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01.
Nature (Science) 2026-06-09

How ice forms is a mystery — now scientists are cracking the case

作者:
Mark Buchanan↗

Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing. Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing.

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02.
arXiv (CS.AI) 2026-06-18

Skill-Guided Continuation Distillation for GUI Agents

作者:
Zhimin Fan↗Hongwei Yu↗Yeqing Shen↗Haolong Yan↗Guozhen Peng↗Tianhao Peng↗Yudong Zhang↗Xiaowen Zhang↗Kaijun Tan↗Zheng Ge↗Xiangyu Zhang↗Daxin Jiang↗…

arXiv:2606.18890v1 Announce Type: new Abstract: Improving GUI agents typically relies on behavior cloning on expert trajectories. However, as the current policy deviates from the expert policy, it inevitably encounters policy-induced off-trajectory states during closed-loop execution, i.e., states that fall outside the expert trajectories. Since expert trajectories provide no demonstrations for these unseen states, such states receive no effective supervision, leaving the policy unable to select the correct action. To close this supervision gap, we propose Skill-Guided Continuation Distillation (SGCD), an iterative self-improvement framework. SGCD first runs the plain policy without skill guidance for a few steps to reach realistic off-trajectory states. From these states, a skill-guided policy then completes the task and produces successful continuations, which are mixed with expert trajectories to supply supervision over policy-induced off-trajectory states. The skills are extracted from both successful and failed rollouts, consisting of Continuation Plans, Critical Targets, Failure Traps, and Success Criteria. On OSWorld-Verified, SGCD improves the success rate of three base models from the low-30\% range to over 50\%, demonstrating its effectiveness and generality.

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03.
arXiv (CS.AI) 2026-06-16

Direction-Conditioned Policies via Compositional Subgoal Scoring for Online Goal-Conditioned Reinforcement Learning

作者:
Swaminathan S K↗Damiya Gondha↗Theyanesh Eswaramoorthy Rajahkrishnan↗Aritra Hazra↗

arXiv:2606.16515v1 Announce Type: cross Abstract: Hamilton-Jacobi-Bellman theory implies that the optimal goal-conditioned action depends on the goal only through the gradient of the goal-reaching distance at the current state, yet standard online GCRL still conditions the actor on the raw goal – a signal that is geometrically uninformative when the goal is far from the data distribution. We propose Direction-Conditioned Policies (DCP), a fully online method that decomposes goal-reaching into two components sharing one InfoNCE representation $\psi$: a subgoal-scoring step that selects a visited state $z_t$ aligned with the final goal $g$ in $\psi_g$, and a direction-conditioned actor that consumes the unit direction $d_t$ and magnitude $r_t$ from $\psi(s_t)$ to $\psi(z_t)$. The two components train jointly, factor cleanly at deployment (subgoal scoring is removed, while direction conditioning remains with $g$ in place of $z_t$), and admit independent modification at the same $(d_t,r_t)$ interface. We prove three results. First, direction sufficiency under HJB: the optimal action under control-affine dynamics depends on the goal only through the value gradient. Second, a quantitative bound showing that, under mild conditions on the learned representation and assuming the scoring rule returns an on-path $z_t$, the actor's conditioning input at training and at deployment coincide up to representation error and geodesic slack. Third, a controllable-subspace characterization of when directional conditioning fails. Across nine environments, DCP improves over Contrastive RL on most final metrics, with the largest gains on manipulation and obstacle-interaction tasks; a qualitative analysis of the learned $\psi$-distance landscape shows the contrastive representation behaves as an online quasimetric encoding environment topology, and the single failure case (AntSoccer) localizes to a learned-gradient pathology that the theory anticipates.

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

DiFlow-TTS: Compact and Low-Latency Zero-Shot Text-to-Speech with Discrete Flow Matching

作者:
Ngoc-Son Nguyen↗Thanh V. T. Tran↗Hieu-Nghia Huynh-Nguyen↗Truong-Son Hy↗Van Nguyen↗

Zero-shot text-to-speech (TTS) has made significant progress in replicating unseen voices, yet balancing generation quality and inference efficiency remains challenging. Autoregressive models suffer from high latency, while diffusion-based approaches are constrained by training-time configurations. Moreover, most flow-based methods operate in continuous space, which introduces optimization challenges because continuous token spaces are inherently more complex than discrete ones. To address these limitations, we propose DiFlow-TTS, a novel zero-shot TTS framework based on discrete flow matching. The model consists of a deterministic Phoneme-Content Mapper for linguistic modeling and a Factorized Discrete Flow Denoiser that simultaneously generates prosody and acoustic token streams. Experimental results demonstrate the effectiveness of our approach across multiple evaluation metrics.

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05.
PLOS Computational Biology 2026-06-15

A multilevel hierarchical framework for quantification of experimental heterogeneity in population snapshot data

作者:
David J. Warne↗

by David J. Warne, Xiangrun Zhu, Thomas P. Steele, Stuart T. Johnston, Scott A. Sisson, Matthew Faria, Ryan J. Murphy, Alexander P. Browning Biological systems exhibit substantial heterogeneity: that is, variation in specific characteristics of individuals within a population. As a result, it is of critical importance to appropriately account for biological heterogeneity when calibrating mathematical models to infer cellular processes and predict behaviour. Recent approaches consider ordinary differential equations with random parameters to quantify heterogeneity in dynamical processes of cells. In this setting, statistical inference is performed to characterise the distribution of these random parameters within a cell population. One significant limitation of this approach is the tacit assumption that there are no substantial deviations in these distributions across experimental replicates. In this work, we propose a flexible Bayesian hierarchical differential equation modelling framework that quantifies and distinguishes both inter-experimental heterogeneity (heterogeneity between experimental replicates) and intra-experimental heterogeneity (biological heterogeneity within replicate populations). We consider two recent studies that employ mathematical models to interpret flow cytometry snap-shot data and quantify heterogeneity in nano-particle cell interactions and cell internalisation processes. Using simulation data, we demonstrate that substantial inaccuracy in the inferred dynamics can arise when experimental heterogeneity is not accounted for. By contrast, our hierarchical approach is robust to variability in inter-experimental and intra-experimental heterogeneity and our method simplifies to previous methods when inter-experimental heterogeneity is negligible. Our approach is flexible and widely applicable to applications involving replicate populations and snapshot data. We provide open-source implementations of our methods on GitHub.

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06.
medRxiv (Medicine) 2026-06-10

Seasonality, source type, and women's water labor: A longitudinal mixed-methods study in Kenya and Honduras

作者:
Mink↗Ogutu↗Patrick↗Sinharoy↗Bolanos Gamez↗M. V↗Macler↗Ngo↗C. P↗Oglesby↗Bendit↗White↗…

Women shoulder the majority of water collection labor globally, yet how their water collection and water-related work experiences may change over time or by water source type remains insufficiently understood. We conducted a longitudinal, mixed-methods study in rural Kenya and Honduras to understand how women's experiences collecting water and performing water-related work varied between (a) two time points, (b) improved and unimproved water source types, and (c) water source location. Data were collected in 2023 and 2024 using interviews, observation, GPS-enabled watches, and scales to measure time and distance traveled, water weight and volume carried, and calories expended. 133 women participated in data collection (66 Kenya, 67 Honduras). We compared women's experience data by time point (2023 vs. 2024), source type (improved vs. unimproved), and source location (off-premises vs. on-premises) (t-test, Mann-Whitney U test). We also mapped participants' routes and activities to show which sources were visited, when, and for what activities. In Kenya, mean water collection time, distance, and caloric expenditure were significantly lower and water volume was significantly higher in 2024 when there were unexpected rains compared to 2023 when there was a persistent drought. When comparing source types during the 2023 drought, journeys to improved sources took significantly less time and energy and covered less distance than journeys to unimproved sources. These differences were not observed during the rainy conditions of 2024 when unimproved sources were closer and more accessible. In Honduras, water collection and water work burdens did not differ significantly by time point or source type. We found women with on-premises water access to still expend considerable time and caloric expenditure engaging in water work within their household compounds. Findings from Kenya suggest that water infrastructure improvements can reduce women's water collection burdens, though benefits may depend on and vary by season and source location. Findings from Honduras show that water labor does not end once water is in the household. Rather, substantial time and energy are expended carrying out water-related work even when sources are on premises, suggesting that efforts to assess water labor need to extend beyond collection alone. To meaningfully reduce burdens and ensure improved water sources are utilized during all seasons, initiatives need to consider source location, seasonal variability, and work beyond collection. Evaluations to assess infrastructure impacts on women's labor and well-being are needed and long overdue.

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07.
arXiv (quant-ph) 2026-06-12

Certifying Nonclassical Proper-Time Histories with a Quantum Clock

作者:
Shuai Zeng↗

arXiv:2606.12755v1 Announce Type: new Abstract: Quantum clocks can acquire relativistic phases from motional or gravitational proper-time differences, but reduced clock dephasing alone does not certify nonclassical proper-time histories. We formulate this distinction as a channel-certification problem. First, we show that any two-level single-time dephasing signal, including one generated by an effective quantum proper-time label, admits a classical random proper-time representation. We then define the convex set of classical mixtures of experimentally specified proper-time histories and prove a Choi-rank separation criterion for conditioned coherent history recombination. A two-branch Ramsey protocol gives explicit bright- and dark-port population witnesses outside this classical set. The certification is operational and relative to the specified history set: it rules out classical mixtures of the same implemented proper-time histories, not arbitrary classical protocols with different histories or controls.

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

SENTINEL: Failure-Driven Reinforcement Learning for Training Tool-Using Language Model Agents

作者:
Ziyi Wang↗Yuxuan Lu↗Yimeng Zhang↗Qun Liu↗Chen Luo↗Jiri Gesi↗Hanqing Lu↗Yisi Sang↗Manling Li↗Jing Huang↗Dakuo Wang↗

Language model agents are increasingly effective in solving realistic tasks through multi-turn tool use. However, training reliable tool-using agents remains challenging in practice. While reinforcement learning provides an on-policy paradigm for improving agents from their own environment interactions, its effectiveness depends heavily on the training task distribution. When tasks are fixed before training, the task distribution can become increasingly mismatched with the policy's evolving capabilities, causing many rollouts to be spent on uninformative tasks. We propose SENTINEL, a failure-driven reinforcement learning framework that turns the Solver's rollout failures into targeted training tasks. SENTINEL follows a Controller–Proposer–Solver loop: the Controller analyzes failed trajectories and summarizes recurring error patterns, the Proposer generates executable tasks that stress these weaknesses, and the Solver is trained on the targeted tasks. On Tau2-Bench Retail with Qwen3-4B-Thinking-2507, SENTINEL improves Pass\^{}1 from 66.4 to 74.9 and outperforms RL on general synthetic tasks across Pass\^{}k metrics. These results demonstrate that model failures provide an effective and scalable source of targeted training signal for improving tool-using language model agents.

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

Differentiable Thermodynamic Phase-Equilibria for Machine Learning

作者:
Karim K. Ben Hicham↗Moreno Ascani↗Jan G. Rittig↗Alexander Mitsos↗

arXiv:2603.11249v3 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance for activity-coefficient modeling. However, extending such approaches to equilibrium data arising from an extremum principle, such as liquid-liquid equilibria, remains difficult. Here we present DISCOMAX, a differentiable algorithm for phase-equilibrium calculation that guarantees thermodynamic consistency at both training and inference, only subject to a user-specified discretization. The method combines discrete enumeration of feasible phase states with masked softmax aggregation in the backward pass, with the propagation of the true equilibrium state in the forward pass, using a straight-through gradient estimator to enable physics-consistent end-to-end learning of neural \gls{gE}-models. We show that this approach bears analogy to statistical thermodynamics, and we evaluate it on binary liquid-liquid equilibrium data where it outperforms existing surrogate-based methods, while offering a general framework for learning from different kinds of equilibrium data.

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12.
arXiv (quant-ph) 2026-06-16

Arbitrarily Configurable Wavefunctions via Imaginary Gauge Phase Imprint in Non-Hermitian Lattices

作者:
Ji-Long Dong↗Shi-Liang Zhu↗Dan-Wei Zhang↗

arXiv:2603.28153v2 Announce Type: replace-cross Abstract: We propose a general framework, termed the imaginary gauge phase imprint (IGPI), which enables engineering arbitrarily configurable wavefunctions with exact solutions and self-organization dynamics in any-dimensional non-Hermitian lattices under imaginary gauge fields. Using this method, we uncover a novel phase with exact critical wavefunctions, dubbed the skin critical phase (SCP), which is marked by unconventional localization, topological-skin, and dynamical characteristics. Furthermore, we validate the IGPI by imprinting and visualizing complex fractal states with Sierpinski-carpet and Koch-snowflake profiles, as well as exotic super-moire and 3D-moire states in regular lattices. Our work not only offers fresh insights into non-Hermitian critical and fractal physics, but also provides a rigorous paradigm for controlling and visualizing wavefunction patterns using the IGPI in engineered non-Hermitian systems.

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13.
arXiv (CS.LG) 2026-06-16

Dual-Network PINNs for Optimal Control: A Reproducible Benchmark on the Mass-Spring-Damper System

作者:
Abdeladhim Tahimi↗Rinaldo Vieira da Silva Junior↗

arXiv:2606.15271v1 Announce Type: cross Abstract: This work presents a transparent and reproducible benchmark study of a direct dual-network Physics-Informed Neural Network (PINN) formulation for the optimal control of a mass-spring-damper system. The classical linear-quadratic optimal control problem is solved by two independent classical methods – Pontryagin's Minimum Principle with single shooting, and direct transcription through trapezoidal collocation – and recast as a constrained optimization problem solved by two feedforward neural networks: a state network whose boundary conditions are enforced exactly through a composite cubic-and-mask ansatz, and an unconstrained control network. The composite loss combines the physics residual at the collocation points with a trapezoidal approximation of the cost functional, weighted by a single scalar hyperparameter. On the benchmark considered, the PINN reproduces the classical optimal cost to four significant digits, satisfies the terminal state constraints exactly by construction, and produces pointwise state and control errors that fall within the spread of the two classical references. Training is approximately two orders of magnitude slower than classical shooting on this benchmark, which is honestly reported. The contribution is methodological clarity rather than methodological novelty: the formulation and the accompanying Google Colab implementation are intended to lower the barrier to entry for practitioners exploring PINN-based optimal control without prior exposure to adjoint methods or two-point boundary value problems.

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14.
arXiv (math.PR) 2026-06-12

Explosion and non-explosion in pure birth Crump–Mode–Jagers branching processes

作者:
Oleksii Galganov↗Andrii Ilienko↗

arXiv:2601.06850v2 Announce Type: replace Abstract: In this short note, we provide an explicit sufficient condition for non-explosion of Crump–Mode–Jagers branching processes with pure birth reproduction. It shows that the standard sufficient condition for explosion, namely the convergence of the series of reciprocals of the birth rates, is – at least for rate sequences without excessive oscillations – remarkably close to being necessary. At the same time, it is not necessary in full generality: we construct a counterexample which also yields a general preferential attachment tree without fitness with an infinite path and no vertices of infinite degree, thereby answering an open question previously raised in the literature.

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

ARROW: Augmented Replay for RObust World models

作者:
Abdulaziz Alyahya↗Abdallah Al Siyabi↗Markus R. Ernst↗Luke Yang↗Levin Kuhlmann↗Gideon Kowadlo↗

arXiv:2603.11395v3 Announce Type: replace-cross Abstract: Continual reinforcement learning challenges agents to acquire new skills while retaining previously learned ones with the goal of improving performance in both past and future tasks. Most existing approaches rely on model-free methods with replay buffers to mitigate catastrophic forgetting; however, these solutions often face significant scalability challenges due to large memory demands. Drawing inspiration from neuroscience, where the brain replays experiences to a predictive World Model rather than directly to the policy, we present ARROW (Augmented Replay for RObust World models), a model-based continual RL algorithm that extends DreamerV3 with a memory-efficient, distribution-matching replay buffer. Unlike standard fixed-size FIFO buffers, ARROW maintains two complementary buffers: a short-term buffer for recent experiences and a long-term buffer that preserves task diversity through intelligent sampling. We evaluate ARROW on two challenging continual RL settings: Tasks without shared structure (Atari), and tasks with shared structure, where knowledge transfer is possible (Procgen CoinRun variants). Compared to model-free and model-based baselines with replay buffers of the same-size, ARROW demonstrates substantially less forgetting on tasks without shared structure, while maintaining comparable forward transfer. Our findings highlight the potential of model-based RL and bio-inspired approaches for continual reinforcement learning, warranting further research.

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16.
arXiv (quant-ph) 2026-06-11

Quest for quantum advantage: Monte Carlo wave-function simulations of the Coherent Ising Machine

作者:
Manushan Thenabadu↗Run Yan Teh↗Jia Wang↗Simon Kiesewetter↗Margaret D Reid↗Peter D Drummond↗

arXiv:2501.02681v2 Announce Type: replace Abstract: The Coherent Ising Machine (CIM) is a quantum network of optical parametric oscillators (OPOs) intended to find ground states of the Ising model. This is an NP-hard problem, related to several important minimization problems, including the max-cut graph problem. In order to enhance its potential performance, we analyze the coherent coupling strategy for the CIM in a highly quantum regime. To explore this limit, without assuming gaussianity, we employ accurate numerical simulations. Due to the inherent complexity of the system, the maximum network size is limited. While master equation methods can be used, their scalability diminishes rapidly for larger systems. Instead, we use Monte Carlo wave-function methods, which scale as the wave-function dimension, and use large numbers of samples. These simulations involve Hilbert spaces exceeding $10^{7}$ dimensions. To evaluate success probabilities, we use quadrature probabilities. We demonstrate the potential for quantum computational advantage by reducing the time required to reach maximum success probability in a low-dissipation regime enabled by initial quantum superpositions and entanglement. Furthermore, we demonstrate that tailored time-dependent couplings can amplify these quantum effects. Comparisons with classical CIM models give evidence that quantum tunneling effects in this strong coupling limit can overcome trapping in false minima. This can greatly increase success rates, indicating a potential for quantum advantage. Finally, we perform a coherence analysis based on the state purity to examine the role of quantum coherence in CIM performance and to determine how state purity correlates with improved optimization outcomes.

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17.
arXiv (CS.LG) 2026-06-16

Machine Learning and the Random Walk Puzzle: Forecasting the CAD/USD Exchange Rate with Expanding Window Evaluation and SHAP Interpretability

作者:
Louis Agyekum↗Edmund Fosu Agyemang↗Obu-Amoah Ampomah↗Kofi Acheampong↗Emmanuel Boadi↗Priscilla Yaa Amakye↗Fafa Shalom Tchorly↗Enock Adu Bonsu↗Eric Nyarko↗

arXiv:2606.15058v1 Announce Type: new Abstract: This study examines whether machine learning (ML) models can outperform the naive random walk benchmark in forecasting the monthly USD/CAD exchange rate. Using daily data from the Bank of Canada spanning January 2017 to May 2026, resampled into 113 monthly observations, five ML models are evaluated: linear regression, random forest, gradient boosting, XGBoost, and AdaBoost. These models are benchmarked against the naive random walk model and exponential smoothing with Holt-Winters seasonality (ETS). All models are evaluated using an expanding-window framework to maintain strict out-of-sample integrity, and forecast-accuracy differences are assessed using the Diebold-Mariano (DM) test. Structural break detection identifies four significant breakpoints in the series, corresponding to the escalation of the US-China trade war in 2018, the COVID-19 economic recovery in 2020, the peak of the Bank of Canada rate-hiking cycle in 2022, and the start of the Bank of Canada rate-cutting cycle in 2024. SHAP, or Shapley Additive Explanations, analysis is applied to interpret the drivers of the best-performing ML model. The results show that the naive random walk model remains a formidable benchmark. Linear regression is the only model that statistically outperforms the naive random walk model, with a DM statistic of 3.0585 and a p value of 0.0071, whereas the ML ensemble models show only marginal differences. Random Forest with an expanding-window framework achieves the lowest MAPE of 1.17 percent among all models except the random walk. SHAP analysis confirms that short-term lags, particularly lag1 and lag2, and recent rolling means dominate predictions, consistent with the near-random-walk behavior of exchange rates.

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

Dynamic Black-hole Emission Tomography with Physics-informed Neural Fields

作者:
Berthy T. Feng↗Andrew A. Chael↗David Bromley↗Aviad Levis↗William T. Freeman↗Katherine L. Bouman↗

With the success of static black-hole imaging, the next frontier is the dynamic and 3D imaging of black holes. Recovering the dynamic 3D gas near a black hole would reveal previously-unseen parts of the universe and inform new physics models. However, only sparse radio measurements from a single viewpoint are possible, making the dynamic 3D reconstruction problem significantly ill-posed. Previously, BH-NeRF addressed the ill-posed problem by assuming Keplerian dynamics of the gas, but this assumption breaks down near the black hole, where the strong gravitational pull of the black hole and increased electromagnetic activity complicate fluid dynamics. To overcome the restrictive assumptions of BH-NeRF, we propose PI-DEF, a physics-informed approach that uses differentiable neural rendering to fit a 4D (time + 3D) emissivity field given EHT measurements. Our approach jointly reconstructs the 3D velocity field with the 4D emissivity field and enforces the velocity as a soft constraint on the dynamics of the emissivity. In experiments on simulated data, we find significantly improved reconstruction accuracy over both BH-NeRF and a physics-agnostic approach. We demonstrate how our method may be used to estimate other physics parameters of the black hole, such as its spin.

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19.
arXiv (CS.LG) 2026-06-18

Structural MRI Synthesis for Alzheimer's Disease via Conditional Diffusion on Anatomical Masks

作者:
Muge Zhang↗Muhammad Ali Khaliq↗Jamal Alsakran↗Byeong Kil Lee↗Jeeho Ryoo↗

arXiv:2606.18354v1 Announce Type: cross Abstract: Recent advances in generative machine learning models have significantly improved medical imaging, offering promising solutions for data augmentation, privacy preservation, and improved model generalization. However, synthesizing high-quality structural MRI data for Alzheimer's Disease (AD) remains challenging due to the subtle, region-specific, and progressive anatomical changes associated with neurodegeneration. In this paper, we extend the Med-DDPM conditional diffusion model – originally designed for brain tumor synthesis – to generate 3D structural MRIs specifically tailored to AD. We adopted Med-DDPM due to its established stability and structural fidelity compared to other generative models, which makes it particularly suitable for capturing the subtle anatomical changes characteristic of AD. Our approach conditions the diffusion process on anatomical segmentation masks derived from the ADNI dataset, incorporating key AD-relevant brain structures into the generation process. We systematically evaluate the quality and utility of the synthetic images by training segmentation models on real, synthetic, and hybrid (mixed) datasets. Experimental results demonstrate that segmentation models trained exclusively on synthetic data achieve comparable Dice scores (0.6532) to those trained on real data (0.6513), while exhibiting significantly enhanced recall. Notably, models trained on hybrid datasets (mixing real and synthetic images) outperform both real and synthetic-only baselines, achieving a Dice score of 0.7244. These findings underscore the successful use of conditional diffusion models for generating anatomically accurate, AD-specific synthetic MRIs, and highlight their potential for enhancing training data availability, improving diagnostic accuracy, and promoting research reproducibility in neuroimaging studies.

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

Semi-Supervised Speech Confidence Detection using Pseudo-Labelling and Whisper Embeddings

作者:
Adam Wynn↗Jingyun Wang↗Xiangyu Tan↗

arXiv:2606.16505v1 Announce Type: cross Abstract: Understanding speaker confidence is crucial in educational settings, as it can enhance personalised feedback and improve learning outcomes. This study introduces a novel framework for detecting speaker confidence by integrating human-engineered features with embeddings from the Whisper encoder. To address data limitations, a pseudo-labelling technique is employed to expand the labelled dataset, allowing the model to learn from both human-annotated and model-generated labels. The framework combines traditional speech features including pitch, volume, rate of speech, and the presence of disfluencies and stress, with Whisper embeddings, and uses a co-attention mechanism to fuse these representations and achieve an overall accuracy of 75%. This study contributes to advancing speech analysis, enabling applications that support personalised learning and speaking skill development.

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21.
arXiv (CS.LG) 2026-06-19

Reversible Residual Normalization Alleviates Spatio-Temporal Distribution Shift

作者:
Zhaobo Hu↗Vincent Gauthier↗Mehdi Naima↗

arXiv:2604.15838v2 Announce Type: replace Abstract: Distribution shift severely degrades the performance of deep forecasting models. While this issue is well-studied for individual time series, it remains a significant challenge in the spatio-temporal domain. Effective solutions like instance normalization and its variants can mitigate temporal shifts by standardizing statistics. However, distribution shift on a graph is far more complex, involving not only the drift of individual node series but also heterogeneity across the spatial network where different nodes exhibit distinct statistical properties. To tackle this problem, we propose Reversible Residual Normalization (RRN), a novel framework that performs spatially-aware invertible transformations to address distribution shift in both spatial and temporal dimensions. Our approach integrates graph convolutional operations within invertible residual blocks, enabling adaptive normalization that respects the underlying graph structure while maintaining reversibility. By combining Center Normalization with spectral-constrained graph neural networks, our method captures and normalizes complex Spatio-Temporal relationships in a data-driven manner. The bidirectional nature of our framework allows models to learn in a normalized latent space and recover original distributional properties through inverse transformation, offering a robust and model-agnostic solution for forecasting on dynamic spatio-temporal systems.

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22.
arXiv (CS.AI) 2026-06-19

VERITAS: Verifier-Guided Proof Search for Zero-Shot Formal Theorem Proving

作者:
Manish Acharya↗Zhenyu Liao↗Yueke Zhang↗Kevin Leach↗Yu Huang↗Yifan Zhang↗

arXiv:2606.19399v1 Announce Type: cross Abstract: LLM-based formal provers often collapse rich verifier signals (syntax errors, type mismatches, partial goal progress) into a binary pass/fail bit. We present VERITAS, a zero-shot framework that routes every verifier signal back into proof search through a two-phase protocol: Best-of-N sampling first, then a critic-guided MCTS pass that ingests Phase 1 failures as explicit negative examples. The protocol preserves every theorem solved by its own Phase 1 sweep, so Phase 2's additional solves are attributable to feedback-driven exploration. VERITAS reaches 40.6% on miniF2F (vs. an independently run Best-of-5 at 36.9%, Portfolio 26.2%) and 7.3% on VERITAS-CombiBench, a 55-theorem combinatorics benchmark we release on which Best-of-5 (1.8%) falls below Portfolio (3.6%), exposing that unguided sampling hurts when correct lemma names must be recovered iteratively from verifier feedback. Artifacts are available on GitHub.

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

A Multi-Level Architecture for Reusable Materials Ontologies – The OntoCrafter Ceramics Ontology (OCO) as Reference Implementation

作者:
Thomas Pannek↗Wolfgang Grond↗

arXiv:2606.14814v1 Announce Type: cross Abstract: The Materials Science and Engineering ontology landscape is fragmented along multiple axes simultaneously. Horizontally: a recent survey identified 94 ontologies of which over 40 are structurally incompatible; each new application domain – ceramics, polymers, batteries, smart materials – typically restarts ontology design from scratch. Vertically: EU regulation (CSRD, CSDDD, PPWR, CBAM, R2R, AI Act, ESPR) forces material, manufacturing, supply-chain, and lifecycle data into integrated digital product passports, leaving ontologies that only address horizontal fragmentation incomplete for any contemporary consumer. And mechanistically: a vocabulary that records that BNT-BT has $d_{33} \approx 580$ pC/N stores a fact but cannot surface why – Bi-6s$^2$ lone-pair stereo-activity, anomalous Born effective charges, soft modes, defect chemistry – without a systematic explanation skeleton. We propose a multi-level modular architecture with two independent classification axes – level of abstraction (L0 bridges, L1 material-agnostic laboratory-notebook, L2 material-class-specific, L3 categorical reasoning) and consumer audience (material vs. compliance) – in which the material-specific level is internally organised by a seven-tier mechanistic-explanation skeleton (Symmetry, Energy/DFT, Thermo/CALPHAD, Kinetics, Microstructure, Defect chemistry, Bonding) applicable to any crystalline ionic oxide. The level-and-audience modularity dissolves the horizontal fragmentation, the compliance audience absorbs the vertical regulation pressure, and the seven-tier organisation of Level 2 delivers the mechanistic explanation depth. We instantiate the architecture as the OntoCrafter Ceramics Ontology (OCO v0.94): 5,196 classes across 44 modules; 167,348 OWL axioms (40,454 logical); 1,674 properties; 829 cross-ontology bridge mappings; 1,172 SHACL shapes; 163 published competency questions.

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24.
medRxiv (Medicine) 2026-06-18

The relationship between serotonin transporter occupancy and extracellular serotonin concentration is hyperbolic, not linear: implications for safely tapering antidepressants

作者:
Cohrs↗Shapiro↗

Background: Hyperbolic tapering is an increasingly recognized approach for discontinuing serotonin reuptake inhibitor (SRI) antidepressants that involves non-linear dose reductions with equal stepwise reductions in serotonin transporter (SERT) occupancy to mitigate withdrawal symptoms. Its theoretical basis is the hyperbolic relationship between SRI dose and SERT occupancy reported in radioligand imaging studies. Hyperbolic tapering implicitly assumes that changes in SERT occupancy approximate changes in biologic effect and withdrawal risk. Because SERT occupancy plateaus across the therapeutic dose range of SRIs, this framework predicts relatively small biologic effects and withdrawal risk within this range. However, SERT occupancy influences serotonergic activity only indirectly via its effects on extracellular serotonin concentrations, and the relationship between these two variables is poorly characterized. Methods: We developed a two-pathway clearance model derived from mass-action kinetics to evaluate the steady-state relationship between SERT occupancy and extracellular serotonin concentrations under chronic SRI treatment. Results: Our analysis indicates that serotonin concentrations increase hyperbolically as transporter occupancy increases, suggesting that biologically meaningful differences in serotonergic signaling persist across the therapeutic dose range of SRIs despite plateauing occupancy. Conclusions: Our model predicts a hyperbolic relationship between SERT occupancy and extracellular serotonin concentrations, suggesting that changes in occupancy may not map proportionally onto serotonergic effect. These findings provide a potential mechanistic explanation for dose-dependent clinical effects of SRIs despite plateauing transporter occupancy and generate testable hypotheses regarding antidepressant tapering strategies. Empirical validation is warranted.

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25.
PLOS Computational Biology 2026-06-12

Stage-dependent role of NEK7 in the inactive-to-active conformational transition of NLRP3 monomer

作者:
Jin Peng↗

by Jin Peng, Wenjian Li, Hao Wang, Xiaohui Chen, Manjie Zhang, Bin Sun The NLRP3 inflammasome is a multiprotein complex that primes cytokine production in the innate immune system. The inflammasome activation involves the cage-to-disk transition of NLRP3 oligomers, facilitated by the co-factor NEK7 protein. While NEK7’s role in promoting cage disassembly has been reported, its involvement in the large conformational changes of the NLRP3 monomer during activation remains elusive. Here, by using multi-scale simulations, we uncovered a stage-dependent role of NEK7 in the inactive-to-active transition. In the early stage, NEK7 reshapes the dynamics of the highly unstable inactive NLRP3 monomer to resemble active state, priming the conformational transition. In the middle stage, NEK7 impedes progression by populating an intermediate state farther from the active conformation than the NEK7-free counterpart, and structures in this state exhibit reduced allosteric potential toward activation. In the late stage, NEK7 has negligible impact, as the active conformation remains inherently isolated by a high energy barrier regardless of NEK7 presence. This highlights the critical role of oligomeric assembly in enabling monomeric NLRP3 to complete its conformational transition, in agreement with experiment observations. Our work suggests a multilayered activation mechanism where oligomer-level assembly and monomeric conformational changes are coupled, providing new mechanistic insights into this physiologically essential macromolecular process.

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