transcriptomics workflows and effectively reveals tumor cell subtypes and their spatial organization in ovarian cancer.

09.
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.

10.
arXiv (CS.CV) 2026-06-16

Redirecting the Flow: Image Customization through Attention Distribution Shift

Subject-driven image customization aims to generate images that not only follow textual instructions but also preserve the identity of a given reference subject. Existing approaches, including test-time fine-tuning, encoder-based methods, and token competition in shared attention spaces, suffer from limited efficiency, misalignment between extracted reference features and the generative process, and interference from irrelevant information. To address these limitations, we formulate the customization task as a distribution shift induced by incorporating reference images into text-to-image generation, and derive a Conditional Attention Distribution Shift formulation grounded in maximum entropy theory. Building on this formulation, we propose CustomShift, a dual-branch architecture based on Stable Diffusion 3. The Reference-Alignment Branch leverages self-attention between reference images and subject names to achieve layer-wise alignment with latent representations, while the Cross-Guidance Branch integrates textual and reference cues to guide generation. Experiments on the DreamBooth and Custom101 benchmarks demonstrate that our method consistently outperforms state-of-the-art approaches, achieving a better balance between semantic fidelity and subject consistency.

11.
arXiv (math.PR) 2026-06-16

Delayed acceptance sampling with Hamiltonian proposal subchains for random field materials inference

arXiv:2606.14743v1 Announce Type: cross Abstract: This paper focuses on accelerating Markov chain Monte Carlo sampling in Bayesian inverse problems in which forward model evaluations dominate the computational cost. It builds on several established ingredients previously used in related scenarios: delayed acceptance, neural network surrogate models, Hamiltonian proposals, and proposal subchains. The main framework is the delayed-acceptance Metropolis-Hastings algorithm of Christen and Fox (2005). The first-stage proposal distribution is constructed from a subchain of Hamiltonian trajectories targeting the surrogate posterior. For each fixed surrogate model, the Hamiltonian subchain and delayed-acceptance correction define a kernel invariant with respect to the exact posterior. In the present work, the surrogate is updated only during a burn-in phase, after which the production run uses a fixed surrogate model. The sampling framework is implemented in Python using parallel processes. Several chains are generated in parallel and share a single surrogate model trained during burn-in on all collected data. The forward model is treated as a black box; therefore, the application area is broad. However, the main motivation is efficient solution of geotechnical inverse problems with material properties represented by Gaussian random fields. In this study, the sampling framework is applied to a geotechnical inverse problem in which hydraulic conductivity and porosity are modeled as non-stationary Gaussian random fields approximated using truncated Karhunen-Loeve expansions. Based on a precomputation, the truncation dimensions are chosen separately for hydraulic conductivity and porosity. The forward model outputs are pore pressure values at control points and selected observation times. These are compared with in situ pore pressure measurements collected over one year during the Tunnel Sealing Experiment in an underground laboratory in Canada.

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

Scene-Adaptive Nonlinear Tone Curves for Pseudo Ground-Truth Generation in Low-Light 3D Gaussian Splatting

Low-light novel view synthesis is challenging because dark multi-view images contain noise, weak structural detail, and compressed dynamic range. Recent 3D Gaussian Splatting (3DGS) methods address these challenges by generating pseudo ground-truth (pseudo-GT) images as supervision targets when paired normal-light references are unavailable. Existing pseudo-GT methods apply a uniform linear gain to all pixels, which clips bright regions while providing insufficient enhancement in dark regions, limiting reconstruction quality. We observe that nonlinear tone mappings, long established in 2D low-light enhancement, have not been explored for pseudo-GT generation in 3D reconstruction. Accordingly, we propose a scene-adaptive nonlinear tone-curve framework that replaces linear pseudo-GT with nonlinear alternatives. The framework introduces percentile-based normalisation for scene-agnostic curve application, a scene-adaptive offset for automatic black-level adjustment, and two complementary curves: Adaptive SoftExp (ASE), a bounded exponential curve, and Adaptive Poly3 (AP3), a data-driven cubic polynomial. The module changes only the pseudo-GT computation and leaves the 3DGS backbone unchanged. Experiments on three benchmarks covering 21 scenes show that both curves consistently outperform the linear baseline with PSNR improvements up to +4.34 dB on LOM and +3.25 dB on RealX3D. Both curves achieve similar performance despite their different mathematical forms, suggesting the improvement is curve-agnostic. Code is available at https://github.com/lvmingzhe/adaptiveToneCurve

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

Planning under Distribution Shifts with Causal POMDPs

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

14.
bioRxiv (Bioinfo) 2026-06-18

Elucidating the Design Space of Generative Models for Single-Cell Perturbation Prediction

Next-token prediction has produced predictable scaling in language, but the recipe presumes a sequence of tokens with a meaningful order. Single-cell RNA-seq counts have no natural gene ordering, so applying the recipe directly to raw expression fails under an ill-suited left-to-right bias. We instead ask whether a learned latent can supply the structure the recipe needs. We introduce texttt{ExpressionVAE} (eVAE), a discrete-latent perturbation model that compresses each cell into a short sequence of discrete codes through a finite-scalar-quantization (FSQ) bottleneck and trains a perturbation-conditioned discrete prior over those codes. On Replogle and Parse~1M, eVAE sets a new state of the art on every distributional metric and leads on most cell-eval perturbation metrics, with Fr'echet distance and $mathrm{MMD}^2$ roughly $3$ to $20times$ lower than the strongest continuous-latent baseline. Swapping the prior between autoregressive and masked discrete diffusion leaves performance near-identical, isolating the gain to the discrete latent itself rather than the prior family. A decoder-head ablation then exposes a single design axis, the richness of the predictive distribution at inference, that splits the standard metrics into two groups, variance-sensitive and mean-sensitive, which move in opposite directions along the axis. Finally, on a held-out CRISPRi reversion benchmark of $1{,}732$ perturbations under inflammatory cytokine stress, the frozen eVAE encoder outperforms UMAP and differential expression and matches scGPT on perturbation ranking at a fraction of the data.

15.
arXiv (CS.LG) 2026-06-16

Diffusion Offline Reinforcement Learning for Fair and Energy-Efficient UAV-Assisted Wireless Networks

arXiv:2606.16331v1 Announce Type: new Abstract: The integration of generative artificial intelligence with wireless communication and signal processing systems has opened new avenues for intelligent, data-driven decision-making in future 6G networks. This work proposes a diffusion soft actor-critic (Diffusion-SAC) approach that leverages offline reinforcement learning (RL) enhanced by denoising diffusion probabilistic models (DDPMs) to optimize trajectory and scheduling control in unmanned aerial vehicle (UAV) networks. While offline RL methods, such as conservative Q-learning (CQL), can learn from static datasets, they often struggle to generalize in low-data or dynamic conditions. To address this, we combine the robustness of CQL with the generative power of diffusion models, enabling expressive and signal-aware policy learning that generalizes beyond behavior policies. Applied to a UAV-assisted wireless network, the proposed framework minimizes transmission energy and improves fairness among devices. Simulations show that Diffusion-SAC outperforms standard offline RL baselines, achieving more stable convergence and higher rewards even with limited datasets. The method enhances data efficiency, reduces energy consumption, and increases throughput by more than 35 % compared to existing algorithms, demonstrating its potential for robust policy learning in next-generation wireless control systems.

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

Analyzing Visual Aircraft Representations with Sparse Autoencoders

Vision models can achieve strong performance on classification tasks, but the internal representations supporting their predictions are often difficult to interpret. This work investigates whether sparse autoencoders can decompose intermediate representations of a vision model into interpretable features. We train a ConvNeXt classifier on the FGVC-Aircraft dataset, extract spatial activations from its final feature stage, and train a sparse autoencoder on these activations. The learned sparse features are analyzed using top-activating image patches, activation strength, and class selectivity. Qualitative visual inspection reveals that several features correspond to recognizable aircraft structures and visual patterns. We evaluate a subset of selected features using input-space and feature-space ablations, measuring how blurring image patches and suppressing sparse features affect class logits, classification margins, and prediction confidence. The results suggest that sparse autoencoders can reveal partially interpretable, class-relevant visual features associated with aircraft recognition, while also exposing limitations such as polysemanticity and coarse spatial localization.

17.
arXiv (quant-ph) 2026-06-19

Sparse positive maps on qutrits with exact nondecomposability thresholds and PPT-entanglement transitions

arXiv:2606.19765v1 Announce Type: new Abstract: We study a family of sparse positive maps on qutrits for which positivity, decomposability, and PPT entanglement can all be analysed explicitly. The block structure of the associated Choi matrices reduces positivity to a Hermitian biquadratic form and leads to exact positivity boundaries for three representative parametric families. For the same families we determine the exact transition between decomposable and non-decomposable maps and construct associated PPT states of two classes. The first consists of witness-adapted deformations naturally tied to the non-decomposability analysis. The second consists of analytically tractable families whose full PPT-entangled branch is detected by fixed positive maps, yielding exact thresholds between separability and bound entanglement. For the trace-preserving subclass, we further compare positivity with a recent eigenvalue bound for 2-positive maps, thereby making the gap between positivity and higher-order positivity fully explicit within this family.

18.
arXiv (CS.AI) 2026-06-17

Ternary Mamba: Grouped Quantization-Aware Training of W1.58A16 State Space Models

arXiv:2606.18114v1 Announce Type: cross Abstract: State Space Models (SSMs) such as Mamba-2 offer linear-time inference but their memory footprint limits edge deployment. Prior ternary SSM work (Slender-Mamba) trains from scratch on 150B tokens; we show a pretrained checkpoint suffices, reducing the marginal token budget by 1,000x. Using grouped quantization-aware training (QAT) with knowledge distillation from a frozen FP16 teacher, we compress Mamba-2 1.3B to 3.61x (2,687 to 744 MB) and achieve 48.1% zero-shot accuracy (7-task average) in just 102M tokens (4 GPU-hours, single H100) – approaching Bi-Mamba's 48.4% (within +/-0.9pp CI). This QAT-from-pretrained setting reveals zero-ratio collapse, a novel instability caused by learnable quantization scales that does not arise in from-scratch training. We further show that post-hoc correction strategies effective for Transformers fail for SSMs due to error accumulation through the recurrence. These results demonstrate that ternary SSMs do not require expensive from-scratch training: QAT from pretrained checkpoints with KD is a data-efficient alternative.

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

RoVE: Rotary Value Embeddings Attention for Relative Position-dependent Value Pathways

arXiv:2606.11275v1 Announce Type: cross Abstract: Rotary Position Embeddings (RoPE) make attention scores position-relative but leave the value pathway position-blind: the message sent by a value token is the same regardless of its distance from the query. We propose RoVE, a parameter-free modification that makes values position-sensitive by rotating them simultaneously with keys, and show that it turns RoPE attention into attentive convolution. This new perspective unifies several independent formulations of the same operation across computer vision, robotics, and modern LLM architectures. Trained 124M and 354M GPT-2 models show consistent empirical gains over RoPE on few-shot in-context learning, out-of-distribution perplexity, and long-context retrieval, with the clearest improvements on tasks that require long-range aggregation.

20.
medRxiv (Medicine) 2026-06-19

A soluble bi-specific fusion protein for the improved expansion of human CD8+ CAR-T cells

The success of Chimeric Antigen Receptor (CAR) T cell therapy is heavily dependent on the quality of the final cellular product. Current expansion protocols often rely on reagents that require removal from cell culture media, posing logistical challenges in manufacturing, and can also lead to terminal differentiation. Here, we evaluate the use of a soluble, bead-free T cell activator, T cell expansion protein (T-CEP), as a streamlined alternative for generating potent CAR-T cells. Human T cells were activated with T-CEP or known T cell activators (Dynabeads and TransAct) and transduced with either CD19 or interleukin-13 (IL-13) mutein (tetravariant-13; TV-13)-based CAR lentiviral vectors. Our results demonstrate that T-CEP supports robust CAR-T cell expansion and achieves transduction efficiencies comparable to commercial reagents for both types of CAR-T cells. Notably, T-CEP significantly favored the expansion of CD8+ T cells, yielding an enhanced CD27+ phenotype and a lower CD4:CD8 ratio compared to TransAct. Cytotoxicity assays confirmed that T-CEP-expanded CAR-T cells possess cytolytic function equivalent to commercial reagents for both CARs, while exhibiting lower levels of inflammatory cytokine secretion. In summary, T-CEP represents a competitive alternative to existing expansion agents, as it does not require its removal during CAR-T manufacturing and generates a CD8+ dominant, less-differentiated phenotype without compromising efficacy.

21.
Science (Express) 2026-05-28

A Hormone Cell Atlas maps the human endocrine system at cellular resolution | Science

Authors: Unknown Author

Hormones act across tissues and organs to coordinate physiological functions. Drawing inspiration from the Human Cell Atlas, we analyzed expression of 379 hormone and receptor genes in a transcriptomic dataset comprising 14 million single cells and nuclei across 47 human tissues. Using hormone2cell, we mapped putative hormone-producing and hormone-receiving cell types, defining tissue-specific and cross-tissue endocrine signatures. We predicted non-classical sites of hormone expression, including secretin in plasmacytoid dendritic cells, inferred convergent hormone action and endocrine feedback loops, and implicated cell populations in monogenic endocrine disorders. In a cross-tissue integration of adipocyte datasets, we uncovered dynamic endocrine programs across depots, within adipocyte subtypes and through adipogenic differentiation. Cumulatively, the Hormone Cell Atlas ( hormonecellatlas.org.uk ) provides a comprehensive framework for dissecting hormonal impact on health and disease.

22.
arXiv (CS.AI) 2026-06-11

An XAI View on Explainable ASP: Methods, Systems, and Perspectives

arXiv:2601.14764v2 Announce Type: replace Abstract: Answer Set Programming (ASP) is a popular declarative reasoning and problem solving approach in symbolic AI. Its rule-based formalism makes it inherently attractive for explainable and interpretive reasoning, which is gaining importance with the surge of Explainable AI (XAI). A number of explanation approaches and tools for ASP have been developed, which often tackle specific explanatory settings and may not cover all scenarios that ASP users encounter. In this survey, we provide, guided by an XAI perspective, an overview of types of ASP explanations in connection with user questions for explanation, and describe their coverage by current theory and tools. Furthermore, we pinpoint gaps in existing ASP explanations approaches and identify research directions for future work.

23.
arXiv (CS.AI) 2026-06-16

Optimising Temporary Accommodation Placement Across London with AI-Powered SaaS in E-Governance Systems

arXiv:2606.16652v1 Announce Type: cross Abstract: Temporary accommodation has become a major fiscal and administrative pressure for English local authorities, particularly in London, where demand and costs have risen sharply. This paper documents the creation and use of DOMUS, a cloud-based, AI-enabled decision-support system built from scratch at the University of East London and customised for the needs of London Borough of Newham to support statutory Temporary accommodation placement. DOMUS integrates household case records, policy-constrained affordability and suitability rules, and live private-rental listings within a single governance-aligned workflow. The system combines transparent, rule-based filtering with large language model-assisted search to standardise the application of bedroom need, affordability thresholds, geographic preferences, and accessibility requirements, while preserving officer discretion and audibility. Household and property attributes are encoded into policy-consistent representations prior to AI-assisted ranking and explanation. A pilot deployment in Newham's secure environment evaluated operational performance relative to manual workflows. Results indicate substantial reductions in search time, improved adherence to key placement constraints, and high staff satisfaction, while maintaining statutory compliance and role-based accountability. Beyond TA, the paper frames DOMUS as replicable digital public infrastructure: a modular, cloud-native Software-as-a-Service architecture that can be deployed across other UK boroughs and adapted to other public administration tasks characterised by scarcity, rule-bound eligibility, and high stakes. The findings demonstrate the feasibility of scalable, ethically governed AI deployment in local government and contribute to debates on AI-enabled public value creation in e-governance.

24.
bioRxiv (Bioinfo) 2026-06-19

SteerAF: Distogram-based Steering of AlphaFold2 toward Alternative Conformations

End-to-end structure predictors, such as AlphaFold2, typically output only the dominant conformational state of a given protein, which is biased by the training data set. Existing strategies for recovering alternative conformations are often computationally expensive and offer limited biological interpretability. Here, we present SteerAF, an inference-time optimization framework based on AlphaFold2 that leverages information encoded in the distogram derived from deep multiple sequence alignments (MSAs) to predict alternative protein conformations. Across four benchmark datasets, SteerAF matches or surpasses existing methods in predicting alternative conformations for the majority of systems. Sparse MSA-feature modifications generated via block gradient ascent exhibit a strong correlation with experimentally characterized functional residues, recovering them with approximately 50% precision in the tested proteins. Furthermore, SteerAF enables effective decoy selection in the absence of experimental structures, and its predictions can serve as seed structures for molecular dynamics simulations to map conformational landscapes. Thus, SteerAF provides an efficient and interpretable approach for predicting alternative conformations, offering a framework that can be extended to other similar predictors and problems.

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

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

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