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01.
arXiv (CS.LG) 2026-06-12

Hierarchical Successor Representation for Robust Transfer

arXiv:2602.12753v2 Announce Type: replace Abstract: The successor representation (SR) provides a powerful framework for decoupling predictive dynamics from rewards, enabling rapid generalisation across reward configurations. However, the classical SR is limited by its inherent policy dependence: policies change due to ongoing learning, environmental non-stationarities, and changes in task demands, making established predictive representations obsolete. Furthermore, in topologically complex environments, SRs suffer from spectral diffusion, leading to dense and overlapping features that scale poorly. Here we propose the Hierarchical Successor Representation (HSR) for overcoming these limitations. By incorporating temporal abstractions into the construction of predictive representations, HSR learns stable state features which are robust to task-induced policy changes. Applying non-negative matrix factorisation (NMF) to the HSR yields a sparse, low-rank state representation that facilitates highly sample-efficient transfer to novel tasks in multi-compartmental environments. Further analysis reveals that HSR-NMF discovers interpretable topological structures, providing a policy-agnostic hierarchical map that effectively bridges model-free optimality and model-based flexibility. Beyond providing a useful basis for task-transfer, we show that HSR's temporally extended predictive structure can also be leveraged to drive efficient exploration, effectively scaling to large, procedurally generated environments.

02.
arXiv (CS.CV) 2026-06-17

MM++: Unsupervised Scale-Invariant Multilayer OOD Detection via Top-K Gated Feature Fusion

We introduce MM++ (Multilayer Mahalanobis++), a fully unsupervised, strictly post-hoc, and scale-invariant framework for Out-of-Distribution (OOD) detection. To address the trade-off between scale invariance and hierarchical expressivity, MM++ constructs a principled joint feature space. It first identifies discriminative intermediate layers by measuring entropy density drops, which mark the boundaries of sharp semantic compression. By fusing these selected layers with the terminal representation, the framework captures latent cross-layer correlations while mitigating early-layer noise. Crucially, a Ledoit-Wolf regularized tied covariance matrix stabilizes this unified space, enabling reliable distance estimation. Requiring no auxiliary OOD data, classifier fine-tuning, or architectural modifications, MM++ delivers robust performance across distinct architectures for both near- and far-OOD detection.

03.
arXiv (math.PR) 2026-06-18

Denoising Distances in Metric Measure Spaces

arXiv:2606.18301v1 Announce Type: cross Abstract: Recent work studied the problem of finding clusters and denoising pairwise distances from noisy distances of points sampled on a manifold. We study the same problems in more general metric measure spaces under \lowerphiregularity{}. We give an algorithm that extracts large localized clusters around every sampled point and uses them to denoise distances to any fixed accuracy, with near-linear running time in the dense fixed-accuracy regime. We also show how to achieve much higher accuracy with a non-efficient algorithm. This suggests that unlike the Riemannian case, denoising to higher accuracy in more general metric spaces has a statistical-computational gap.

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

Learn from Your Mistakes: Self-Correcting Masked Diffusion Models

arXiv:2602.11590v3 Announce Type: replace Abstract: Masked diffusion models (MDMs) have emerged as a promising alternative to autoregressive models, enabling parallel token generation while achieving competitive performance. Despite these advantages, MDMs face a fundamental limitation: once tokens are unmasked, they remain fixed, leading to error accumulation and ultimately degrading sample quality. We address this by proposing a framework that trains a model to perform both unmasking and correction. By reusing outputs from the MDM denoising network as inputs for corrector training, we train a model to recover from potential mistakes. During generation we apply additional corrective refinement steps between unmasking ones in order to change decoded tokens and improve outputs. We name our training and sampling method Progressive Self-Correction (ProSeCo) for its unique ability to iteratively refine an entire sequence, including already generated tokens. We conduct extensive experimental validation across multiple conditional and unconditional tasks, demonstrating that \method~yields better quality-efficiency trade-offs (up to ~4x faster sampling) and enables inference-time compute scaling to further increase sample quality beyond standard MDMs (up to ~1.2x improvement on benchmarks).

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

R2BC: Multi-Agent Imitation Learning from Single-Agent Demonstrations

arXiv:2510.18085v2 Announce Type: replace-cross Abstract: Imitation Learning (IL) is a natural way for humans to teach robots, particularly when high-quality demonstrations are easy to obtain. While IL has been widely applied to single-robot settings, relatively few studies have addressed the extension of these methods to multi-agent systems, especially in settings where a single human must provide demonstrations to a team of collaborating robots. In this paper, we introduce and study Round-Robin Behavior Cloning (R2BC), a method that enables a single human operator to effectively train multi-robot systems through sequential, single-agent demonstrations. Our approach allows the human to teleoperate one agent at a time and incrementally teach multi-agent behavior to the entire system, without requiring demonstrations in the joint multi-agent action space. We show that R2BC methods match, and in some cases surpass, the performance of an oracle behavior cloning approach trained on privileged synchronized demonstrations across four multi-agent simulated tasks. Finally, we deploy R2BC on two physical robot tasks trained using real human demonstrations.

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

IV-CoT: Implicit Visual Chain-of-Thought for Structure-Aware Text-to-Image Generation

arXiv:2606.24849v1 Announce Type: cross Abstract: Unified multi-modal large language models (MLLMs) have achieved strong text-to-image generation quality, but still struggle with structure-aware prompt following, where object counts, spatial relations, attribute bindings, and coarse layouts must be preserved. We attribute this limitation in part to the entanglement of structural planning and appearance rendering within a single conditioning stream. To address this issue, we propose Implicit Visual Chain-of-Thought (IV-CoT), a latent visual reasoning framework for query-conditioned image generation. IV-CoT decomposes the visual conditioning queries into a structural-to-semantic cascade, where structural queries first form a latent visual plan and semantic queries then render appearance conditioned on this plan. To guide the structural queries, we introduce training-only sketch supervision, which encourages them to capture structure from sketches without requiring sketch extraction or intermediate decoding at inference time. IV-CoT performs implicit CoT reasoning in a single forward pass and achieves superior results on GenEval and T2I-CompBench. Visualizations and analyses demonstrate that the learned structural and semantic queries play complementary roles in structure-aware generation.

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

ARIADNE: Agnostic Routing for Inference-time Adapter DyNamic sElection

arXiv:2606.19079v1 Announce Type: new Abstract: The increasing deployment of parameter-efficient fine-tuning (PEFT) has led to model ecosystems in which a single backbone is paired with many task-specialized adapters. In this setting, inference-time queries often arrive without task labels, requiring the system to automatically select the most appropriate adapter from a growing and heterogeneous adapter pool. Existing routing methods either depend on access to adapter internals, such as weight decompositions or gradient-based statistics, or require additional router training, which limits scalability and portability as new adapters are added. We introduce ARIADNE, a training-free, adapter-agnostic routing framework for dynamic adapter selection at inference time. ARIADNE represents each adapter through a set of centroids computed from embeddings of its training set, capturing the data distribution associated with that adapter. Given an unlabeled input, it selects an adapter by measuring proximity to these centroids in latent space. Because routing is performed entirely in the input embedding space, ARIADNE is compatible with arbitrary PEFT methods and requires no modification to the adapters or training procedures. Primarily evaluated with Llama 3.2 1B Instruct on 23 diverse NLP tasks, ARIADNE recovers 97.44% of the upper bound performance. Scaling to 44 tasks, it achieves 89.7% average selection accuracy, without additional training or access to adapter internals.

08.
medRxiv (Medicine) 2026-06-15

Using wastewater surveillance to explore community-level dietary intake in sewered and non-sewered sanitation systems in Malawi, Africa

Wastewater can be used to measure biomarkers that reflect population-level dietary intake and diversity; however, how this approach may apply in a low-income country remains a knowledge gap. This study aims to evaluate whether select dietary-related metabolites can be detected in wastewater and environmental surveillance (WES) samples from both sewered and non-sewered sanitation systems in Malawi, Africa. Fourteen WES samples were collected and analyzed from two university campuses in Mzuzu and Thyolo, Malawi. Four targets were analyzed: N-methyl-2-pyridone-5-carboxamide (2PY; a biomarker of vitamin B3), 4-pyridoxic acid (4-PA; a biomarker of vitamin B6), as well as enterodiol and enterolactone (biomarkers of dietary fiber and polyphenol consumption). An 18-question survey, paired spatiotemporally with the WES measurements, assessed self-reported daily dietary intake, food insecurity, and nutrient deficiency symptoms among 500 respondents. Among the 14 WES samples, 2PY, 4-PA, and enterolactone were detected, while enterodiol was not detected above the method limit (

09.
arXiv (quant-ph) 2026-06-16

Quantum-classical hybrid models based on error correction for time series forecasting

arXiv:2606.15213v1 Announce Type: new Abstract: Time series forecasting largely benefits from combining the strengths of different models, especially using a scheme where a model corrects another model by capturing supplementary patterns from forecasting errors. Concurrently, quantum models are providing a means to augment the classical capacity, including in time series forecasting, by acting alongside classical models in hybrid architectures. In this work, we propose the first forecasting system based on error correction that jointly uses quantum and classical models. Here, quantum models first extract patterns by exploring quantum phenomena, and classical models capture the remaining patterns from the quantum errors. Compared to classical single models and classical-classical hybrid models based on error correction, the complementary capacity that emerges from this quantum-classical system provided the best results in most of the addressed problems. Therefore, this work paves the way to introduce quantum models in established hybridization schemes for time series forecasting.

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

Detect Before You Leap: Mirage Detection in Vision-Language Models

Vision-language models (VLMs) can produce confident visual answers even when the required visual evidence is missing, blank, or unrelated to the question. This failure mode, recently described as mirage (mirage2026), is especially concerning in medical and document VQA, where a plausible but visually ungrounded answer may be mistaken for image-based evidence. We study the complementary problem of pre-release mirage detection: given an image-question pair, determine whether the VLM should answer or abstain before generation. To that end, we propose a novel model-agnostic Text-Conditioned Layer-wise Internal Alignment (TC-LIA) method that probes patch-token representations across the layers of a CLIP ViT-H/14 vision encoder. The key idea is to project layer-wise image patch tokens into the final CLIP embedding space and measure their similarity with the question embedding, thereby tracking whether question-relevant visual evidence emerges across vision layers. TC-LIA summarizes this alignment trajectory using final image-text cosine similarity, late-layer top-k patch-text alignment, early-to-late gain, and layer-wise slope. These features are combined with pixel-statistic based blank/noise detection, zero-shot domain routing, and structured VLM self-assessment in an ensemble. Across five VQA domains with related, unrelated-real, and blank/noise inputs, and across twelve VLM backbones, Qwen2.5-VL-32B achieves the highest three-class detection accuracy of 94.7% with a 3.0% mirage rate, while Qwen2.5-VL-72B achieves 94.6% accuracy with a lower 2.8% mirage rate. Baseline mirage rates span 21.7-66.6%.

11.
arXiv (quant-ph) 2026-06-24

Conditional channel entropy sets fundamental limits on thermodynamic quantum information processing

arXiv:2604.01217v2 Announce Type: replace Abstract: The thermodynamic resourcefulness of quantum channels primarily depends on their underlying causal structure and their ability to generate quantum correlations. We quantify this interplay within the resource theory of athermality for bipartite quantum channels in the presence of a side channel acting as memory, referred to as the resource theory of conditional athermality. For channels with trivial output Hamiltonians, we characterize the optimal one-shot rates for distilling the identity gate from a given channel, as well as the cost of simulating the channel using the identity gate, under conditional Gibbs-preserving superchannels. We show that these rates have a direct trade-off relation with the conditional channel entropies, attributing operational significance to signaling in quantum processes. Furthermore, we establish an asymptotic equipartition property for the conditional channel min-entropy for classes of channels that are either tele-covariant or no-signaling from the non-conditioning input to the conditioning output. As a consequence, we demonstrate asymptotic reversibility of the resource theory for these channels. The asymptotic conditional athermality capacity of a tele-covariant channel is half the superdense coding capacity of its Choi state. Our work establishes the conditional channel entropy as a primitive information-theoretic concept for quantum processes, elucidating its potential for wider applications in quantum information science.

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

On Sequence-to-Sequence Models for Automated Log Parsing

Context: Log parsing is a critical standard operating procedure in software systems, enabling monitoring, anomaly detection, and failure diagnosis. However, automated log parsing remains challenging due to heterogeneous log formats, distribution shifts between training and deployment data, and the brittleness of rule-based approaches. Objectives: This study aims to systematically evaluate how sequence modelling architecture, representation choice, sequence length, and training data availability influence automated log parsing performance and computational cost. Methods: We conduct a controlled empirical study comparing four sequence modelling architectures: Transformer, Mamba state-space, monodirectional LSTM, and bidirectional LSTM models. In total, 396 models are trained across multiple dataset configurations and evaluated using relative Levenshtein edit distance with statistical significance testing. Results: Transformer achieves the lowest mean relative edit distance (0.111), followed by Mamba (0.145), mono-LSTM (0.186), and bi-LSTM (0.265), where lower values are better. Mamba provides competitive accuracy with substantially lower computational cost. Character-level tokenization generally improves performance, sequence length has negligible practical impact on Transformer accuracy, and both Mamba and Transformer demonstrate stronger sample efficiency than recurrent models. Conclusion: Overall, Transformers reduce parsing error by 23.4%, while Mamba is a strong alternative under data or compute constraints. These results also clarify the roles of representation choice, sequence length, and sample efficiency, providing practical guidance for researchers and practitioners.

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

Chronological Thinking in Full-Duplex Spoken Dialogue Language Models

Recent advances in spoken dialogue language models (SDLMs) reflect growing interest in shifting from turn-based to full-duplex systems, where the models continuously perceive user speech streams while generating responses. This simultaneous listening and speaking design enables real-time interaction and the agent can handle dynamic conversational behaviors like user barge-in. However, during the listening phase, existing systems keep the agent idle by repeatedly predicting the silence token, which departs from human behavior: we usually engage in lightweight thinking during conversation rather than remaining absent-minded. Inspired by this, we propose Chronological Thinking, an on-the-fly conversational thinking mechanism that aims to improve response quality in full-duplex SDLMs. Specifically, chronological thinking presents a paradigm shift from conventional LLM thinking approaches, such as Chain-of-Thought, purpose-built for streaming acoustic input. (1) Strictly causal: the agent reasons incrementally while listening, updating internal hypotheses only from past audio with no lookahead. (2) No additional latency: reasoning is amortized during the listening window; once the user stops speaking, the agent halts thinking and begins speaking without further delay. Experiments demonstrate the effectiveness of chronological thinking through both objective metrics and human evaluations show consistent improvements in response quality. Furthermore, chronological thinking robustly handles conversational dynamics and attains competitive performance on full-duplex interaction metrics.

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

Fisher Width: A Geometric Measure of Complexity on Statistical Manifolds

作者:

arXiv:2606.18306v1 Announce Type: new Abstract: Gaussian width is a central geometric complexity measure in high-dimensional probability, compressed sensing, convex optimization, and learning theory. It quantifies the average extent of a set along random directions, thereby capturing the effective dimension of constraint sets, hypothesis classes, and descent cones. However, this notion is intrinsically Euclidean. Statistical models instead carry a natural Riemannian geometry induced by the Fisher information metric, where directions are scaled according to statistical distinguishability rather than ambient Euclidean length. We introduce Fisher width, a Fisher-geometric analogue of Gaussian width for statistical manifolds. At a parameter point $\theta$, Fisher width replaces the Euclidean identity by the local metric tensor $G(\theta)^{1/2}$, measuring the Gaussian width of the Fisher-rescaled set. This makes the resulting quantity sensitive to local statistical curvature and invariant under smooth reparameterizations. We develop the basic theory of Fisher width, showing that it retains key structural features of Gaussian width, including concentration, metric perturbation stability, and spectral comparison bounds with the Euclidean baseline, while also capturing anisotropic geometric effects invisible to Euclidean measures. As an application, we prove a generalization bound for Fisher-Lipschitz hypothesis classes and propose computable estimators, which we evaluate empirically on MNIST across three model classes. Fisher width is to statistical manifolds what Gaussian width is to Euclidean convex bodies. This work lays the foundation for studying complexity and learning on curved statistical manifolds.

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

A New Multi-Domain Benchmark for Micro-Action Recognition and Detection

Micro-actions are short-duration, low-amplitude subtle body movements at the whole-body level that can reveal latent intentions, involuntary reactions, and fine-grained affective changes. Our previous MA-52 benchmark has provided an important foundation for micro-action recognition, but it remains limited in scale, scene diversity, task coverage, and evaluation protocols. To advance micro-action analysis toward more realistic and comprehensive settings, we introduce MMA-82, a large-scale multi-domain extension of MA-52. MMA-82 expands the label space from 52 to 82 fine-grained micro-action categories and covers four distinct domains, including laboratory interviews, street interviews, psychiatric patient interviews, and emotion-rich television videos, resulting in 77,856 annotated instances from 454 subjects. Built upon MMA-82, we establish two core tasks: Micro-Action Recognition and Multi-label Micro-Action Detection. For recognition, we further define in-domain and cross-domain protocols, including few-shot and zero-shot settings, to evaluate model robustness, transferability, and generalization. Extensive experiments show that current methods still struggle with realistic micro-action understanding, especially under domain shift, long-tailed category distributions, and complex temporal localization. Beyond benchmarking, we investigate the relationship between micro-actions and emotion, showing that micro-actions are strongly associated with emotional states and provide complementary cues to facial micro-expressions for improved emotion recognition. These results demonstrate that MMA-82 serves as a comprehensive and challenging benchmark for realistic micro-action analysis and a valuable resource for human-centered AI. MMA-82 is available at https://github.com/LpyNow/MMA-82.

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

Binary Black Hole Parameter Estimation with Hybrid CNN-Transformer Neural Networks

arXiv:2606.13941v1 Announce Type: cross Abstract: The detection of gravitational waves has revolutionized our ability to explore fundamental aspects of the Universe. Traditionally, modeled gravitational-wave signals have been identified using template-based matched filtering, followed by coincidence analysis across multiple detectors in the signal-to-noise ratio time series. Recent advances in Machine Learning and Deep Learning have sparked growing interest in their application to both signal detection and parameter estimation. In this study, a hybrid Deep Learning strategy is proposed that leverages the effectiveness of Transformer encoders alongside well-established Convolutional Neural Network architectures in an attempt to estimate the intrinsic and extrinsic parameters of non-precessing binary black hole systems. The primary focus of this work is point estimation, producing single best-fit values for each parameter rather than full posterior distributions. This method is evaluated on both simulated signals embedded in Gaussian noise and real gravitational-wave events, and it demonstrates strong predictive performance and robustness across key astrophysical parameters.

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

Learning to Decide with AI Assistance under Human-Alignment

arXiv:2605.12646v2 Announce Type: replace-cross Abstract: It is widely agreed that when AI models assist decision-makers in high-stakes domains by predicting an outcome of interest, they should communicate the confidence of their predictions. However, empirical evidence suggests that decision-makers often struggle to determine when to trust a prediction based solely on this communicated confidence. In this context, recent theoretical and empirical work suggests a positive correlation between the utility of AI-assisted decision-making and the degree of alignment between the AI confidence and the decision-makers' confidence in their own predictions. Crucially, these findings do not yet elucidate the extent to which this alignment influences the complexity of learning to make optimal decisions through repeated interactions. In this paper, we address this question in the canonical case of binary predictions and binary decisions. We first show that this problem is equivalent to a two-armed online contextual learning problem with full feedback, and establish a lower bound of $\Omega (\sqrt{|H| \cdot |B| \cdot T} )$ on the expected regret any learner can attain, where $H$ and $B$ denote the sets of human and AI confidence values. We then demonstrate that, under perfect alignment between AI and human confidence, a learner can attain an expected regret of $O(\sqrt{|H| \cdot T\log T})$ and, when $\sqrt{|H|} = O(\log T)$ and $B$ is countable, a non-trivial generalization of the Dvoretzky-Kiefer-Wolfowitz inequality improves the regret bound to $O(\sqrt{T\log T})$. Taken together, these results reveal that alignment can reduce the complexity of learning to make decisions with AI assistance. Experiments on real data from two different human-subject studies where participants solve simple decision-making tasks assisted by AI models show that our theoretical results are robust to violations of perfect alignment.

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

The MAMA-MIA Challenge: Advancing Generalizability and Fairness in Breast MRI Tumor Segmentation and Treatment Response Prediction

arXiv:2603.01250v2 Announce Type: replace-cross Abstract: Breast cancer is the most frequently diagnosed malignancy among women worldwide and a leading cause of cancer-related mortality. Dynamic contrast-enhanced magnetic resonance imaging plays a central role in tumor characterization and treatment monitoring, particularly in patients receiving neoadjuvant chemotherapy. However, existing artificial intelligence models for breast magnetic resonance imaging are typically developed and evaluated using heterogeneous datasets, study populations, and assessment protocols, making direct comparison difficult and limiting understanding of model robustness across institutions and clinically relevant patient subgroups. The MAMA-MIA Challenge was designed to address these challenges by providing a standardized benchmark for the joint evaluation of primary tumor segmentation and prediction of pathologic complete response using pre-treatment magnetic resonance imaging only. The training cohort comprised 1,506 patients from multiple institutions in the United States, while evaluation was conducted on an external test set of 574 patients from three independent European centers to assess cross-continental and cross-institutional generalization. A unified scoring framework combined predictive performance with subgroup consistency across age, menopausal status, and breast density. Twenty-six international teams participated in the final evaluation phase. Results demonstrate substantial performance variability under a common external evaluation framework and reveal trade-offs between overall accuracy and subgroup fairness. The challenge provides standardized datasets, evaluation protocols, and public resources to promote the development of robust and equitable artificial intelligence systems for breast cancer imaging.

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

From Physics to Representation: Audio Learning with Synthetic Pre-training via Procedural Generation

arXiv:2606.14791v1 Announce Type: cross Abstract: Self-supervised learning advances audio representation for multimedia analysis. However, prevailing data-centric approaches rely on massive real-world corpora, increasing training costs, curation burdens, and privacy barriers. To address this, we present AudioPG, a procedural synthesis framework eliminating real audio recordings during pre-training. AudioPG trains a Transformer-based masked autoencoder on waveforms generated on-the-fly from basic acoustic primitives and composition rules. The encoder transfers effectively to real audio benchmarks, achieving 90.60% accuracy on ESC-50, 0.546 mAP on FSD50K, 88.17% on UrbanSound8K, and 97.03% on Speech Commands V2. Notably, pre-training completes in under 20 minutes on a single GPU. Latent space analysis reveals physical factors, including fundamental frequency and relative intensity, emerge in orthogonal subspaces, making representations linearly decodable. These results establish procedural synthesis as an efficient, interpretable pre-training signal when large-scale corpora are unavailable. Our code is available at: https://github.com/Freyliu0516/audioPG.

21.
arXiv (CS.CL) 2026-06-11

3-Key-Input: Exploring the Theoretical Minimum Keys for Text Entry

作者:

How far can we reduce the number of physical keys if we endow an ambiguous keyboard with modern language models? Fewer keys increase hardware design freedom in constrained settings such as assistive devices and mobile form factors. This paper systematically evaluates text entry systems using 2-5 physical keys combined with language-model-based disambiguation. On a 300-sentence English corpus (100 sentences each for Business / Conversational / Technical), we compare key counts (2-5), letter-to-key mappings (layout-based / frequency-based / intentionally worst-case), and decoders (Trie-only, GPT-2 beam search, GPT-4o selection). We find that 3 keys + GPT-4o achieves character error rate (CER) 9.46% and word error rate (WER) 12.20%, reducing CER by 59% relative to 2 keys (CER 23.3%). At 3 keys, the key-stream entropy is 1.54 bits/char; while increasing to 5 keys improves accuracy (CER 5.4%), the marginal gains diminish. Mapping choice has a small impact under standard designs ({\Delta}CER < 0.5 pp), and even an intentionally worst mapping degrades CER by only +0.5 pp, whereas Technical sentences yield roughly twice the error rate of Business. These results suggest that, in our evaluated offline setting under a strong LM prior, 3 keys are a practical minimum for general English.

22.
bioRxiv (Bioinfo) 2026-06-19

Sanjeevani: A manually curated anti-cancerous phytochemical database integrated with downstream analysis tools.

Background: Cancer continues to pose a massive global health burden. While plant-derived phytochemicals offer promising therapeutic leads, existing natural product databases often lack cancer specificity, dataset downloadability, and integrated screening tools. Methods: We developed Sanjeevani, an integrative web platform cataloguing 4,823 curated anticancer phytochemicals. Using a balanced dataset of 9,646 molecules, we trained Support Vector Machine (SVM), Random Forest, and K-Nearest Neighbours classifiers using a hybrid feature representation of RDKit descriptors and 2048-bit ECFP4 fingerprints. The platform also integrates AutoDock Vina for web-based molecular docking for binding affinity, poses prediction and ADMET-AI for pharmacokinetics estimation. Results: The SVM model demonstrated the strongest predictive capability, achieving a top test accuracy of 0.966 and a ROC-AUC of 0.992. Benchmarking across five docking tools confirmed that AutoDock Vina successfully balanced computational automation with literature-consistent binding affinity replication. The final architecture provides rapid interactive 2D/3D visualizations integrated with downstream analysis tools. Conclusion: Sanjeevani provides an open-access, one-stop pipeline that bridges the gap between raw natural product data and actionable computational screening, accelerating natural product-based oncology drug discovery.

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

Stop the Sampler! Classifier-Based Adaptive Stopping for Sampling Kernels

arXiv:2606.16073v1 Announce Type: new Abstract: Sampling from complex, unnormalized probability densities is a fundamental challenge in Bayesian inference and probabilistic modeling. While Markov chain Monte Carlo (MCMC) methods provide asymptotic guarantees, they often suffer from slow mixing and high computational costs due to fixed or manually tuned trajectory lengths. In this work, we propose a novel framework that treats trajectory termination as a learnable component of the sampling dynamics. By framing MCMC within the theory of non-acyclic generative flow networks (GFlowNets), we train state-dependent neural classifiers to decide when a trajectory has reached a high-density region and should terminate. We theoretically establish the connection between optimal classifiers and the target density via detailed balance conditions and introduce a multilevel training scheme to facilitate exploration in complex geometries. Experimental results across various benchmark densities demonstrate that our approach significantly reduces average trajectory lengths while improving mode coverage and mixing compared to standard MCMC baselines.

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

Adaptive generative moment matching networks for improved learning of dependence structures

arXiv:2508.21531v2 Announce Type: replace-cross Abstract: An adaptive bandwidth selection procedure for the mixture kernel in the maximum mean discrepancy (MMD) for fitting generative moment matching networks (GMMNs) is introduced, and improved learning of copula random number generators is demonstrated. Based on the relative error of the training loss, the number of kernels is increased during training; additionally, the relative error of the validation loss is used as an early stopping criterion. While training time remains similar, adaptively training GMMNs (AGMMNs) significantly increases training performance, which is shown based on validation MMD trajectories, samples and validation MMD values. Superiority of AGMMNs over GMMNs and parametric copula models is also demonstrated in terms of three applications. First, convergence rates of estimators based on quasi-random versus pseudo-random samples from copulas are investigated in dimensions as large as 100 for the first time. Second, replicated validation MMDs, as well as Monte Carlo and quasi-Monte Carlo applications demonstrate the improved training of AGMMNs for a copula model implied by the 50 constituents of the S&P 500 index after deGARCHing. Last, both the latter dataset and 50 constituents of the FTSE 100 are used to demonstrate that the improved training of AGMMNs indeed translates to an improved model prediction.

25.
arXiv (CS.AI) 2026-06-19

Protein Representation Learning with Secondary-Structure and Energy-Filtered Hydrogen-Bond Graphs

arXiv:2606.19374v1 Announce Type: cross Abstract: Graph-based representations are widely used in protein modeling, yet many existing approaches rely primarily on sequence adjacency or geometric proximity, which only partially reflect the principles governing protein folding. Proteins instead adopt complex three-dimensional conformations organized around secondary structure elements, such as $\alpha$-helices and $\beta$-sheets, which encode recurring local motifs and stabilizing hydrogen-bond interactions. In this work, we introduce a secondary-structure-aware graph neural network for protein representation learning. Residue-level node representations are augmented with secondary structure assignments, and graph edges are constructed from hydrogen-bond interactions filtered by their energetic strength. This design enables the model to capture both local structural context and long-range couplings that are central to protein stability and function. We evaluate the proposed approach on commonly used protein benchmarks and observe consistent improvements over existing graph-based methods. In addition, the resulting graph representations offer enhanced biological interpretability, as the learned connectivity aligns with established structural motifs. These findings suggest that incorporating secondary structure and energy-filtered hydrogen-bond topology provides an effective inductive bias for protein representation learning. The code is released at https://github.com/mohamedmohamed2021/SSProNet