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01.
arXiv (math.PR) 2026-06-18

Ergodic Properties of Non-Linear Density-Dependent Perturbations of the Ornstein-Uhlenbeck Process

arXiv:2606.18877v1 Announce Type: new Abstract: The present paper considers McKean-Vlasov SDEs with density-dependent spatially unbounded drift, which may be viewed as a non-linear density-dependent perturbation of the Ornstein-Uhlenbeck process. We develop a comprehensive theoretical framework for this class of equations. First, we establish strong well-posedness and derive optimal Gaussian pointwise bounds for both the solution density and its gradient. Then we derive an explicit expression for the stationary density and show that it satisfies logarithmic Sobolev and Poincaré inequalities. Finally, we prove exponential convergence to equilibrium in the \(\chi^2\)-metric.

02.
arXiv (CS.LG) 2026-06-15

Time Series Causal Discovery via Context-Conditioned and Causality-Augmented Pretraining

arXiv:2605.26759v2 Announce Type: replace Abstract: Causal discovery from time series is critical for many real-world applications, such as tracing the root causes of anomalies. Existing approaches typically rely on dataset-specific optimization, making it difficult to transfer their causal discovery capabilities to new time series governed by diverse causal mechanisms. In this paper, we propose PTCD, a novel Pretraining framework for Time-series Causal Discovery, which improves cross-task generalization through context-conditioned modeling and transferable causal augmentation. To model complex temporal causal dependencies, PTCD employs a dual-scale iterative attention mechanism to capture window-level causal relationships, and a Gaussian mixture with a context-level routing mechanism to handle heterogeneous exogenous distributions. To further address distribution shifts across causal graphs, PTCD adopts a pretraining paradigm on synthetic datasets that integrates intervention-based learning and a causal mixup strategy, promoting stable causal discovery and stronger generalization. Extensive experiments on multiple real-world out-of-distribution (OOD) datasets demonstrate that PTCD excels in both causal discovery and root cause identification.

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

Capturing Intransitive Dominance in Tennis Forecasting: A Graph Neural Network Approach

arXiv:2510.20454v2 Announce Type: replace Abstract: Intransitive player dominance, where player A beats B, B beats C, but C beats A, is common in competitive tennis. Yet, there are few known attempts to incorporate it within forecasting methods. We address this problem with a graph neural network approach that explicitly models these intransitive relationships through temporal directed graphs, with players as nodes and their historical match outcomes as directed edges. Our model (65.7% accuracy, 0.214 Brier score) forecasts competitively with established rating systems such as Weighted Elo. Although it does not improve on the baseline in unconditional accuracy, a forecast-encompassing test shows that it carries complementary information. A combined forecast significantly outperforms Weighted Elo, and there is some indication that the gain grows more strongly on the intransitive matchups our model targets. A graph-based representation of player interactions thus captures a forecasting signal that transitive rating systems discard, even between players who share no common opponents.

04.
arXiv (CS.CL) 2026-06-11

DEFINED: A Data-Efficient Computational Framework for Fine-Grained Creativity Assessment in Debate Scenarios

Human creativity has emerged as a critical competency in the era of large language models. Assessing creativity in complex, open-ended environments is a grand challenge in data mining, currently hindered by a reliance on standardized simple tasks and the scarcity of fine-grained expert data. As an ecologically valid assessment context, debate reflects multiple dimensions of creativity, encompassing both divergent thinking and convergent thinking. Moreover, debate is a data-rich domain, with a large volume of publicly accessible materials. Current mainstream automated scoring methods are poorly suited to complex settings such as debate, and therefore still rely on costly human evaluation. To this end, this paper proposes DEFINED, a data-efficient computational framework for fine-grained creativity assessment in debate scenarios. DEFINED operationalizes debate creativity through a hierarchical eight-dimensional metric system, implemented via a pre-trained autoregressive language model with a hierarchical scoring head that supports both fine-grained and coarse-grained evaluation. Statements and their associated expert scores were obtained from authentic debate competitions, and a constrained data augmentation strategy was employed to address the elite bias inherent in the original data. DEFINED adopts a mixed-granularity training strategy enabling robust learning from limited fine-grained supervision annotated by trained graduate experts. To rigorously validate ecological validity beyond synthetic benchmarks, we incorporate an empirical study with debate-naive participants, utilizing these authentic data to serve as a qualitative case study for mid-to-low proficiency populations. Across our evaluation protocol, our scoring model achieves accurate and stable scoring, outperforming prompt-based large language model evaluators and existing debate scoring methods.

05.
arXiv (CS.LG) 2026-06-17

Constrained Diffusion Models with Primal-Dual Inference

arXiv:2606.17192v1 Announce Type: new Abstract: This paper develops constrained diffusion models with primal-dual inference (PDI) to sample from optimal distributions of entropy-regularized optimization problems with average constraints. We formalize constrained sampling in the Lagrangian dual domain, where the optimal distribution takes the form of a Gibbs distribution indexed by the optimal dual variable. Rather than estimating this dual multiplier before sampling and freezing it throughout generation, PDI jointly infers the optimal primal distribution and its parametrizing dual variable. Each reverse diffusion step denoises using the score field associated with the current multiplier and then updates the multiplier through dual ascent using the estimated constraint violation of the denoised samples. To enable this conditional score field, we train a single dual-conditioned score network over the family of Gibbs distributions induced by the dual variables encountered during inference. We prove that the time average of the dual variables generated along the inference trajectory converges to a neighborhood of the dual optimum and bound the effect of residual dual mismatch on the terminal distribution through schedule-dependent stability factors. We evaluate PDI on constrained sampling from a mixture of Gaussians, wireless resource allocation, and portfolio management.

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

Quantum correlations in QBism's reconstruction program

arXiv:2606.07485v2 Announce Type: replace Abstract: QBism recasts quantum theory as a normative framework for an agent's probability assignments, with the Born rule taking the form of a consistency condition known as the Urgleichung. Motivated by this perspective, qplex theories provide a broader class of probabilistic models in which the sets of valid states and measurements are constrained by QBist-inspired geometric conditions. While qplexes have been extensively studied for single systems, their implications for bipartite correlations remain largely unexplored. In this work, we investigate bipartite correlations in qplex theories by expressing joint expectation values as inner products between suitably defined $C$-vectors. This geometric formulation allows Bell-type inequalities to be studied as optimization problems over qplex-compatible probability assignments. We first analyze the CHSH scenario and show that the shared inner-product structure of the $C$-vectors restricts the maximal value to the Tsirelson bound $2\sqrt{2}$. We then turn to the three-outcome CGLMP inequality $I_{2233}$ and find that the same qplex-derived norm and inner-product constraints allow a violation of up to $\leq 2+2\sqrt(3)/3 \approx 3.1547$ versus the quantum maximum of $\approx 2.8729$, thereby exhibiting super-quantum correlations. These results show that qplex geometry captures enough structure to reproduce an important quantum bound in the two-outcome case, but not enough to recover the full set of quantum correlation constraints. The analysis therefore suggests that additional principles are needed to complete the QBist reconstruction of quantum theory.

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

Robust State-Conditional Feature-Weighted Jump Models for Temporal Clustering

arXiv:2606.13146v1 Announce Type: cross Abstract: We propose a robust feature-weighted jump model for time-dependent clustering. A penalty is used to encourage smoothness of transitions over time, while robustness is achieved through the use of a Tukey's biweight loss function. An additional parameter controls the variability of feature weights across states, allowing the model to assign state-specific relevance to each feature. We illustrate in simulation how the method accurately recovers the true cluster sequence and reliably identifies relevant features, outperforming competing approaches, particularly in the presence of outliers. We conclude with two empirical applications, one on the number of conflict-related homicides in Kosovo in the period 1998-2000, and another on macroeconomic performance of twelve European countries in the period 1949-2024.

08.
medRxiv (Medicine) 2026-06-18

Consistency of sleep timing and duration are associated with more physical activity and favorable heart rate metrics in a naturalistic cohort

Background: Regularity of sleep patterns over time has increasingly gained traction as an important axis of sleep health. Since sleep habits are under some degree of behavioral control, understanding such patterns in naturalistic settings is particularly important. We quantified sleep variability and tested the hypothesis that regularity correlates with physical activity, resting heart rate (rHR), and heart rate variability (HRV). Methods: We analyzed real-world digital health data from over 81,000 participants (over 18 million nights) who provided informed consent to participate in the Apple Heart and Movement Study and elected to contribute sleep, activity, and heart rate data to the study. Variability was quantified using the standard deviation (SD) computed from total sleep time (TST), sleep start time (S-start), end time (S-end), and midpoint time (MP), as well as the Sleep Regularity Index (SRI). Results: The SD-based variability metrics correlated with one another (R values 0.74-0.92), and with the SRI metric (R values 0.62-0.64). More consistent sleep, by any metric, was associated with more activity and better rHR and HRV. The most consistent tertile for TST variability had higher median TST (6.9 vs 5.9 hours), more daily exercise (32.8 vs 20.4 minutes), lower rHR (62.4 vs 65.6 beats per minute), and higher HRV (40.6 vs 37.3), all p

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

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

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

10.
arXiv (quant-ph) 2026-06-15

Local correlations in long-range dual-unitary kicked Hamiltonian chains

arXiv:2606.13857v1 Announce Type: new Abstract: Many-body Floquet models with exact space–time symmetry, such as the kicked Ising spin chain (KIC), provide natural examples of systems with dual-unitary dynamics. The requirement of exact space–time symmetry is, however, highly restrictive, as it permits only nearest-neighbor interactions. Based on a pair of Hadamard matrices, we construct a wide family of dual-unitary kicked spin chains with long-range interactions. We show that local two-point correlations in such models propagate along the light-cone edges \( |n| = r|t| \), where \(r\) is the interaction range, and can be derived analytically for operators with local support. This approach is illustrated using the example of a kicked Ising spin chain with next-to-next-neighbor interactions.

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

CoRe-MoE: Contrastive Reweighted Mixture of Experts for Multi-Terrain Humanoid Locomotion with Gait Adaptation

arXiv:2606.04718v3 Announce Type: replace-cross Abstract: Humans primarily rely on walking and running to traverse complex terrains. Similarly, humanoid robots should be able to smoothly transition between walking and running while maintaining natural and stable locomotion. However, unifying gait transition and multi-terrain adaptation within a single policy remains challenging due to gradient interference between tasks and the distribution shift caused by terrain variations. Although Mixture-of-Experts (MoE) architectures can mitigate multi-skill interference, direct joint training often fails to achieve clear expert specialization. To address these challenges, we propose CoRe-MoE, a two-stage reinforcement learning framework that decouples gait generation from terrain adaptation. In the first stage, a stable locomotion policy is learned to produce natural walking and running behaviors with smooth transitions. In the second stage, a terrain-aware MoE branch is introduced, and the gating network is trained with a contrastive objective to learn structured terrain representations and promote expert specialization. The final action is obtained through weighted fusion of the base gait policy and the terrain-aware branch, enabling the policy to preserve stable locomotion while adapting to complex terrains. Extensive simulation results demonstrate that the proposed method outperforms baseline approaches in terms of success rate, locomotion stability, and multi-terrain adaptability. Furthermore, zero-shot deployment on a Unitree G1 humanoid robot validates the effectiveness of our framework, achieving robust walking and running across stairs, slopes, steps, obstacles, and unstructured outdoor terrains while maintaining accurate foothold control and dynamic stability.

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

Identifiability Without Gaussianity: Symbolic World Models and Near-Infinite Temporal Consistency

Klindt, LeCun, and Balestriero (arXiv:2605.26379) proved that Joint-Embedding Predictive Architectures (JEPAs) achieve linear identifiability, the linear recovery of the world's true latent variables, if and only if the world's latent dynamics follow a Gaussian, stationary process. This Gaussian boundary implies a fundamental limit on temporal consistency: for any non-Gaussian physical system, the representation error of a statistical World Model grows monotonically with time. We prove that this limit is an artifact of the statistical alignment mechanism, not a property of World Models in general. We introduce the Physics-Grounded Symbolic Architecture (PGSA) and prove three results: (1) a PGSA achieves exact linear identifiability for all physical regimes, regardless of the latent distribution; (2) the per-step error of a PGSA is bounded by numerical precision alone; and (3) as a direct consequence, a PGSA maintains temporal consistency for an unbounded number of transitions, a property we term near-infinite temporal consistency. We further prove that statistical World Models cannot achieve this property for any non-Gaussian system, regardless of model capacity or the volume of training data. The algebraic cores of four of the theorems are formalized in Lean 4 with Mathlib4 v4.31.0 (zero sorry placeholders); the Klindt et al. converse is taken as an external premise. The contrast establishes that symbolic grounding in the causal generator of the world's dynamics is the sufficient condition and, in non-Gaussian regimes, the only condition for near-infinite temporal consistency.

13.
arXiv (quant-ph) 2026-06-19

Charge-Conjugation Violation and Population Asymmetry in Bipartite Fermionic Lattices

arXiv:2606.06138v2 Announce Type: replace-cross Abstract: Charge conjugation violation (CCV) is a central concept in particle physics and appears also for quasiparticles in quantum many-body systems, which typically relies on an embedded external symmetry breaking to the underlying system. An open question is how an intrinsic CCV mechanism could emerge and what its macroscopic consequences would be. We establish sublattice kinks in bipartite fermionic lattices as a concrete setup showing intrinsic CCV. The intrinsic CCV of the sublattice kink is based on the graph-topological nature of the underlying Hamiltonian, with no explicit symmetry breaking taking place. It leads to a population asymmetry of different configurations and imprints a hidden leaf-like structure in the eigenenergy spectrum. The population asymmetry also leads to an imbalanced sublattice-kink production triggered by the vacuum-instability in the quench dynamics. Our work demonstrates the graph topology as the microscopic origin of intrinsic CCV, with the population asymmetry as the macroscopic consequence, of which the proposed setup is highly amenable to experimental implementation via cold-atom quantum simulators.

14.
arXiv (CS.LG) 2026-06-12

Allocating Human Oversight in AI-Enabled Analytics

arXiv:2604.12497v2 Announce Type: replace Abstract: Organizations increasingly deploy AI as a low-cost prediction layer in customer-facing decision processes, including demand sensing, service-quality monitoring, product testing, and market research, but AI-generated signals are unevenly reliable across tasks, products, and customer segments. Firms therefore still need scarce human validation (labels, audits, survey responses, or follow-up measurements) to anchor AI outputs to ground truth. Because human ground truth is itself noisy, varying across labelers and even across repeated judgments, the firm must collect and average several human labels per task, which makes human validation costly. We study how to allocate a limited human-validation budget across many AI-assisted tasks when reliability is heterogeneous and unknown before deployment. We cast this within tuned prediction-powered inference. Each human label both sharpens the AI-assisted estimate and reveals the task's rectification difficulty, the variance that remains after the AI prediction is optimally used as a control variate. If difficulties were known, the optimal allocation would follow a Neyman square-root rule; because they are unknown, we propose a policy based on upper confidence bounds that learns them online and steers validation toward tasks where AI is least reliable. We prove that the policy's terminal efficiency loss relative to the oracle allocation vanishes as the budget grows. In synthetic experiments and a real digital-twin survey with 68 tasks and over 2000 respondents, it closes most of the gap to the oracle when reliability is heterogeneous, outperforming uniform and epsilon-greedy allocation; on the survey data it also outperforms explore-then-commit pilot designs and cuts uniform's 10–12% gap to 2–6%. The value of AI depends not only on model accuracy but also on the operational policy that targets human oversight where AI errors matter most.

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

Timestamp-Aware Spatio-Temporal Graph Contrastive Learning for Network Intrusion Detection

arXiv:2606.17109v1 Announce Type: cross Abstract: Given their effectiveness in modeling the relational structure among network traffic flows, graph neural networks (GNNs) have been widely adopted in network intrusion detection systems (NIDSs). However, most existing GNN-based NIDS approaches focus on the relational structure of traffic flows, and treat them as temporally independent, which limits their ability to cope with evolving attack behaviors. Moreover, their reliance on supervised or semi-supervised learning often restricts generalization to unseen attacks. To address these limitations, we propose a novel self-supervised GNN-based framework. To the best of our knowledge, the proposed model is among the first self-supervised GNN-based NIDS models to explicitly leverage real timestamps, which provides faithful temporal dependencies for representation learning. We first construct a series of temporal graphs from network traffic flows according to their timestamps, and then employ an E-GraphSAGE and LSTM based encoder to fully extract temporal information and spatial dependencies of network traffic, without introducing time-costly attention mechanisms. A multi-view graph contrastive learning (GCL) scheme is introduced, where temporal, spatial, and feature contrasts are jointly performed to capture temporal continuity, preserve structural consistency, and improve the generalization and robustness of the learned representations, respectively. In addition, a gradient-norm-based adaptive weighting strategy is designed to optimize the contrastive loss weights. Experimental results on four representative NIDS datasets with real timestamps demonstrate that our method significantly outperforms existing self-supervised approaches and achieves performance comparable to the supervised state-of-the-art GNN method, while maintaining high computational efficiency.

16.
medRxiv (Medicine) 2026-06-16

Usability testing with a prototype user interface of an Artificial Intelligence driven air-Safety Tool (AISaT)

Involving end-users in the development of an AI tool is an important facilitator to its implementation. Usability testing was therefore conducted with a prototype user interface of an Artificial Intelligence driven air-Safety Tool (AISaT) to capture the perspectives and user experiences of AISaT from 10 staff members across two hospitals working within estates, infection prevention and control, and clinical areas, to inform the development of next iterations of AISaT. The perspectives shared could be grouped under improvements to the understand-ability; content; navigation; visibility; usability; workflow; ownership; and frequency of use of the tool. There were key areas that can and will be easily improved within AISaT, however there were areas that required a deeper level of critical reflection, such as incorporating data on more existing variables in a room (i.e., existing ventilation) and whether all patients should be assumed as infectious and breathing heavily. The research team must consider if the target audience of end users and recommended frequency of AISaT use will be pre-defined by the tool developers, or whether this level of detail should be left to each individual hospital to decide.

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

System Report for CCL25-Eval Task 5: New Dataset and LoRA-Fine-Tuned Qwen2.5

作者:

Recently, large language models (LLMs) have achieved promising progress in the fields of classical Chinese translation and the generation of classical poetry. However, domain-specific research on precise translation and affective-semantic understanding of classical poetry remains limited. The main challenge is that most studies treat the poetic appreciation task as a general-domain problem, neglecting the distinctive features of poetic appreciation, while high-quality and domain-specific datasets are extremely limited. To address this limitation, we decompose the task into three subtasks: term interpretation, semantic interpretation, and emotional inference. Based on multiple open-source datasets, we perform data cleansing and alignment to construct the Classical Chinese Poetry Instruction Pair Dataset (CCPoetry-49K), which comprises 49,404 high-quality instruction-response pairs explicitly optimized for this domain. We then propose a domain-specialized LLM, called PoetryQwen, by applying Low-Rank Adaptation (LoRA) to fine-tune the Qwen2.5-14B model. Experimental results on the CCL25-Eval Task 5 benchmark demonstrate that PoetryQwen achieves a score of 0.757, representing a 9.7% improvement over the Qwen2.5-14B-Instruct baseline (0.690). These findings clearly indicate that PoetryQwen significantly enhances performance in precise translation and emotional understanding of classical poetry. We present new dataset and methodological considerations intended to support the domain-specific optimization of LLMs.

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

Deep Neural Networks: A Formulation Via Non-Archimedean Analysis

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

19.
arXiv (CS.AI) 2026-06-11

Diffusing to Coordinate: Efficient Online Multi-Agent Diffusion Policies

arXiv:2602.18291v2 Announce Type: replace Abstract: Online Multi-Agent Reinforcement Learning (MARL) is a prominent framework for efficient agent coordination. Crucially, enhancing policy expressiveness is pivotal for achieving superior performance. Diffusion-based generative models are well-positioned to meet this demand, having demonstrated remarkable expressiveness and multimodal representation in image generation and offline settings. Yet, their potential in online MARL remains largely under-explored. A major obstacle is that the intractable likelihoods of diffusion models impede entropy-based exploration and coordination. To tackle this challenge, we propose among the first \underline{O}nline off-policy \underline{MA}RL framework using \underline{D}iffusion policies (OMAD) to orchestrate coordination. Our key innovation is a relaxed policy objective that maximizes scaled joint entropy, facilitating effective exploration without relying on tractable likelihood. Complementing this, within the centralized training with decentralized execution (CTDE) paradigm, we employ a joint distributional value function to optimize decentralized diffusion policies. It leverages tractable entropy-augmented targets to guide the simultaneous updates of diffusion policies, thereby ensuring stable coordination. Extensive evaluations on MPE and MAMuJoCo establish our method as the new state-of-the-art across $10$ diverse tasks, demonstrating a remarkable $2.5\times$ to $5\times$ improvement in sample efficiency.

20.
arXiv (CS.CV) 2026-06-11

From Prompts to Tokens: Internalizing Causal Supervision in Vision-Language Model for Multi-Image Causal Reasoning

Visual causal reasoning is essential for understanding and intervening in the physical world, requiring identification of causal variables from visual inputs and reasoning over intervention effects. Despite recent progress, large vision–language models (VLMs) remain brittle at such tasks, especially for interventional and counterfactual queries over multi-image inputs. Most existing explorations inject causal knowledge via textual prompts, leaving causal mechanisms external to model execution and limiting reliable control during inference. To address this problem, we propose BridgeVLM, which internalizes visual causal reasoning by inducing a causal graph from multi-image inputs and converting it into structured Causal Tokens executed by RAMP layers injected into the LLM decoder for causal message passing. We further introduce a unified training interface M3S for fine-grained causal supervision from different granularities (local/global level). BridgeVLM achieves 54.4% accuracy on intervention tasks on CausalVLBench (vs. 33.2% with prompt-level supervision), improves results on Causal3D from 43.6% to 49.0%, and substantially improves causal structure learning on CausalVLBench ($F_1$: 33.4% $\rightarrow$ 75.1%).

21.
bioRxiv (Bioinfo) 2026-06-11

GeroQubit: a lightweight, honesty-first de-novo design platform for geroscience-native small molecules with calibrated uncertainty

作者:

Computational molecule generation has outpaced its own credibility. We present GeroQubit, a GPU-free de-novo design platform that organizes candidates along a target x tissue x hallmark model and reports every signal alongside its measured baseline. We treat our tissue aging-signature readout as a mechanistic structural prior that we explicitly disclose is not validated against lifespan, and we surface efficacy only through a structure-to-lifespan k-NN whose weak but real signal (leave-one-out rho ~ 0.145) is wrapped in empirically-calibrated conformal intervals (90% target, 90.3% measured coverage). On a held-out retrospective recovery of ~1,940 ChEMBL binders against decoys, the score reaches ROC-AUC 0.945 with ~20x enrichment at 1% (BEDROC 0.91) and survives a scaffold-disjoint split - yet we report that it collapses to near-random (AUC 0.62) on genuinely novel chemotypes. Molecules are assembled reaction-first, so every candidate carries a verified synthetic route and atom-level synthon provenance; ADMET is handled as a multi-objective Pareto problem. We frame the disclosed weak signals and the hard-case failures not as flaws but as the honest, decision-useful output the field's own critics demand.

22.
arXiv (CS.LG) 2026-06-11

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction

arXiv:2606.11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited. We propose a molecular graph-transformer pretraining framework that combines chemistry-specific self-supervision with contrastive mutual information machine learning (cMIM). Our method encodes molecular graphs into latent variables, reconstructs SMILES strings from the graph-derived latent codes, and augments the contrastive objective with domain-specific self-supervised chemistry tasks. Rather than treating these tasks as auxiliary regularizers with separately tuned loss weights, we formulate reconstruction, contrastive discrimination, and chemistry-specific supervision as unit-weighted log-probability factors in a single probabilistic latent-variable objective. For fine-tuning, we propose a multi-task GNN readout architecture with task-specific multilayer perceptron heads, preserving shared representation learning while mitigating negative transfer and improving the modeling of heterogeneous, nonlinear task relationships. Across Biogen, ExpansionRX, and ChEMBL-MT, the resulting Contrastive KERMT pretraining improves over the KERMT baseline by 7.6%, 9.9%, and 9.5% respectively (averaged over significantly-improved endpoints). Adding ADME-adjacent molecules to the pretraining corpus further improves transfer, and the contrastive component sharpens chemically meaningful latent neighborhoods.

23.
arXiv (CS.AI) 2026-06-17

Dimensionality Controls When Modularity Helps in Continual Learning

arXiv:2606.17889v1 Announce Type: cross Abstract: Compositional learning systems must balance plasticity, the ability to acquire new knowledge, with stability, the preservation of previously learned components, especially when tasks share structure and risk interference. We study how modular architecture, task similarity, and representational dimensionality jointly shape compositional continual learning in a sequential A-B-A paradigm, comparing a task-partitioned recurrent network to a single-network baseline while inducing high- and low-dimensional regimes via weight-scale manipulations. In a high-dimensional "lazy" regime, both architectures achieve similar performance and internal geometry, suggesting that explicit modular structure has little impact when representations are weakly constrained. In a lower-dimensional "rich" regime, modularity becomes decisive: the modular network develops graded task-specific subspaces that overlap for similar tasks, partially align for moderately dissimilar tasks, and separate for dissimilar tasks, yielding a more compositional and interpretable organization than the single network. These findings identify the representational regime induced by initialization scale, which co-varies with representational dimensionality, as a key factor governing when compositional, modular structure is functionally beneficial in continual learning, and support viewing safety and robustness as problems of adaptive allocation of representational subspaces rather than fixed separation versus sharing.

24.
arXiv (CS.LG) 2026-06-19

Exploring the potential of AlphaEarth and TESSERA embeddings for Fine-scale Local Climate Zone Mapping: A case study across five cities in Switzerland

arXiv:2606.20034v1 Announce Type: new Abstract: Understanding urban spatial morphology is critical for climate modeling, risk assessment, and sustainable urban design, and Local Climate Zone (LCZ) mapping provides the basic framework for this. However, many cities still use coarse ~100-m resolution LCZ records, which are unsuitable for fine-scale urban research. In this study, precomputed embeddings from TESSERA (Feng et al., 2025) and AlphaEarth (Brown et al., 2025) are compared to traditional Sentinel-1/2 (S1S2) composites in five Swiss cities to see if they can upscale coarse LCZ maps to 10-m resolution using an attention-based U-Net. Three experiments assess multi-city transferability, the impact of higher-resolution reference data, and temporal robustness to year-to-year phenology changes. We find that all datasets achieve strong performance with test data Intersection-over-Union (IoU) ranging from 0.59-0.69 and 0.77-0.82 in the first two experiments. TESSERA consistently outperforms both S1S2 and AlphaEarth across both settings As expected, we find that the transfer of embedding-based models from one year to another remains an open challenge. Overall, however, our results demonstrate the promising potential of embeddings derived from EO foundation models to reduce time consuming preprocessing, respectively, manual feature engineering tasks and to guide a universal deep learning-based LCZ mapping workflow. When combined with a simple location-aware attention U-Net architecture, the embeddings enhance regional transferability and scalability, supporting the development of comprehensive and reproducible fine-scale LCZ maps for global urban climate applications Improving reference data quality remains the strongest lever for further accuracy gains.

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

Direct/adaptive-mixture phase-gradient learning for neural-network quantum states with complex phase structure

arXiv:2606.13912v1 Announce Type: cross Abstract: Neural-network quantum states (NQS) are a leading variational tool for quantum many-body physics, yet their optimization is fragile whenever the ground state carries a non-trivial sign or complex phase structure, a situation generic to gauge fields, broken time-reversal symmetry, and fermionic statistics. We trace this fragility to the stochastic estimator of the phase gradient rather than to network expressiveness. The phase sector of the Monte Carlo energy gradient is a noisy score-function estimator; differentiating the local energy instead yields a direct estimator that is unbiased for the same phase force, has far lower variance, and requires only a separated amplitude–phase ansatz. Demonstrated on a 100-site flux ladder, a small network trained this way reaches $0.89\%$ median error, where tuned standard baselines plateau at $1.8\%$ and wider or deeper standard-gradient networks degrade from $8.4\%$ to $24.6\%$. The advantage carries over to chiral XXX chains: the direct estimator again converges to a markedly lower error than the standard one, across $\alpha$ and size; it grows with flux and vanishes in zero-flux controls. An adaptive-mixture of the two estimators is provably never worse in variance than the better endpoint at the optimal mixing coefficient, with seed-resolved diagnostics tracing much of the gain to eliminating failed runs. Estimator design thus emerges as a first-class lever for complex-valued neural quantum states.