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01.
arXiv (CS.CL) 2026-06-18

Compact Geometric Representations of Hierarchies

Computing geometric representations of data is a cornerstone of modern machine learning, typically achieved by training dual encoders which map queries and documents into a shared embedding space. Recent work of You et al. [NeurIPS '25] has extended this approach to hierarchical retrieval, where relevance is determined by the ancestor-descendant relationships in a Directed Acyclic Graph (DAG). While previous work has shown that valid embeddings exist when the number of descendants is small, these bounds degrade significantly for deep hierarchies, requiring dimensions as large as the total number of nodes. In this paper, we investigate compact reachability embeddings for more general graph classes and provide theoretical guarantees for representing hierarchies using embeddings whose dimension depends on structural graph parameters. We prove that for any directed tree, there exists a reachability embedding in constant dimension 3, independent of the tree's size or depth. We generalize this result to graphs characterized by treewidth $t$, constructing embeddings of dimension $O(t \log n)$, where $n$ is the number of nodes. Complementing these upper bounds, we provide matching or near-matching lower bounds, showing that dimension $\Omega(n)$ is necessary for general DAGs and $\Omega(t/\log(n/t))$ is required for graphs of treewidth $t$. We also obtain upper and lower bounds parameterized by the number of cross-edges in the DAG. We additionally show that our embeddings can be constructed on real world datasets, and that they give much smaller dimensions in high recall regimes compared to prior embeddings with theoretical guarantees.

02.
arXiv (CS.LG) 2026-06-24

Polaris: A Godel Agent Framework for Small Language Models through Experience-Abstracted Policy Repair

arXiv:2603.23129v3 Announce Type: replace Abstract: Gödel agent realize recursive self-improvement: an agent inspects its own policy and traces and then modifies that policy in a tested loop. We introduce Polaris, a Gödel agent for compact models that performs policy repair via experience abstraction, turning failures into policy updates through a structured cycle of analysis, strategy formation, abstraction, and minimal code pat ch repair with conservative checks. Unlike response level self correction or parameter tuning, Polaris makes policy level changes with small, auditable patches that persist in the policy and are reused on unseen instances within each benchmark. As part of the loop, the agent engages in meta reasoning: it explains its errors, proposes concrete revisions to its own policy, and then updates the policy. To enable cumulative policy refinement, we introduce experience abstraction, which distills failures into compact, reusable strategies that transfer to unseen instances. On MGSM, DROP, GPQA, and LitBench (covering arithmetic reasoning, compositional inference, graduate-level problem solving, and creative writing evaluation), a 7-billion-parameter model equipped with Polaris achieves consistent gains over the base policy and competitive baselines.

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

Spectrally Regularized Latent Flow Matching for Turbulence Generation

arXiv:2606.11691v1 Announce Type: new Abstract: Latent diffusion and flow matching have emerged as leading approaches for synthetic turbulence generation, yet they systematically under-represent dissipation-range amplitudes. We introduce a latent flow matching framework with a spectrally regularized compression stage that directly targets this failure mode. On a 256^2 DNS dataset at Re_f \approx 2250, replacing an MSE-trained VAE with a zone-weighted log-spectral objective raises deep-dissipation retained spectral power from 25% to 94% in reconstruction and from 20% to 79% in unconditional generation. The improved latent representation also yields a substantially better sampling cost-fidelity tradeoff: the MSE-trained latent space imposes a fundamental quality ceiling near DD bias -0.70 that no integrator or step-count can overcome, while the spectrally regularized latent space reaches DD bias -0.117 at just 20 function evaluations. Mechanistically, encoder-decoder swap experiments show that the improvement is driven primarily by encoder-induced latent reorganization rather than decoder capacity, while a support-amplitude decomposition reveals that MSE-trained models behave as conservative suppression models, minimizing pointwise error by attenuating intermittent high-wavenumber structure. Both pipelines recover the second-order structure function and the correct sign of S_3, indicating the correct cascade direction without explicit supervision. A small residual gap in the magnitude of S_3 suggests that phase-coherent triadic organization remains a complementary axis to amplitude fidelity for future generative turbulence models.

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

CRC-Screen: Certified DNA-Synthesis Hazard Screening Under Taxonomic Shift

Authors:

arXiv:2605.00074v2 Announce Type: replace-cross Abstract: DNA-synthesis providers screen incoming orders by searching the requested sequence against curated hazard lists. We show that this baseline collapses to a 100% false-flag rate when the hazardous sequence comes from a taxonomic family absent from the reference set: under Conformal Risk Control's certified miss-rate constraint, a low-discrimination signal forces the threshold below the entire test-benign mass. We compose three signals derived from a synthesis order's public annotation: $k$-mer Jaccard similarity to known toxins, the trimmed-mean score of a five-LLM judge panel, and cosine similarity to clustered embedding centroids. Fused under a monotone logistic aggregator and calibrated by Conformal Risk Control, the resulting screener certifies $\mathbb{E}[\mathrm{FNR}] \le \alpha + \mathrm{TV}$, where the additive term is the calibration-to-test distribution shift under family holdout (a certified ceiling of 24-49% across folds). Across ten leave-one-taxonomic-family-out folds at $\alpha=0.05$ on UniProt KW-0800 reviewed toxins, the calibrated screener achieves 0% empirical test miss rate on every fold and 0% test false-flag rate on nine of ten folds. The bound's finite-sample slack $1/(n_{\mathrm{cal}}+1)$ caps the certifiable miss rate at 1.77% on our 200-hazard subsample; reaching procurement-grade $\alpha=10^{-3}$ requires an $18\times$ larger calibration set, which the full reviewed UniProt KW-0800 corpus is large enough to deliver. The binding constraint on certifiable DNA-synthesis screening is calibration data, not algorithms. Code: https://github.com/najmulhasan-code/crc-screen

05.
arXiv (CS.CL) 2026-06-12

Unraveling Syntax: Language Modeling and the Substructure of Grammars

While language models achieve impressive results, their learning dynamics are far from understood. Many domains of interest – such as natural language syntax, coding languages, arithmetic – are captured by context-free grammars (CFGs). In this work, we extend prior work on neural language modeling of CFGs in a novel direction: how language modeling behaves with respect to CFG substructure, namely subgrammars. We define subgrammars, and prove a set of fundamental theorems connecting language modeling and subgrammars. We show that language modeling loss recurses linearly over its top-level subgrammars; applied recursively, the loss decomposes into losses for "irreducible" subgrammars. Under additional assumptions, and empirically, parametrized models learn subgrammars in parallel, unlike children who first master simple substructures. We find that subgrammar pretraining can improve final performance, but only for tiny models relative to the grammar, while alignment analyses show that pretraining consistently leads to internal representations that better reflect the grammar's substructure.

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

ExPLAIND: Unifying Model, Data, and Training Attribution to Study Model Behavior

arXiv:2505.20076v4 Announce Type: replace Abstract: Post-hoc interpretability methods typically attribute a model's behavior to its components, data, or training trajectory in isolation, and are often tied to a particular level of granularity along the local-to-global spectrum. This leads to explanations that lack a unified view and may miss key interactions. We present ExPLAIND, a theoretically grounded, unified framework that integrates model components, data, and training trajectory while supporting explanations across granularities. We generalize recent work on gradient path kernels, reformulating models trained by AdamW as kernel machines. From the resulting kernel feature maps, we derive novel parameter-wise and step-wise influence scores. We empirically validate the resulting decomposition of model behavior in several settings and apply ExPLAIND to two case studies. Our findings on a Transformer exhibiting Grokking support previously proposed learning phases, while refining the final phase as one in which outer layers align around a representation pipeline learned after memorization. For EuroLLM pretraining, ExPLAIND reveals a two-phase dynamic, with the first characterized by outer-layer MLP learning and the second by increased relative influence of intermediate attention layers. These results establish ExPLAIND as a unified framework for interpreting model behavior and training dynamics.

07.
arXiv (CS.CV) 2026-06-16

Stepwise Token Selection for Efficient Multimodal Large Language Models

In multimodal large language models (MLLMs), inference cost is largely dominated by the visual token prefix rather than the language backbone, making token reduction a key factor for improving efficiency. Existing approaches typically assign independent importance scores to visual tokens and retain a fixed number of top-ranked tokens, implicitly assuming token independence and a uniform compression ratio across inputs. In this work, we reformulate visual token pruning as a sequential decision-making process. Specifically, we introduce a pointer-style selection mechanism that iteratively chooses informative tokens, conditioning each decision on previously selected ones, and dynamically determines when to stop via a learned termination action. This enables joint optimization of both the selected subset and its size. To enable end-to-end training under standard language modeling objectives, we design a differentiable relaxation based on a variance-preserving noise interpolation scheme, allowing gradients to propagate through the discrete selection process. Extensive experiments on LLaVA-v1.5-7B and Qwen2.5-VL-7B demonstrate that our approach consistently outperforms fixed-ratio baselines across different compression levels. Under aggressive pruning that removes 88.9% of visual tokens, our method preserves 94.6% of the original accuracy while achieving a 1.88x speed-up in prefill latency.

08.
arXiv (quant-ph) 2026-06-19

Benchmark of quantum algorithms for ground state preparation in the presence of noise

arXiv:2606.20551v1 Announce Type: new Abstract: We compare the performance of representative cooling, adiabatic, and optimization algorithms for ground-state preparation in the presence of noise. Using an exactly solvable family of quadratic fermionic Hamiltonians subject to depolarizing noise, we derive the scaling of the achievable relative energy as a function of the noise rate and support these results with numerical simulations. The Hamiltonian exhibits two phases, separated by a quantum phase transition. As expected, the performance of the different algorithms depends on the phase: adiabatic evolution is favorable in the trivial phase, while a multi-frequency cooling algorithm, as proposed in [1], becomes competitive or superior in the topological phase, where gap-closing limits adiabatic protocols. We further present numerical results for the quantum approximate optimization algorithm [2], showing that it performs competitively with cooling in the trivial phase but is typically outperformed in the topological regime. Finally, we show that for this model the cooling protocol exhibits enhanced robustness to parameter imperfections, highlighting its potential advantage for realistic implementations of noisy quantum state preparation. The analytical approach developed here, in conjunction with numerical validation, establishes an extendable approach to benchmarking ground-state preparation algorithms.

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

MMLongEmbed: Benchmarking Multimodal Embedding Models in Long-Context Scenarios

Recent advancements have significantly expanded the theoretical context windows of Multimodal Embedding Models (MEMs). However, larger context windows do not necessarily translate into effective comprehension and representation of long-context multimodal inputs, which remains a critical bottleneck for real-world deployment. To address the lack of systematic evaluation in this setting, we introduce MMLongEmbed, the first comprehensive benchmark for evaluating MEMs in long-context scenarios. MMLongEmbed comprises four retrieval tasks spanning multiple context-length ranges, covering text, document, and video modalities. Through extensive evaluation of state-of-the-art models, we find that current architectures rely heavily on superficial feature matching and struggle to capture deep semantic and structural dependencies. We further observe that performance degradation varies systematically with context length and key information placement. Moreover, models exhibit substantially different robustness to redundant contextual information across modalities. For reproducibility, the benchmark and code are publicly available.

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

Configurable Holography: Towards Display and Scene Adaptation

Rendering holograms for holographic displays is often an iterative and computationally costly process. Emerging learned holography methods have alleviated this bottleneck by enabling fast hologram rendering with improved reconstruction quality. However, existing methods still depend on fixed display hardware and scene parameters, requiring retraining for each new configuration. This limits rapid adaptation to different visual needs, including scene brightness, user focus preference, and hardware compatibility. We introduce Configurable Holography, a learned CGH framework in which a single model adapts to diverse display-scene parameters through explicit conditioning, eliminating the need for retraining. As a prototype, we present a configurable structure and derive a family of models that continuously adapt to propagation distance, volume depth, peak brightness, pixel pitch, and wavelength. To further improve efficiency, we incorporate auxiliary monocular depth estimation for depth-aware 3D hologram synthesis from RGB-only inputs and apply knowledge distillation for interactive inference. Our extensive simulation and hardware experiments on three holographic display prototypes with different combinations of configurations show on-par reconstruction quality with existing methods, offering up to 2x speed-up in fp32. Our work represents an initial step toward flexible, general-purpose learned holography systems that can seamlessly adapt across diverse hardware and user-specific visual requirements.

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

ECA: Efficient Continual Alignment for Open-Ended Image-to-Text Generation

Incremental Learning (IL) for Open-ended Image-to-Text Generation (OpenITG) enables models to continuously generate accurate, contextually relevant text for new images while preserving previously acquired knowledge. Unlike prior studies, this paper addresses a more practical scenario in which the predominant category of visual data shifts over time as environments evolve. In this context, we introduce a new notion of continual alignment, which incrementally adapts the alignment module within pre-trained VLMs to preserve high-quality cross-modal representations. Based on this idea, we propose Efficient Continual Alignment (ECA), a novel exemplar-free IL approach for OpenITG. The key challenge is enabling the model to acquire new, task-specific features while minimizing interference with the established alignment without accessing raw data from previous tasks. To address this, ECA employs three core mechanisms: a Mixture of Query (MoQ) module that adapts task-specific query tokens, a Fisher Dynamic Expansion (FeDEx) that dynamically expands model structure based on a Fisher Information Matrix (FIM)-based metric, and an embedding dictionary with Dictionary Replay (DR) to retain past knowledge. To evaluate ECA's performance, we construct four new IL OpenITG benchmarks that better reflect real-world scenarios. Experimental results demonstrate that ECA significantly mitigates catastrophic forgetting and improves IL performance compared to baseline methods. Code and benchmarks are available at https://github.com/Snowball0823/ECA.

13.
medRxiv (Medicine) 2026-06-10

Developing a Unified Criminal Justice Pathway into Drug and Alcohol Treatment from Police Custody: A Public Health Service Evaluation and Pathway-Design Project in Blackpool, United Kingdom

Introduction: Blackpool, England's most deprived local authority, has the highest drug-related death rate in the country. People in police custody with problem substance use are a key Core20PLUS5 inclusion-health group, yet referral from the police into structured drug and alcohol treatment is fragmented and relies heavily on self-report. We evaluated the current police-to-treatment route in Blackpool and designed an evidence-informed unified pathway. Materials and Methods: A mixed-methods service evaluation and pathway-design project was conducted during a six-month General Practice / Public Health rotation. Routinely collected referral data from Horizon (the local specialist drug and alcohol service) covering the 47-month period from December 2019 to October 2023 were analysed. Findings were triangulated with national policy, the Project ADDER and Liaison and Diversion evaluations, and the international evidence on police-led pre-arrest diversion. Results: Of 5,900 total referrals into Horizon over 47 months, only 269 (4.56%) originated from the police. Police referrals accounted for fewer than 5% of monthly referrals in 30 of 47 months, for 5 to 9.9% in 16 months, and for >/= 10% in only one month (10.8%, December 2022). Blackpool recorded 76 drug-misuse deaths in 2019-21 (19.4 per 100,000, approximately four times the England rate). A six-step unified pathway is proposed: Initiate Referral (opt-out, from ADDER Police and Liaison and Diversion); Initial Assessment; Tailored Treatment Plan; Continuous Support; Collaboration and Monitoring; and Evaluation and Adjustment. Conclusions: Police contact is markedly under-used as a gateway to treatment despite Blackpool having the highest drug-related mortality in England. An opt-out, multi-agency pathway anchored in Core20PLUS5 has the potential to narrow the treatment gap, reduce re-offending, and address the structural health inequalities that drive premature mortality.

14.
arXiv (CS.CL) 2026-06-24

BehaviorBench: Benchmarking Foundation Models for Behavioral Science Tasks

Foundation models have been increasingly applied to behavioral science domains such as psychology, sociology, and economics. While these models show promise in individual tasks such as survey response prediction and human-subject experiment simulation, there remains no systematic understanding of how well they perform across diverse behavioral science tasks, contexts, and populations. We introduce BehaviorBench, a comprehensive benchmark that evaluates foundation models along four core capabilities: (1) behavior prediction and simulation, (2) strategic decision-making, (3) subject-trait inference, and (4) behavioral knowledge application. Crucially, BehaviorBench evaluates model outputs at both the individual and distributional levels, capturing not only per-subject accuracy but also population-level alignment, an essential requirement for behavioral validity. Leveraging the tasks in BehaviorBench, we further develop Be.FM-1.5, extending the Be.FM family of behavioral foundation models fine-tuned on behavioral data. Our results reveal a considerable gap: proprietary general-purpose models excel at individual-level prediction and knowledge-intensive tasks, whereas behavioral foundation models, fine-tuned on behavioral data, achieve substantially stronger distributional alignment. Notably, Be.FM-1.5 leads on distributional metrics and remains competitive on individual-level metrics, suggesting that proper behavioral adaptation can close the gap. Our results highlight the importance of distributional evaluation, establish BehaviorBench as a foundation for developing and assessing behaviorally aligned AI systems, and demonstrate Be.FM-1.5's potential for a broad range of behavioral science studies. Our BehaviorBench and Be.FM-1.5 models can be accessed via https://umich-foreseer.github.io/behaviorbench/.

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

The Reservoir Attention Network: Cross-Pass State in Pretrained Transformers via Content-Addressable Reservoir Injection

Authors:

arXiv:2606.15678v1 Announce Type: cross Abstract: A feasibility and dynamics study of the Reservoir Attention Network (RAN), an architecture that injects a fixed, randomly-initialized reservoir into the mid-layer attention of a pretrained transformer to carry state across forward passes. Experiments span GPT-2 (124M, 355M) to Qwen2.5 (0.5B, 1.5B) on a single consumer GPU. The tasks are minimal probes chosen to isolate individual mechanisms; the broader always-alive agent vision is treated throughout as compute-limited future work, not a claim of this paper. The reservoir is left untrained (fixed random) by design: this isolates whether untrained recurrent dynamics alone suffice to carry usable cross-pass state, leaving trained recurrence as a complementary, more expensive direction.

16.
arXiv (CS.CL) 2026-06-12

Agent-based models for the evolution of morphological alternation patterns

Why is the past of English "go" the apparently unrelated "went"? Such alternations are frequent in languages. They neither aid communication nor learnability, yet they can be persistent, surviving over centuries or millennia. We present a multi-agent simulation of the emergence of morphological stem and inflection alternations. Alternate forms arise by phonological changes or, as with "go/went", from lexical alternatives associated with a subset of the population. When an agent 'hears' another agent use a novel form for a slot in the paradigm of a word (say, the past tense of go), they will with some probability adopt that form, possibly spreading its use to other slots in the paradigm that shared the same original form. Thus alternative forms can spread through the population and become entrenched as stem or inflectional marker alternants. Unlike many previous computational studies, our system allows for naturalistic lexical forms, realistic phonological rules, lexicons with hundreds or thousands of entries, and agent populations in the tens or hundreds. It supports several network topologies, diffusion patterns and agent adoption policies. One issue with such simulations is evaluation: how realistic is the resulting morphology compared to those of real languages? We introduce the AI Historical Linguist, a novel Large Language Model-driven system that models a debate between two historical linguists. We use this to compare a set of real language morphologies, disguised morphologies, and experimentally evolved morphologies. The results suggest that among the factors that favor more plausible morphologies are scale-free social networks and random Bernoulli adoption of forms. We also present three case studies modeling attested historical changes, allowing us to test what might have happened if history had been different. All code and data are released.

17.
arXiv (CS.CL) 2026-06-12

Detect, Remask, Repair: Diffusion Editing for Faithful Summarization of Evolving Contexts

Summaries of real-world events can become outdated as contexts evolve and new information arrives. A common response is to generate a new summary from the updated context, but full regeneration discards the previous draft, can obscure what changed, and may be unnecessary when only a few claims are unsupported. We study localized faithfulness repair: updating outdated spans in an existing summary while preserving supported content. We propose DETECT-REMASK-REPAIR, a diffusion-based framework that identifies, remasks, and repairs outdated regions with masked diffusion language models. To evaluate evolving-context summarization, we introduce StreamSum, a benchmark of synthetic event timelines. Experiments on DialogSum and StreamSum show that localized diffusion repair provides a controllable alternative to full rewriting: faithfulness-steered repair improves early drafts, one-step repair reduces repair cost to under half a second, with the framework enabling faithfulness-speed-preservation tradeoffs across datasets. We also find that the framework can provide a post-hoc correction step that improves faithfulness for autoregressive systems.

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

SurroundNEXO: Ego-Centric Metric Bridging for Spatially Consistent Geometry in Autonomous Driving

Modern autonomous driving depends on accurate metric 3D understanding for perception, reconstruction, and planning, which in turn requires reliable multi-camera depth prediction. However, the outward-facing nature of vehicle-mounted surround-view camera rigs inherently limits visual overlap across views, challenging the correspondence-based assumptions that underpin conventional multi-view geometry. To bridge this gap, we present SurroundNEXO, named after the Spanish word nexo for a geometric link, a low-overlap multi-camera metric depth framework that grounds cross-view reasoning in ego-centric geometry rather than dense visual correspondences. Instead of directly enforcing early global fusion, SurroundNEXO first assigns image tokens globally comparable ego-frame viewing directions through Ego-Ray Positional Encoding, then uses sparse LiDAR measurements as metric anchors to propagate absolute scale cues, and finally expands feature interaction progressively from view-local modeling to decomposed spatio-temporal reasoning and global integration. This design enables metric-scale depth prediction with improved spatial consistency across weakly overlapping cameras. Across low-overlap autonomous driving benchmarks, including NuScenes, Waymo and DDAD, SurroundNEXO reduces single-view error by 33.2%, improves cross-view consistency by 10.5%, and enhances metric reconstruction quality by 25.6% compared with SOTA methods. It further remains robust under extremely sparse depth prompts and exhibits strong zero-shot generalization to unseen camera layouts.

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

Mechanistic Analysis of Catastrophic Forgetting in Large Language Models During Continual Fine-tuning

Sequential fine-tuning of Large Language Models (LLMs) adaptation to target tasks often triggers catastrophic forgetting, where the acquisition of novel target skills degrades ancestral capabilities. This paper presents a systematic comparative study of catastrophic forgetting across twenty premier models representing the state-of-the-art in mid-2026. We categorize our investigation into two primary research lines: (i) a behavioral and semantic output drift analysis of ten leading closed-source models (including Claude Fable 5, GPT-5.5 High, and Gemini 3.5 Flash), and (ii) a deep mechanistic interpretation of ten prominent open-weight architectures (such as DeepSeek-V4-Pro, Llama 4 Maverick, and Qwen 3.6-27B). Through weight-space trajectory tracking, Centered Kernel Alignment (CKA), and routing gate drift calculations in Mixture-of-Experts (MoE) layers, we localize the neural circuits highly susceptible to parameter overwriting. Our findings indicate that early-layer attention heads exhibit systemic entropic dispersion, while mid-to-deep feed-forward networks (or sparse expert blocks) suffer localized representation collapse. Informed by these insights, we introduce Low-Rank Circuit Projection (LRCP), a subspace-regularized training intervention. Empirical evaluations show that LRCP successfully mitigates up to 94.2% of ancestral capabilities in open-weight configurations and matches the adaptation velocity of standard PEFT baselines.

20.
arXiv (CS.CL) 2026-06-19

From Texts to Scores: Tracing the Emergence of Essay Quality Representations in Large Language Models

Recent advances in Large Language Models (LLMs) have substantially transformed Automated Essay Scoring (AES), yet the internal mechanisms underlying LLM-based scoring remain poorly understood. In this work, we systematically analyze the hidden representations of eight LLMs across two English essay datasets (ASAP++, CSEE) and one Portuguese dataset (ENEM). Using linear probing, cross-prompt generalization, dimensionality reduction, and neuron-level analyses, we find consistent evidence that essay quality information is encoded in a linearly accessible form within LLM representations. These representations emerge progressively across layers, remain robust across prompting strategies, and partially transfer across essay prompts despite differences in scoring rubrics. In addition, nonlinear probes provide only marginal and inconsistent improvements over linear probes, suggesting that most essay quality information is already linearly decodable. We further identify individual ``essay scoring neurons'' whose activations strongly correlate with essay scores and whose behavior is sensitive to targeted intervention. Moreover, the layer-wise distribution of these neurons systematically shifts with essay length, with longer essays relying more heavily on deeper layers. Overall, our findings provide evidence that LLMs encode structured representations related to essay quality and offer new insights into the interpretability of LLM-based AES systems.

21.
bioRxiv (Bioinfo) 2026-06-19

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

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

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

Convergence Rate Analysis of the AdamW-style Shampoo: Unifying One-Sided and Two-Sided Preconditioning

arXiv:2601.07326v4 Announce Type: replace-cross Abstract: This paper studies AdamW-style Shampoo, an effective variant of the classical Shampoo that won the external tuning track of the AlgoPerf neural network training competition. Our analysis unifies one-sided and two-sided preconditioning. When the exponents of the two preconditioners sum to $1/2$, we establish the convergence rate $\frac{1}{K}\sum_{k=1}^KE\left[||\nabla f(X_k)||_*\right]\leq O(\frac{\sqrt{m+n}C}{K^{1/4}})$, where $K$ represents the number of iterations, $(m,n)$ denotes the dimensions of the matrix-valued parameters, and $C$ matches the constant appearing in the optimal convergence rate of SGD. Theoretically, the nuclear norm and Frobenius norm satisfy $||\nabla f(X)||_F\leq ||\nabla f(X)||_*\leq \sqrt{\min\{m,n\}}||\nabla f(X)||_F$, which suggests that our convergence rate is analogous to the optimal $\frac{1}{K}\sum_{k=1}^KE\left[||\nabla f(X_k)||_F\right]\leq O(\frac{C}{K^{1/4}})$ convergence rate of SGD in the ideal case where $||\nabla f(X)||_*= \Theta(\sqrt{\min\{m,n\}})||\nabla f(X)||_F$ and $m$ and $n$ are of comparable magnitude. Then, we extend our analysis to settings where the preconditioning exponents do not sum to 1/2, and establish convergence with an explicit but more involved rate.

23.
arXiv (math.PR) 2026-06-16

A Low-Regularity Semigroup Sewing Lemma via Quotient Structures

arXiv:2606.16164v1 Announce Type: new Abstract: We develop a low-regularity Sewing theory for the semigroup coboundary $\hat\delta=\delta-a$ associated with a strongly continuous semigroup $S$. Unlike the ordinary low-regularity Sewing problem, the semigroup setting has an intrinsic algebraic non-uniqueness below the threshold $1$, in the sense that solutions are canonical only modulo semigroup cocycles. Accordingly, the natural target is a quotient space rather than an increment space. We identify this quotient structure and construct the corresponding semigroup Sewing map. The construction uses a frozen terminal-time transform, which rewrites semigroup defects, for each terminal time, as ordinary low-regularity Sewing problems on a frozen simplex. This reduction, however, does not by itself produce a genuine semigroup increment; the main additional step is to prove that the frozen solution classes are compatible as the terminal time varies and hence assemble into a canonical quotient class for $\hat\delta$. This yields canonical classes for $0

24.
arXiv (CS.LG) 2026-06-15

Riemannian Metric Matching for Scalable Geometric Modeling of Distributions

arXiv:2606.14334v1 Announce Type: new Abstract: High-dimensional datasets often concentrate near low-dimensional structures, but estimating their geometry from samples typically relies on graphs and kernels that scale poorly with dataset size and dimension. We propose Riemannian metric matching: a denoising probabilistic framework for learning the Riemannian geometry of data using neural networks. Specifically, we learn the carré du champ operator, which, using diffusion geometry, gives us access to the Riemannian geometry toolkit for downstream machine learning and statistical tasks. Our key observation is that the carré du champ operator can be formulated as a conditional expectation over random perturbations of the data, which can be exploited for sample-wise training and constant cost, amortized inference without explicit kernel construction. Empirically, metric matching rivals or improves the accuracy of $k$-NN-based diffusion geometry estimators, while enabling amortized inference that is up to $400\times$ faster, and supports graph-free geometric analysis on high-dimensional images where nearest neighbors break down.

25.
arXiv (CS.CV) 2026-06-15

A Qualitative Review of GenAI-Based Methods for Data Generation and Augmentation in Industrial Computer Vision Applications

AI-driven computer vision applications require a profound database to ensure predictable behaviors and performance. Such predictable behaviors are especially important for industrial applications in gaining trust from users. However, such a database is not readily available in industrial applications, and its acquisition is not trivial either. Active learning methods can be applied to ramp up data within a project deployment to iteratively increase the database, and thus the application predictability. Unfortunately, we observe that this often leads to a loss of user trust in the application, which is difficult to regain once lost. This leads to a "chicken-and-egg" dilemma in which neither the database nor the application is developed. In this work, we review state-of-the-art methods and approaches to further boost the database the initial active data ramp-up phase. Here, we focus on recent advancements in GenAI-based data generation and augmentation methods and review their adaptability on an industrial computer vision classification use case. Although we observe a potential for automatic data ramp-up, we also see a domain miss match in between the source (training environment) and target (industrial use-case) - regarding context defined in natural language and object characteristics.