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01.
arXiv (math.PR) 2026-06-11

Additive Noise, Shift Recovery, and Signed Signals in the Cumulative Distribution Transform

arXiv:2606.11432v1 Announce Type: cross Abstract: The cumulative distribution transform (CDT) is a quantile-based transport representation that exactly linearizes one-dimensional translations of positive densities. We study how this structure behaves under additive perturbations and how it can be exploited for shift recovery. Under a local nondegeneracy condition, we derive a first-order expansion showing that additive noise in physical space induces a nonlocal perturbation in CDT space through the primitive of the noise, weighted by the reciprocal density. This yields an explicit description of transform-domain sensitivity and shows, in particular, that perturbations are amplified in low-density regions. When the physical-space perturbation is modeled as a centered Gaussian random field, the induced first-order CDT perturbation is again Gaussian, with an explicit covariance kernel. We then use this structure to study recovery in CDT coordinates. In the known-template setting, the transport shift is obtained by projection onto the constant mode, giving an explicit estimator together with exactness in the noiseless case and a stability bound under perturbations. In the unknown-template setting, multiple observations permit joint recovery of the shifts and a common template up to the natural constant-mode gauge, leading to a simple de-shift–and–average procedure. We also consider a signed-signal analogue based on the signed cumulative distribution transform (SCDT), where shifts are estimated numerically by feature matching and unknown templates are recovered by alternating alignment and averaging. Numerical experiments validate the perturbation analysis and illustrate effective recovery for both density-valued and signed signals.

02.
arXiv (CS.CV) 2026-06-16

What Should a Streaming Video Model Remember?

Streaming video understanding models must answer queries at any moment during an ongoing stream, using only what they have observed so far and under fixed memory and computation budgets. Existing methods address this by adding memory banks, retrieval modules, or visual token compression to preserve long-range history. However, strong recent-window baselines show that indiscriminate history injection can dilute current-scene perception, suggesting that the key challenge is not whether to use memory, but how to allocate it selectively. We formulate this as budgeted online latent evidence allocation and propose SelectStream, a selective latent-memory framework that keeps the current observation directly visible to a frozen VLM while exposing historical information only through a compact, query-conditioned evidence budget. Three coordinated mechanisms govern when to write, what to preserve, and how to retrieve: surprise-driven adaptive windowing, priority-preserving consolidation, and query-conditioned graph reasoning over a fixed-capacity latent memory graph. Retrieved evidence is calibrated and injected as latent tokens for answer generation, without replaying frames or growing the context with stream length. Experimental results show that SelectStream achieves strong online streaming performance and preserves general video understanding, reaching 82.67\% on StreamingBench, 67.03\% on OVO-Bench, and 74.4\% average accuracy on offline video benchmarks, while outperforming strong recent-window baselines and prior streaming memory methods.

03.
arXiv (CS.LG) 2026-06-12

The Stable Recovery Manifold: Geometric Principles Governing Recoverability in Continual Learning

arXiv:2606.13637v1 Announce Type: new Abstract: Catastrophic forgetting is often viewed as the destruction of previously learned knowledge during sequential learning. Building on the Accessibility Collapse framework, we investigate the geometric structure of recoverability in continual learning. Using Split CIFAR-100 and a sequentially trained ResNet-18, we analyze recoverability, representational drift, and recovery complexity across ten tasks. We introduce Recovery Subspace Dimensionality (k_t), a measure of the minimum number of singular directions required to preserve 90 percent of full probe performance. Contrary to our Recoverability Diffusion hypothesis, recovery dimensionality remains stable throughout training (mean k_t = 8.0) despite substantial representational drift. Principal-angle drift strongly predicts recoverability (r = -0.862), and a simple geometric model explains 82.2 percent of recoverability variance. These findings support the Stable Recovery Manifold hypothesis, suggesting that forgotten knowledge remains compactly decodable despite representational reorganization. The results indicate that catastrophic forgetting is primarily an accessibility and manifold-alignment problem rather than information destruction.

04.
arXiv (CS.LG) 2026-06-17

Learning Upper Lower Value Envelopes to Shape Online RL: A Principled Approach

arXiv:2510.19528v2 Announce Type: replace-cross Abstract: We investigate the fundamental problem of leveraging offline data to accelerate online reinforcement learning - a direction with strong potential but limited theoretical grounding. Our study centers on how to learn and apply value envelopes within this context. To this end, we introduce a principled two-stage framework: the first stage uses offline data to derive upper and lower bounds on value functions, while the second incorporates these learned bounds into online algorithms. Our method extends prior work by decoupling the upper and lower bounds, enabling more flexible and tighter approximations. In contrast to approaches that rely on fixed shaping functions, our envelopes are data-driven and explicitly modeled as random variables, with a filtration argument ensuring independence across phases. The analysis establishes high-probability regret bounds determined by two interpretable quantities, thereby providing a formal bridge between offline pre-training and online fine-tuning. Empirical results on tabular MDPs demonstrate substantial regret reductions compared with both UCBVI and prior methods while remaining competitive with related approaches.

05.
bioRxiv (Bioinfo) 2026-06-21

Machine learning evaluation of gene expression-based ALS subtypes across brain and blood tissues

The clinical and molecular heterogeneity observed in amyotrophic lateral sclerosis (ALS) presents a challenge for diagnosis, prognosis, and treatment. RNA sequencing of post-mortem brain samples from ALS patients has identified several subtypes with distinct molecular signatures. We sought to evaluate these subtypes across diverse tissues and datasets and assess the feasibility of supervised machine learning models for sample classification. Unsupervised clustering and pathway analysis were performed to confirm the presence of ALS subtypes in motor cortex samples. Three machine learning strategies were then used to create models based on post-mortem motor cortex expression data of 112 people with ALS from the London Neurodegenerative Diseases Brain Bank. These models were subsequently improved through feature selection and evaluated in independent cohorts from motor cortex (n = 257, NYGC ALS Consortium) and blood (n = 96, Macquarie University Neurodegenerative Disease Biobank) samples. Multi-class linear discriminant analysis (LDA) models were then used for subtype classification. Clustering of ALS post-mortem motor cortex samples confirmed the presence of three subtypes: neuroinflammation (ALS-Neu), extracellular matrix organisation and muscle contraction (ALS-OxA), and synaptic and neuropeptide signalling (ALS-SNs). Among all machine learning strategies, random forests produced the most accurate and stable models for binary classification (~93% accuracy across the three subtypes). After feature selection, random forest models were able to classify samples from an independent post-mortem motor cortex cohort in their respective subtypes (AUC of ~0.98 across the three subtypes). When these models were evaluated in blood using LDA, we found consistent clustering patterns, with samples aligning in the same subtype regions of the post-mortem motor cortex samples, with ALS-SNs being the subtype in which samples were classified with the highest confidence (LDA class probability ~86%). Moreover, classification for this subtype improved when blood samples were collected closer to death. Our findings support the presence of three gene expression-based ALS subtypes in motor cortex samples and the utility of machine learning strategies for subtype classification. We also observed that the subtypes identified in the brain partially match those in the blood, with samples from the late stages of the disease more likely to be correctly predicted into the ALS-SNs cluster. This suggests a longitudinal effect in subtype identification that requires further investigation.

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

SPARC: Reliable Spatial Annotations from Robot Demonstrations at Scale

This work introduces Spatial Annotations from Robot Demonstrations with Reliability Calibration (SPARC), a risk-aware framework that automatically labels robot demonstrations with structured spatial annotations and assigns each annotation a reliability score. Structured spatial annotations, such as bounding boxes, object trajectories, and manipulation phase labels, benefit a broad range of robotics applications from training grounded robot policies and embodied foundation models to motion planning and hierarchical task composition. Existing automated pipelines generate such annotations at scale but provide no reliable quality signal: detector confidence is poorly calibrated for annotation correctness, forcing a choice between accepting noisy labels or discarding useful samples. In contrast to existing automated pipelines, SPARC leverages the spatio-temporal structure inherent to robot tasks to generate a reliability signal, reducing noisy labels and retaining more useful samples. We further introduce Interaction-Aware Bench (IA-Bench), a benchmark that measures model accuracy in grounding the locations of interacted objects in robot demonstrations. On 1.7k human-annotated demonstrations spanning diverse embodiments and scenarios, SPARC significantly outperforms detection-only baselines in localization accuracy while retaining three times more samples at high-precision operating points. Our experiments demonstrate that models finetuned on our annotations achieve state-of-the-art results on object-grounding and pointing benchmarks among similarly sized models, while remaining competitive on broader spatial-reasoning suites without manually verified or annotated training data. Furthermore, policies trained on SPARC-generated annotations outperform baselines in cluttered, visually ambiguous real-world scenes. Code, data, and models are available at intuitive-robots.github.io/sparc-labeling.

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

Self-Guidance: Enhancing Neural Codecs via Decoder Manifold Alignment

arXiv:2606.12940v1 Announce Type: cross Abstract: Neural speech codecs based on Vector-Quantized VAEs (VQ-VAEs) are core audio tokenizers for speech LLMs, yet their reconstruction fidelity is bottlenecked by quantization error. Modifying the quantizer or increasing model capacity are common fixes, but they complicate downstream language modeling. Our core idea is to align the decoder's internal feature manifolds when processing both the quantized tokens and their original continuous embeddings, using a lightweight feature-mapping loss. This requires minimal training overhead and no inference-time changes. Applied to XCodec2, self-guidance improves all reconstruction metrics, achieving state-of-the-art low-bitrate performance. Notably, it enables a 4x codebook reduction without fidelity loss, which downstream TTS experiments show significantly improves LLM-based synthesis by simplifying the token modeling space. Multiple statistical observations and visualizations corroborate the enhanced internal manifold alignment in the decoder. Extensive experiments confirm its generality across various inductive biases. Self-guidance thus establishes an efficient, broadly applicable method for high-fidelity neural audio coding.

08.
arXiv (CS.CL) 2026-06-17

Algorithmic Prompt Generation for Diverse Human-like Teaming and Communication with Large Language Models

Understanding how humans collaborate and communicate in teams is essential for improving human-agent teaming and AI-assisted decision-making. However, relying solely on data from large-scale user studies is impractical due to logistical, ethical, and practical constraints, necessitating synthetic models of multiple diverse human behaviors. Recently, agents powered by Large Language Models (LLMs) have been shown to emulate human-like behavior in social settings. But, obtaining a large set of diverse behaviors requires manual effort in the form of designing prompts. On the other hand, Quality Diversity (QD) optimization has been shown to be capable of generating diverse Reinforcement Learning (RL) agent behavior. In this work, we combine QD optimization with LLM-powered agents to iteratively search for prompts that generate diverse team behavior in a long-horizon, multi-step collaborative environment. We first show, through a human-subjects experiment, that humans exhibit diverse coordination and communication behavior in this domain. We then present a series of experiments showing that our approach captures behaviors that are difficult to observe without large-scale data collection, and a follow-up user study to show that these generated behaviors are human-like. Our findings highlight the combination of QD and LLM-powered agents as an effective tool for studying teaming and communication strategies in multi-agent collaboration.

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

Dense Supervision, Sparse Updates: On the Sparsity and Geometry of On-Policy Distillation

arXiv:2606.13657v1 Announce Type: new Abstract: On-policy distillation (\textsc{OPD}) has recently become a prominent post-training recipe as it combines two desirable ingredients: on-policy student trajectories and dense teacher supervision, yet how this hybrid changes a model's parameters remains unclear. Across several language and vision-language model pairs and use cases, our analysis yields two main findings. On sparsity, \textsc{OPD}-style updates are small and coordinate-sparse. They are distributed across layers and are usually FFN-heavy. This sparse structure is operationally useful: training only the discovered subnetwork recovers nearly the same performance as full \textsc{OPD}. However, the sparsity-inducing SGD optimizer underperforms AdamW in our optimizer ablation, likely because dense teacher supervision preserves heterogeneous coordinate-wise gradient scales where AdamW's adaptive scaling remains useful. On geometry, the updates are numerically full-rank but spectrally concentrated; they lie mostly away from the principal singular subspaces of the source weights and fall disproportionately on coordinates where the source weights are close to zero. These findings suggest that dense teacher supervision does not turn \textsc{OPD} into ordinary dense parameter rewriting; instead, \textsc{OPD} retains important geometric signatures of on-policy post-training.

10.
arXiv (CS.LG) 2026-06-17

QueryMarket: Cost-Aware Online Active Learning in Data Markets

arXiv:2606.17805v1 Announce Type: new Abstract: Data acquisition is a major bottleneck for learning in real-time streams: analysts must decide on the fly which labels to purchase while respecting a rolling budget. However, existing online active learning rarely unifies pricing, information gain, and rolling budget constraints under concept drift. We introduce QueryMarket, a market-inspired framework that queries each incoming data point based on its estimated utility to the model and its price. Within this framework, we propose OVBAL (online variance-based active learning), which integrates data pricing with information-driven selection by estimating each sample's marginal utility via a D-optimality criterion with exponential forgetting and executing cost-aware purchases under rolling budget constraints. OVBAL yields a simple, fully online decision rule that adapts to nonstationary streams and heterogeneous label costs. Experiments on synthetic data and a real-world solar power generation forecasting task show that OVBAL is particularly effective under seller-centric pricing and yields a more favorable long-run error-cost trade-off in the real-world task under both pricing schemes.

11.
arXiv (CS.CV) 2026-06-15

Pix2Pix-Hybrid: Structure-Guided Conditional Synthesis of Hajj Crowd Images with Multi-Channel Conditioning and Weak Attribute Supervision

Developing accurate crowd-counting models for Hajj pilgrimage scenes remains challenging because domain-specific annotated images are scarce and data collection during large gatherings raises privacy concerns. To address these limitations, this paper proposes Pix2Pix-Hybrid (P2P-H), a hybrid conditional GAN for structure-guided Hajj crowd-image synthesis and data augmentation. P2P-H builds on Pix2Pix and employs a U-Net generator conditioned on eight input channels that jointly encode structural cues (edges and grayscale) and contextual attributes (crowd density and time of day). To capture detailed textures in dense scenes, the framework integrates two multi-scale PatchGAN discriminators operating at different resolutions. The training procedure combines adversarial, perceptual, and feature-matching objectives with adaptive data augmentation and stabilization strategies. The model was trained on 993 real Hajj frames collected from 60 publicly available video sources, with conditioning attributes derived automatically to reduce manual labeling effort. Using this framework, we constructed CrowdH, a synthetic dataset of 10,000 high-resolution Hajj crowd images. Experimental results show that P2P-H improves structure-preserving conditional synthesis quality compared with Pix2Pix and StyleGAN2-ADA baselines and shows favorable transfer to other crowd datasets. To assess downstream utility, we further constructed CrowdH-Mix-469, an annotated mixed real-synthetic dataset comprising 384 real Hajj images and 85 selected synthetic images,and evaluated five crowd-counting models under real-only and real-plus-synthetic training. The selected synthetic data reduced MAE across all five models, with the strongest gain observed for CSRNet.

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

Where, What, Why, and Importance: Structured Defect Grounding for Text-to-Image Feedback

Despite generating increasingly photorealistic images, text-to-image (T2I) models still exhibit localized, subtle, and structurally complex failures. Diagnosing these failures requires instance-level feedback that answers where a defect occurs, what type it is, why it is defective, and its importance to overall image quality. While recent dense-feedback methods move beyond scalar supervision, their heatmap-centric representations still formulate diagnosis as pixel-field regression, making it difficult to localize variable-cardinality defects and bind semantic reasons to individual failures. To address this representation bottleneck, we propose Structured Defect Grounding (SDG), which casts T2I diagnosis as structured set prediction by modeling each defect as a (location, type, reason, importance) tuple. To make this formulation trainable and measurable, we introduce SDG-30K, a 30K-image dataset with box-grounded annotations across four modern T2I generators, together with a dedicated evaluation protocol, SDG-Eval. Building on this structured representation, we further present a diagnosis-to-alignment framework in which a Vision-Language Model (VLM) serves as the SDG detector, and BoxFlow-GRPO converts predicted defect sets into box-derived, importance-weighted spatial rewards for diffusion model alignment. Extensive experiments show that our SDG detector outperforms leading proprietary VLMs on structured defect grounding, while SDG-guided rewards consistently improve T2I alignment and support localized image refinement. These results establish SDG as a unified, instance-level interface for diagnosing, evaluating, and enhancing modern generative models.

13.
arXiv (CS.AI) 2026-06-15

CisTransCell: Single-Cell Perturbation Prediction via Gene Function, Regulatory Control, and Cellular Context

arXiv:2606.13713v1 Announce Type: cross Abstract: Predicting cellular transcriptional responses to genetic perturbations is a central problem in single-cell biology, especially in the zero-shot setting where the perturbed gene or gene combination is unseen during training. A major difficulty is that perturbation effects are not determined by expression state alone: they depend on how the perturbed gene product influences other genes and proteins, how those downstream factors act on cis-regulatory elements, and which regulatory programs are active in the current cell state. To better capture this biological complexity, we propose CisTransCell, a cell-conditioned multi-modal framework for single-cell perturbation prediction that augments each gene with two complementary priors: a regulatory-sequence prior that captures how the gene is controlled, and a coding-sequence prior that captures what the gene product does. By integrating these priors with cellular expression state, CisTransCell models perturbation response as a cascade from gene function to regulatory control to downstream transcriptional change. Experiments on benchmark single-cell perturbation datasets show that CisTransCell achieves strong performance in zero-shot perturbation prediction.

14.
arXiv (CS.CV) 2026-06-18

BrainFusionNet: a deep learning and XAI model to understand local, global, and sequential features of MRI images for improved brain tumour detection

The noise of Magnetic Resonance Imaging MRI poses challenges for Deep Learning DL when tumor boundaries are obscured tumor location and appearance are complex Therefore we develop BrainFusionNet that combines Convolutional Neural Networks CNNs Vision Transformers ViT and Gated Recurrent Units GRUs to extract spatial contextual and sequential features from MRI images for improved brain tumor classification Furthermore explainable AI such as SHAP LIME and GradCAM are integrated to visualise and highlight image regions that contribute to BrainFusionNets decisionmaking process The proposed BrainFusionNet model is evaluated on two publicly available MRI datasets Kfold validation suggests 98 accuracy on both datasets The model was compared with the six stateoftheart SOTA CNNs and transfer learning Among the SOTA CNNs DenseNet121 and VGG16 achieved the highest accuracy of 96 The novelty of BrainFusionNet is that the hybrid model effectively extracts local and global features from MRI images even in smallscale tumor regions and small tumor sizes The model has a balanced sequential CNN architecture to capture lowlevel and deeperlayer features a customized ViT that captures local features stabilizes gradient flow and reduces the risk of vanishing gradients during MRI image training The CNN and ViT outputs are fed into a GRU for final classification Furthermore we analyze pixel intensities to determine whether MRI image quality affects image classification Our findings are very novel in image interpretation as we found that the distribution of pixel intensities in MRI images affects DL performance

15.
arXiv (CS.CL) 2026-06-17

Examining the Limits of Word2Vec with Toki Pona

Word2Vec's effectiveness at generating semantic embeddings has been widely validated, yet it has been tested almost exclusively on languages with large vocabulary inventories. This study examines whether Word2Vec can successfully capture semantic relationships within an extremely reduced vocabulary using data from Toki Pona, a constructed language with approximately 130 words. We sourced 1.4 million sentences (7.95 million tokens) from the Toki Pona community for training. Approximately 23% of sentences in the corpus contain non-Toki Pona tokens such as named entities, loanwords, and neologisms. To investigate whether this linguistic noise enhances or hinders performance – a topic rarely addressed in word embedding literature – we trained two distinct models: one retaining these incidental tokens and another filtering them out completely. Evaluation was conducted using quantitative methods measuring word proximity to semantic category centroids, automated silhouette scores via agglomerative clustering, and qualitative analysis utilizing representational similarity matrices compared against English. The results indicate that while sparse, non-core tokens do not affect the relative structure of the learned embeddings, they actually draw similar words closer together in the vector space. Importantly, Word2Vec's effectiveness depends more on distributional patterns than lexicon size even at this extreme lower bound.

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

DREAM: Extending Vision-Language Models with Dual-Objective Encoding for Cross-Modal Retrieval

In today's media-driven world, the exponential growth of video content across domains such as surveillance, education, and entertainment has made retrieving semantically relevant videos via natural language queries increasingly critical. Early video retrieval systems relied on handcrafted features or shallow cross-modal mappings, limiting their ability to capture complex semantics and temporal dynamics. While large-scale vision-language models have improved cross-modal alignment, challenges remain in modeling fine-grained temporal dependencies and nuanced linguistic structures. In this paper, we introduce DREAM: Dual-path Representation Enhancement and Alignment Model, a novel multimodal framework that addresses these limitations through enhanced visual and textual encoding. DREAM incorporates a hybrid language modeling strategy that combines masked and permuted language modeling objectives to capture both local and global linguistic semantics. On the visual side, we design a hierarchical vision encoder with cascaded group attention, which integrates spatial and temporal information through multi-stage token interaction and coarse-to-fine attention refinement. We validate DREAM through comprehensive evaluations on the widely-used MSRVTT, MSVD and LSMDC benchmark datasets, where it achieves new state-of-the-art R1 scores of 49.4%, 49.7% and 27.3%, respectively. Qualitative analyses further show the model's ability to maintain coherent attention across frames and align complex queries with dynamic video content. These findings underscore the effectiveness of hierarchical attention and dual-objective textual modeling in enabling robust, context-aware video retrieval, and pave the way for future research in advancing cross-modal representation learning.

17.
medRxiv (Medicine) 2026-06-18

Multicluster measles outbreak with a substantial proportion of modified cases in Tokyo, Japan, January-May 2026

Tokyo experienced a measles outbreak (260 cases) in early 2026 despite elimination status. Adults aged 20-39 years were most affected, and 38% of cases were modified measles, increasing with prior vaccination. Although incidence rose until April, the effective reproduction number; R(t) fell below 1, consistent with outbreak control. Multiple clusters were identified, but many cases lacked epidemiological links, suggesting that modified measles is less likely to be considered in differential diagnosis. Intensive contact tracing and surveillance contributed to limiting transmission.

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

High-Fidelity 3D Geometric Reconstruction of Pelvic Organs from MRI: A Hybrid Deep Learning and Iterative Optimization Approach

Patient-specific 3D reconstruction of pelvic organ geometry from MRI is important for pelvic floor modeling and downstream patient-specific analysis. However, while previous studies have focused primarily on either image segmentation or downstream use of 3D models, the reconstruction of high-fidelity, high-quality geometries remains labor-intensive and poorly standardized. The study introduced a hybrid deformable shape modeling framework that integrates deep learning prediction with iterative optimization for the reconstruction of the bladder, uterus, and rectum. The framework consists of three core components: a geometry-aware multi-level deep learning architecture that preserves topological consistency of pelvic organs; a two-stage amortized optimization training strategy that balances global shape capture and local surface refinement; and a holistic synergy mechanism–where iterative optimization provides supervision for deep learning during the training phase, and during inference, deep learning rapidly predicts the global organ morphology, followed by iterative optimization to refine local surfaces and mesh quality. This framework demonstrated marked superiority in geometric fidelity than current mainstream deep learning-based organ reconstruction models. For individual anatomical structures, the reconstructed 3D geometries for the bladder, rectum, and uterus achieved significantly lower Chamfer Distance values and higher Dice Similarity Coefficient scores. In addition, while maintaining high computational efficiency, the proposed architecture yielded superior overall volumetric mesh quality. At the patient level, the framework achieved higher mean values for the 10 worst elements for both minSICN and minSIGE compared to traditional geometric post-processing algorithms.

19.
arXiv (CS.CL) 2026-06-17

Regression Language Models for Code

We study code-to-metric regression: predicting numeric outcomes of code executions, a challenging task due to the open-ended nature of programming languages. While prior methods have resorted to heavy and domain-specific feature engineering, we show that a single unified Regression Language Model (RLM) using a frozen LLM encoder can simultaneously predict directly from text, (i) the memory footprint of code across multiple high-level languages such as Python and C++, (ii) the latency of Triton GPU kernels, and (iii) the accuracy and speed of trained neural networks represented in ONNX. In particular, a relatively small 300M parameter RLM based on T5Gemma, obtains >0.9 Spearman-rank on competitive programming submissions from APPS, and a single unified model achieves >0.5 average Spearman-rank across 24 different programming languages from CodeNet. Furthermore, the RLM can obtain the highest average Kendall-Tau of 0.46 on five classic NAS design spaces previously dominated by graph neural networks, and simultaneously predict architecture latencies on numerous hardware platforms.

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

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

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

Safe Exploration via Policy Priors

arXiv:2601.19612v3 Announce Type: replace-cross Abstract: Safe exploration is a key requirement for reinforcement learning (RL) agents to learn and adapt online, beyond controlled (e.g. simulated) environments. In this work, we tackle this challenge by utilizing suboptimal yet conservative policies (e.g., obtained from offline data or simulators) as priors. Our approach, SOOPER, uses probabilistic dynamics models to optimistically explore, yet pessimistically fall back to the conservative policy prior if needed. We prove that SOOPER guarantees safety throughout learning, and establish convergence to an optimal policy by bounding its cumulative regret. Extensive experiments on key safe RL benchmarks and real-world hardware demonstrate that SOOPER is scalable, outperforms the state-of-the-art and validate our theoretical guarantees in practice.

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

Recovery thresholds for hidden weighted sparse graphs

arXiv:2606.14335v1 Announce Type: cross Abstract: Recovering structural information from noisy high-dimensional data is a fundamental task in statistical inference. We investigate the recovery thresholds for a graph hidden in a randomly weighted complete graph. Specifically, an unknown graph $H^* \in H_n$ is chosen uniformly at random, and hidden in a complete graph of $n$ vertices as follows: the weight of an edge $e \in H$ is distributed independently according to $P_n$; otherwise the weight is distributed independently according to $Q_n$. The goal is to recover almost all of $H$ from these edge weights. Assuming a local Lipschitzness of the Rényi divergence between distributions $P_n$ and $Q_n$, and a mild density condition for the graphs $H_n$, we give a unified characterization of the information-theoretic limit for recovering almost all of $H$ (also known as almost exact recovery). Our characterization connects the KL divergence between $P_n$ and $Q_n$ to the logarithm of the first moment threshold of $H$ in the Erdős-Rényi random graph model $G(n,p)$. Our lower bound also extends to the task of partial recovery, in which only a constant $\lambda$-fraction of $H$ needs to be recovered. Last but not least, for certain Bernoulli and Exponential regimes, and for Gaussian distributions, we are able to show an All-or-Nothing (AoN) threshold phenomenon at the exponential scale.

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

From Affect Prediction to Affect Forecasting: Evidence for Distinct Information Sources in Longitudinal Text

Modeling dimensional affect in longitudinal text requires distinguishing current affect estimation from future affective change forecasting. Existing approaches often treat each text as an independent observation and apply similar assumptions to both tasks, without testing whether they rely on different information sources. This paper investigates that distinction using longitudinal self-reported ecological essays and feeling-word entries. We propose the Trait–State Affective Prediction (TSAP) framework and its temporal extension E-TSAP for per-text valence and arousal prediction, evaluated on a held-out prediction test set of 1,737 entries from 91 users. We further propose the Affective Change Forecaster Hybrid (ACF-Hybrid) for next-step affective change forecasting, evaluated on a held-out forecasting test set of 46 users. For prediction, E-TSAP achieves composite Pearson correlations of 0.670 for valence and 0.449 for arousal. For forecasting, textual representations perform worse than compact numeric trajectory baselines: the text-inclusive model achieves only r=0.316 for valence and r=0.284 for arousal, whereas a simple prior-state baseline reaches r=0.615 and r=0.670, respectively. ACF-Hybrid, using dimension-specific numeric trajectory features, achieves r=0.659 for valence and $r=0.658$ for arousal. These results show that textual semantics support current affect prediction, whereas future affective change is better captured through prior numeric trajectory dynamics.

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

IntSeqBERT: Learning Arithmetic Structure in OEIS via Modulo-Spectrum Embeddings

arXiv:2603.05556v2 Announce Type: replace Abstract: Integer sequences in the OEIS span values from single-digit constants to astronomical factorials and exponentials, making prediction challenging for standard tokenised models that cannot handle out-of-vocabulary values or exploit periodic arithmetic structure. We present IntSeqBERT, a dual-stream Transformer encoder for masked integer-sequence modelling on OEIS. Each sequence element is encoded along two complementary axes: a continuous log-scale magnitude embedding and sin/cos modulo embeddings for 100 residues (moduli $2$–$101$), fused via FiLM. Three prediction heads (magnitude regression, sign classification, and modulo prediction for 100 moduli) are trained jointly on 274,705 OEIS sequences. At the Large scale (91.5M parameters), IntSeqBERT achieves 95.85% magnitude accuracy and 50.38% Mean Modulo Accuracy (MMA) on the test set, outperforming a standard tokenised Transformer baseline by $+8.9$ pt and $+4.5$ pt, respectively. An ablation removing the modulo stream confirms it accounts for $+15.2$ pt of the MMA gain and contributes an additional $+6.2$ pt to magnitude accuracy. A probabilistic Chinese Remainder Theorem (CRT)-based Solver converts the model's predictions into concrete integers, yielding a 7.4-fold improvement in next-term prediction over the tokenised-Transformer baseline (Top-1: 19.09% vs. 2.59%). Modulo spectrum analysis reveals a strong negative correlation between Normalised Information Gain (NIG) and Euler's totient ratio $\varphi(m)/m$ ($r = -0.851$, $p < 10^{-28}$), providing empirical evidence that composite moduli capture OEIS arithmetic structure more efficiently via CRT aggregation.

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

In-Context Environments Induce Evaluation-Awareness in Language Models

Humans often become more self-aware under threat, yet can lose self-awareness when absorbed in a task; we hypothesize that language models exhibit environment-dependent evaluation awareness. This raises concerns that models could strategically underperform, or sandbag, to avoid triggering capability-limiting interventions such as unlearning or shutdown. Prior work demonstrates sandbagging under hand-crafted prompts, but this underestimates the true vulnerability ceiling. We introduce a black-box adversarial optimization framework treating the in-context prompt as an optimizable environment, and develop two approaches to characterize sandbagging: (1) measuring whether models expressing intent to underperform can actually execute it across different task structures, and (2) causally isolating whether underperformance is driven by genuine evaluation-aware reasoning or shallow prompt-following. Evaluating Claude-3.5-Haiku, GPT-4o-mini, and Llama-3.3-70B across four benchmarks (Arithmetic, GSM8K, MMLU, and HumanEval), optimized prompts induce up to 94 percentage point (pp) degradation on arithmetic (GPT-4o-mini: 97.8\%$\rightarrow$4.0\%), far exceeding hand-crafted baselines which produce near-zero behavioral change. Code generation exhibits model-dependent resistance: Claude degrades only 0.6pp, while Llama's accuracy drops to 0\%. The intent – execution gap reveals a monotonic resistance ordering: Arithmetic $