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01.
arXiv (math.PR) 2026-06-15

Stability of Synthetic Ricci Curvature Lower Bounds for Inverse Limit Extended Metric Measure Spaces

arXiv:2606.14322v1 Announce Type: cross Abstract: We show that every Polish extended metric measure space arises as an inverse limit of metric measure spaces up to isomorphism. We then prove that synthetic Ricci curvature lower bounds and several functional inequalities, including the log-Sobolev, Talagrand, Poincaré, and dimension-free Harnack inequalities are stable under inverse limit. We discuss applications to infinite-dimensional spaces, including abstract Wiener spaces and their quotient spaces.

02.
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.

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

Performance Analysis and Optimization of 3D Generative Diffusion Models across GPU Architectures

arXiv:2606.19365v1 Announce Type: new Abstract: Diffusion models have become essential for high-fidelity 3D MRI synthesis, yet their deployment remains constrained by substantial GPU resource demands arising from hundreds of U-Net evaluations per sample and a highly heterogeneous kernel behavior. This paper performs a comprehensive performance analysis of the state-of-the-art medical diffusion model, Med-DDPM, across three generations of NVIDIA architectures to study kernel-level runtime breakdowns, instruction-mix characteristics, memory system utilization, warp-level activities, and profiler priority-score estimates. We show that training is overwhelmingly dominated by cuDNN convolution and implicit-GEMM kernels, with inefficiencies arising from memory-access patterns, tensor-layout conversions, and limited Tensor Core utilization. Guided by these insights, we evaluate two architecture-aware optimizations TF32 Tensor Core activation and a 3D channels-last layout and demonstrate that they reduce SM cycles by up to 100x, cut dynamic instructions by 100x, raise Tensor Core utilization from 1.45 to 9.98x, and increase IPC by 7% on A100, all without degrading synthesis quality.

04.
arXiv (CS.AI) 2026-06-16

Deep Neural Networks: A Formulation Via Non-Archimedean Analysis

arXiv:2402.00094v3 Announce Type: replace-cross Abstract: We introduce a new class of deep neural networks (DNNs) with multilayered tree-like architectures. The architectures are codified using numbers from the ring of integers of non-Archimdean local fields. These rings have a natural hierarchical organization as infinite rooted trees. Natural morphisms on these rings allow us to construct finite multilayered architectures. The new DNNs are robust universal approximators of real-valued functions defined on the mentioned rings. We also show that the DNNs are robust universal approximators of real-valued square-integrable functions defined in the unit interval.

05.
arXiv (CS.CV) 2026-06-15

Connections Between Pairs of Filters Improve the Accuracy of Convolutional Neural Networks

While researchers continue to find new and improved network structures for CNNs, most of the newly invented architectures still rely on the traditional pattern of stacking convolutional blocks and separating them with pointwise activation functions. However, there are drawbacks to a network purely building on pointwise nonlinearities. One alternative is to introduce a pairwise connection between two filters of a network. Typical connection functions use multiplications or the minimum operation to realize logical AND connections. In this paper, we go one step further by demonstrating that CNNs can benefit from more general connections, which include parameters that are learned. With such parameters, the network is able to implement different connections in different network layers and better adapt the connection function to the task at hand.

07.
arXiv (CS.CV) 2026-06-12

Revisiting Vehicle Color Recognition in Long-Tailed Surveillance Scenarios

Vehicle color recognition is an important cue for vehicle identification in surveillance systems, especially when license plates are illegible due to low resolution, occlusion, motion blur, or poor illumination. However, real-world vehicle color distributions are highly imbalanced, making overall accuracy insufficient to assess performance on rare but operationally relevant colors. This paper presents a comprehensive study of vehicle color recognition under severe class imbalance using UFPR-VeSV, a challenging real-world surveillance dataset. We investigate synthetic minority-class augmentation through two off-the-shelf generative strategies: text-conditioned image generation with RunDiffusion/JuggernautXL and image-conditioned color editing with Gemini 2.0 Flash. The curated synthetic data are combined with modern visual representations, loss reweighting, learning-rate scheduling, color-safe augmentation, foreground-aware preprocessing, and ensemble fusion. The bestperforming approach achieves 94.6% micro accuracy and 79.7% macro accuracy, improving macro accuracy by 8.2 percentage points over recent literature. A manual error analysis further shows that many remaining failures are visually ambiguous even for human annotators, highlighting the practical limits of color-based vehicle identification in unconstrained surveillance imagery. The generated images and source code are publicly available at https://github.com/viniciusorru/vcr-synthetic

08.
arXiv (CS.LG) 2026-06-12

FedBiCross: Personalized One-Shot Federated Learning on Medical Images

arXiv:2601.01901v4 Announce Type: replace Abstract: Data-free knowledge distillation-based one-shot federated learning (OSFL) trains a model in a single communication round without sharing raw data, making OSFL attractive for privacy-sensitive medical applications. However, existing methods aggregate predictions from all clients to form a global teacher. Under non-IID data, conflicting predictions dilute each other during averaging, yielding less informative soft labels that weaken distillation. We propose FedBiCross, a personalized OSFL framework with three stages: (1) clustering clients by model output similarity to form coherent sub-ensembles, (2) bi-level cross-cluster optimization that learns adaptive weights to selectively leverage beneficial cross-cluster knowledge while suppressing negative transfer, and (3) personalized distillation for client-specific adaptation. Experiments on four medical image datasets demonstrate that FedBiCross consistently outperforms state-of-the-art baselines across different non-IID degrees.

09.
arXiv (CS.CL) 2026-06-11

BioMamba: Domain-Adaptive Biomedical Language Models

Background. Biomedical language models should improve performance on biomedical text while retaining general-language-modeling fluency. For Mamba-based models, this trade-off has not been systematically studied across biomedical literature and clinical text. Methods. We developed BioMamba, a family of biomedical Mamba2 models at five scales obtained by continued pretraining of released public Mamba2 checkpoints on a balanced 80%/10%/10% mixture of PubMed abstracts, the Colossal Clean Crawled Corpus (C4), and Wikipedia. The contribution is the adaptation recipe and the accompanying open-weight checkpoints. Results. Across five scales, BioMamba consistently lowered PubMed perplexity, improved Wikipedia-style held-out perplexity by 1.46-4.72 PPL, and left C4 perplexity essentially unchanged. On six out-of-domain multiple-choice benchmarks, BioMamba stayed within +/-3 percentage points of Mamba2 with no systematic regression. After supervised fine-tuning, BioMamba+SFT matched or exceeded Mamba2+SFT on MIMIC-IV note completion and discharge summary generation at every evaluated scale, and improved PubMedQA at every scale. The strongest model (BioMamba-2.7B) reached a PubMed perplexity of 5.28 and accuracies of 90.24% and 73.00% on BioASQ and PubMedQA, respectively. Conclusions. A balanced domain-adaptive continued pretraining recipe strengthens Mamba2 language models on biomedical literature and clinical text while preserving general-language-modeling fluency.

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

Graph Learning Should Move Beyond Restrictive Views of Spectral and Message-Passing GNNs

arXiv:2602.10031v2 Announce Type: replace Abstract: Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral GNNs, reflecting two largely separate research traditions in machine learning and signal processing. While MPNNs have a precise definition, there is no widely accepted criterion for what makes a mapping a spectral GNN. Most existing work restricts spectral GNNs to layered architectures based on linear spectral filters. Under this restriction, we show that spectral and spatial GNNs have largely equivalent expressive power. To promote progress in the field, we propose a precise definition of spectral GNNs based on eigenbasis symmetries, in contrast to the definition of MPNNs via neighborhood permutation symmetries. We further argue that the two perspectives offer complementary strengths. MPNNs provide a natural language for discrete structure and expressivity analysis through tools from logic and graph isomorphism, while the spectral perspective offers principled tools for understanding smoothing, bottlenecks, stability, and community structure. Overall, we argue that progress in graph learning will be accelerated by clarifying the similarities and differences between these perspectives and by moving toward a unified theoretical framework.

11.
arXiv (CS.AI) 2026-06-16

Unassigned Agents in Compilation-based Multi-agent Path Finding

arXiv:2606.15797v1 Announce Type: new Abstract: Compilation-based techniques represent an important stream of solvers for multi-agent path finding (MAPF) due to their modularity and adaptability for non-standard variants of the problem. While in the standard MAPF the task is to navigate all agents from their initial positions to given individual goal positions without any collision, variants where a different requirement for agents is used are also relevant. Such a variant is MAPF with unassigned agents (UA-MAPF) where some agents have the same setting as in the standard MAPF with initial positions and goals while the remaining agents have the initial position but have no goal - unassigned agents. Despite unassigned agent do not need to reach any goal position they have to be moved out of the way of the standard agents if needed which represent a specific challenge. We show in this paper that UA-MAPF can be expressed in recent compilation-based techniques for MAPF based on formulating the problem as Boolean satisfiability, namely we adapt SMT-CBS and NRF-SAT, the recent solvers based on counterexample guided abstraction refinement and non-refined abstractions.

12.
arXiv (CS.LG) 2026-06-15

Stability of a Generalized Debiased Lasso with Applications to Resampling-Based Variable Selection

作者:

arXiv:2405.03063v3 Announce Type: replace-cross Abstract: We propose a generalized debiased Lasso estimator based on a stability principle. When a single column of the design matrix is perturbed, the estimator admits a simple update formula that can be computed from the original solution. Under sub-Gaussian designs with well-conditioned covariance, this approximation is asymptotically accurate for all but a vanishing fraction of coordinates in the proportional growth regime. The proof relies on concentration and anti-concentration arguments to control error terms and sign changes. In contrast, establishing comparable distributional limits (e.g., Gaussianity) under similar assumptions remains open. As an application, we show that the approximation significantly reduces the computational cost of resampling-based variable selection procedures, including the conditional randomization test and a local knockoff filter.

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

A Judge-Aware Ranking Framework for Evaluating Large Language Models without Ground Truth

arXiv:2601.21817v3 Announce Type: replace-cross Abstract: Evaluating large language models (LLMs) on open-ended tasks without ground-truth labels is increasingly done via the LLM-as-a-judge paradigm. A critical but under-modeled issue is that judge LLMs differ substantially in reliability; treating all judges equally can yield biased leaderboards and misleading uncertainty estimates. More data can make evaluation more confidently wrong under misspecified aggregation. We propose a judge-aware ranking framework that extends the Bradley-Terry-Luce model by introducing judge-specific discrimination parameters, jointly estimating latent model quality and judge reliability from pairwise comparisons without reference labels. We establish identifiability up to natural normalizations and prove consistency and asymptotic normality of the maximum likelihood estimator, enabling confidence intervals for score differences and rank comparisons. Across multiple public benchmarks and a newly collected dataset, our method improves agreement with human preferences, achieves higher data efficiency than unweighted baselines, and produces calibrated uncertainty quantification for LLM rankings.

14.
arXiv (CS.CV) 2026-06-17

SPATIA: Multimodal Generation and Prediction of Spatial Cell Phenotypes

Understanding how cellular morphology, gene expression, and spatial context jointly shape tissue function is a central challenge in biology. Image-based spatial transcriptomics technologies now provide high-resolution measurements of cell images and gene expression profiles, but existing methods typically analyze these modalities in isolation or at limited resolution. We address the problem by introducing SPATIA, a multi-level generative and predictive model that learns unified, spatially aware representations by fusing morphology, gene expression, and spatial context from the cell to the tissue level. SPATIA also incorporates a spatially conditioned generative framework with confidence-aware OT reweighting and morphology-profile alignment for modeling target-state morphology distributions. Specifically, we propose a confidence-aware flow matching objective that reweights weak optimal-transport pairs based on uncertainty. We further apply morphology-profile alignment to encourage biologically meaningful image generation, enabling the modeling of microenvironment-dependent phenotypic transitions. We assembled a multi-scale dataset consisting of 25.9 million cell-gene pairs across 17 tissues. We benchmark SPATIA against 18 models across 12 tasks, spanning categories such as phenotype generation, annotation, clustering, gene imputation, and cross-modal prediction. SPATIA achieves improved performance over state-of-the-art models, improving generative fidelity by 8% and predictive accuracy by up to 3%.

15.
arXiv (CS.LG) 2026-06-19

HGCN(O): A Self-Tuning GCN HyperModel Toolkit for Outcome Prediction in Event-Sequence Data

arXiv:2507.22524v3 Announce Type: replace Abstract: We propose HGCN(O), a self-tuning toolkit using Graph Convolutional Network (GCN) models for event sequence prediction. Featuring four GCN architectures (O-GCN, T-GCN, TP-GCN, TE-GCN) across the GCNConv and GraphConv layers, our toolkit integrates multiple graph representations of event sequences with different choices of node- and graph-level attributes and in temporal dependencies via edge weights, optimising prediction accuracy and stability for balanced and unbalanced datasets. Extensive experiments show that GCNConv models excel on unbalanced data, while all models perform consistently on balanced data. Experiments also confirm the superior performance of HGCN(O) over traditional approaches. Applications include Predictive Business Process Monitoring (PBPM), which predicts future events or states of a business process based on event logs.

16.
arXiv (CS.LG) 2026-06-11

Neuro-Relational Programs: Unifying Queries and Neural Computation over Structured Data

arXiv:2606.11946v1 Announce Type: cross Abstract: The conventional approach to deep learning over relational databases applies neural models, such as Graph Neural Networks (GNNs), to a graph representation of the database. Recent approaches instead operate on databases directly, associating tuples with embeddings and extending query mechanisms to jointly process embeddings and relational content. Inspired by these developments, we introduce Neuro-Relational Programs (NRPs), a declarative query language for relational databases whose facts carry numeric vector embeddings. NRPs extend Datalog-style rules with operations that combine, aggregate, and transform embeddings, thereby interleaving relational reasoning and learnable neural components within a single formalism. This yields a general approach to neural computation over relational data: an NRP can be read both as a query plan with trainable components and as a neural architecture with relational structure built in. Natural syntactic fragments of NRPs recover existing architectures and query formalisms. Zero-ary NRPs correspond to non-adaptive query algorithms; monadic NRPs generalize GNN-style message passing and precisely capture Deep Homomorphism Networks, a connection that we extend to frontier-guarded NRPs over databases with row-ids. We characterize the expressive power of unrestricted NRPs with ReLU-FFN transformations by FOCQ, an extension of first-order logic with counting interpreted over real-weighted structures, yielding a precise connection with uniform TC$^0$ over ordered databases. Together, these results establish NRPs as a broad declarative framework for querying and neural computation over relational data.

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

MODF-SIR: A Multi-agent Omni-modal Distilled Framework for Social Intelligence Reasoning

arXiv:2606.12018v1 Announce Type: new Abstract: We propose a multi-agent collaborative framework built upon a lightweight Multimodal Large Language Model (MLLM), specifically designed for social intelligence reasoning. A key feature of our approach is that both the training and inference phases are augmented via knowledge distillation. Within this architecture, multi-modal data pertinent to social intelligence is precisely localized. Furthermore, relevant long-tail events are identified, extracted, and rendered as formatted, explicit text. This formatting strategy prevents critical long-tail information from being overshadowed by head events and environmental noise during the tokenization process. Specifically, we integrate Test-Time Adaptation (TTA) across the entire reasoning pipeline, encompassing the extraction and representation of long-tail events, Chain-of-Thought (CoT) prompting, and self-reflection. This TTA mechanism is also distillation-enhanced, utilizing Low-Rank Adaptation (LoRA) to fine-tune the foundation model exclusively for instance-level reasoning. Extensive evaluations against various open-source and proprietary AI models across multiple benchmarks demonstrate the effectiveness of the proposed framework. With around 30% of training data from IntentTrain, we achieve state-of-the-art results. Codes are available at https://github.com/eeee-sys/MODF-SIR, demo is available at https://huggingface.co/spaces/Harry-1234/MODF-SIR, LoRA is available at https://huggingface.co/Harry-1234/MODF-SIR and the dataset for training router is available at https://huggingface.co/datasets/Harry-1234/IntentRouterTrain.

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

SegDINO: Introducing Multi-Scale Structure into DINO for Efficient Medical Image Segmentation

Self-supervised DINO models provide strong transferable visual representations, yet applying them directly to image segmentation remains challenging. Existing approaches commonly rely on heavy decoders with complex upsampling, introducing substantial parameter and computational overhead. We observe that introducing scale into DINO features is far more critical than increasing decoder capacity. In this work, we present SegDINO, an efficient segmentation framework that integrates a DINOv3 backbone with lightweight scale modeling. SegDINO introduces Token Pyramid Adaptation (TPA) to reorganize intermediate DINO features into a pseudo multi-scale hierarchy, and Scale-Aware Decoding (SAD) for efficient intra-scale refinement and top-down multi-scale propagation. We further curate PanCT, a new CT dataset containing 284 patients with expert-annotated pancreatic tumors, to assess SegDINO's ability to handle difficult small-lesion cases. Extensive experiments on PanCT and three public benchmarks demonstrate that SegDINO achieves state-of-the-art results with high efficiency. The code is available at https://github.com/script-Yang/segdino_v2.

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

Emergent Strategic Reasoning Risks in AI: A Taxonomy-Driven Evaluation Framework

arXiv:2604.22119v2 Announce Type: replace Abstract: As reasoning capacity and deployment scope grow in tandem, large language models (LLMs) gain the capacity to engage in behaviors that serve their own objectives, a class of risks we term Emergent Strategic Reasoning Risks (ESRRs). These include, but are not limited to, deception (intentionally misleading users or evaluators), evaluation gaming (strategically manipulating performance during safety testing), and reward hacking (exploiting misspecified objectives). Systematically understanding and benchmarking these risks remains an open challenge. To address this gap, we introduce ESRRSim, a taxonomy-driven agentic framework for automated behavioral risk evaluation. We construct an extensible risk taxonomy of 7 categories, which is decomposed into 20 subcategories. ESRRSim generates evaluation scenarios designed to elicit faithful reasoning, paired with dual rubrics assessing both model responses and reasoning traces, in a judge-agnostic and scalable architecture. Evaluation across 11 reasoning LLMs reveals substantial variation in risk profiles (detection rates ranging 14.45%-72.72%), with dramatic generational improvements suggesting models may increasingly recognize and adapt to evaluation contexts.

20.
arXiv (CS.LG) 2026-06-12

Revisiting Neural Processes via Fourier Transform and Volterra Series

arXiv:2606.01172v2 Announce Type: replace Abstract: Modeling unknown latent functions from finite, irregularly sampled measurements is a recurring challenge across science and engineering. Neural processes (NPs), a family of probabilistic functional models, are promising solutions – especially when endowed with domain-specific symmetries like translation equivariance, which improve sample efficiency and generalization. Yet existing translation-equivariant NPs face two limitations: (i) they stack generic components with non-linearities, obscuring the induced function class and limiting interpretability; and (ii) convolutional designs rely on kernels with local receptive fields and require dense uniform input grids, while attention-based methods avoid these issues but scale quadratically with the number of observations. We address both with two contributions. First, using the Volterra expansion, we characterize continuous translation-equivariant operators as sums of higher-order convolutions, yielding analytical transparency while admitting efficient approximation by first-order convolutions. Second, we introduce set Fourier convolutions (SFConvs), a frequency-domain parameterization that operates directly on irregularly sampled points, achieves approximately global receptive fields, and scales linearly in the number of observations. Building on these ideas, we propose two conditional NPs (CNPs): SFConvCNPs, which stack SFConv blocks with non-linearities, and SFVConvCNPs, which integrate the Volterra formulation. Experiments on synthetic and real-world datasets demonstrate our methods' efficacy against state-of-the-art baselines.

21.
arXiv (CS.CL) 2026-06-18

LLM Compression by Block Removal with Constrained Binary Optimization

In this paper, we formulate the compression of large language models (LLMs) by optimally deleting transformer blocks (``block removal'') as a constrained binary optimization (CBO) problem that can be mapped to a physical system (Ising glass), whose energies are a strong proxy for downstream model performance. This formulation enables an efficient ranking of a large number of candidate block-removal configurations yielding many high-quality, non-trivial solutions beyond those only removing consecutive regions. Our method performs strongly in the deep compression regime, such as for 50% compression of Llama-3.3-70B-Instruct, where we achieve an almost 23 percentage point increase on the MMLU benchmark compared to other state-of-the-art (SOTA) block-removal methods. For lighter compression, it performs on par with those methods across several benchmarks for Llama-3.1-8B-Instruct, Qwen3-14B (both before and after retraining), as well as Llama-3.3-70B-Instruct. The approach is computationally efficient and requires only forward and backward passes on a calibration dataset for a few active parameters. Additionally, we demonstrate that using good heuristic solvers for the CBO problem provides solutions that perform well on downstream tasks in negligible runtime when it is unfeasible to solve the problem exactly. The method can be readily applied to any architecture. We illustrate this generality on the recent NVIDIA-Nemotron-3-Nano-30B-A3B-FP8 model, which exhibits a highly inhomogeneous and challenging block structure, and where we outperform SOTA for AIME25 and GPQA when removing either 2 attention layers or 3 mixture-of-experts layers.

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

Constitutional Value Potentials: reading and steering internal priority margins in language models

arXiv:2606.15420v1 Announce Type: cross Abstract: A constitution tells a language model what to value, but little tells us whether it does. Adherence is judged from outputs, and output evidence is most fragile on value conflicts, where what matters is not which value a model mentions but which one it is willing to sacrifice. We provide evidence that this arbitration can be read from activations in a structured margin readout. We introduce Constitutional Value Potentials (CVP). For each value we learn a scalar potential from the hidden state: an internal pressure to preserve that value, supervised not by the prompt but by an independent judge's verdict on which value the model's own response actually preserved. The signed difference of two potentials is a priority margin. A constitutional clause becomes the claim that a margin stays positive, and a single monitor score flags when it does not. The monitor predicts conflict violations with AUROC up to 0.95, beats a strong hidden-state probe, and generalizes to held-out synthetic conflicts across three Qwen2.5 scales. The signal appears as the answer begins, from the prompt tail and first response token. Read this early, the same signal reveals whether an adversarial priority hack has actually pushed the model toward a violation, rather than only whether the prompt looks adversarial. The same directions also support intervention tests: under selected steering settings, moving along a value direction shifts judged trade-offs in the intended direction. Together, these results suggest that some constitution-relevant priorities are accessible as activation-space margins, rather than only as output behavior.

23.
bioRxiv (Bioinfo) 2026-06-11

Combinatorial docking and molecular generation to navigate over 100-billion molecules for prospective ligand discovery

Commercially available make-on-demand libraries now exceed 100 billion compounds, requiring over 50 years to screen on 2,000 CPU cores using conventional docking. We present two complementary approaches to address this challenge. CombiDOCK, a combinatorial docking framework, enables exhaustive screening at the 100-billion scale within 40 days. MINT-Dock, a generative framework, accelerates navigation of this space by integrating CombiDOCK with Monte Carlo Tree Search. Benchmarked on 46 diverse targets, CombiDOCK matched full-molecule docking accuracy, and MINT-Dock achieved a 4,800-fold enrichment over random selection. Compared with prior billion-scale brute-force campaigns against {sigma}2, VMAT2, and VAChT, prospective CombiDOCK screens of the 100-billion-molecule library yielded higher hit rates and more potent ligands, while MINT-Dock achieved comparable outcomes across single- and multi-target objectives with >20-fold computational cost reductions. Docking-predicted poses of the best VAChT-binding compounds were confirmed by cryo-EM structures. These methods provide exhaustive and generative paths for navigating the trillion-molecule frontier of drug discovery.

24.
arXiv (math.PR) 2026-06-18

Functions of Bounded Variation and Point Processes

arXiv:2606.08304v2 Announce Type: replace-cross Abstract: We investigate the relationship between the analytical properties of functions of bounded variation and the statistical behavior of hyperuniform point processes. We establish several characterization formulas for the jump part of the gradient of a bounded variation function, extending and unifying previous results by Beretti–Gennaioli and Dávila. In particular, we provide new expressions for the $L^2$-jump of the gradient using both difference quotients and Fourier transform methods. Furthermore, we connect these analytic structures to the theory of hyperuniform point processes. By analyzing the variance of linear statistics associated with bounded variation functions, we provide asymptotic estimates that depend on the specific classification of the hyperuniformity of the point process. The results show how the regularity and jump discontinuities of a function dictate the growth rate of fluctuations in point processes. Finally, we introduce an averaged quadratic BMO-type oscillation functional over translated and rotated cube partitions, similar to the one recently studied by Ambrosio et al., and prove, using results from point process, that it converges to an explicit dimensional constant times the $L^2-$jump, giving in particular a further new characterization of the perimeter of a set.

25.
arXiv (quant-ph) 2026-06-11

Fisher geometry reshapes the effect of incompatibility in multiparameter quantum estimation

arXiv:2606.11343v1 Announce Type: new Abstract: Multiparameter quantum estimation faces two fundamental obstacles: sloppiness, i.e., anisotropy of the quantum Fisher information matrix (QFIM) that renders some parameter directions insensitive, and incompatibility, the non-commutativity of optimal measurements for different parameters. The trade-off bound $C_T$ captures their joint impact on precision, but it has remained unclear how the distribution of incompatibility across parameter planes affects its overall cost. Here we separate the total amount of incompatibility from its location. We introduce a dimensionless quantity $G_n^{(F)}$ that measures the alignment between the incompatibility distribution and the eigenvalues of the QFIM, and show how the Frobenius scale of the incompatibility contribution factorizes. We obtain a bound and prove the incompatibility cost lies between this bound and a rank-dependent multiple thereof. We also prove that at fixed sloppiness, or equivalently fixed Fisher volume, concentrating incompatibility into a single parameter plane reduces the optimized trade-off cost because the Fisher geometry can then be reshaped to allocate more Fisher area to that plane. A qutrit $SU(2)$ encoding numerically confirms that states with larger incompatibility strength can nevertheless incur a smaller cost if the matching factor $G$ is sufficiently small. Our results establish that the distribution of incompatibility relative to the Fisher eigenbasis is a central diagnostic for multiparameter estimation, beyond the total incompatibility strength.