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01.
arXiv (CS.AI) 2026-06-19

Reinforcement-aware Knowledge Distillation for LLM Reasoning

arXiv:2602.22495v3 Announce Type: replace-cross Abstract: Reinforcement learning (RL) post-training has recently driven major gains in long chain-of-thought reasoning large language models (LLMs), but the high inference cost of such models motivates distillation into smaller students. Most existing knowledge distillation (KD) methods are designed for supervised fine-tuning (SFT), relying on fixed teacher traces or teacher-student Kullback-Leibler (KL) divergence-based regularization. When combined with RL, these approaches often suffer from distribution mismatch and objective interference: teacher supervision may not align with the student's evolving rollout distribution, and the KL regularizer can compete with reward maximization and require careful loss balancing. To address these issues, we propose RL-aware distillation (RLAD), which performs selective imitation during RL – guiding the student toward the teacher only when it improves the current policy update. Our core component, Trust Region Ratio Distillation (TRRD), replaces the teacher-student KL regularizer with a PPO/GRPO-style likelihood-ratio objective anchored to a teacher–old-policy mixture, yielding advantage-aware, trust-region-bounded distillation on student rollouts and naturally balancing exploration, exploitation, and imitation. Across diverse logic reasoning and math benchmarks, RLAD consistently outperforms offline distillation, standard GRPO, and KL-based on-policy teacher-student knowledge distillation.

02.
arXiv (CS.CV) 2026-06-11

CoCoSI: Collaborative Cognitive Map Construction for Spatial Intelligence

Spatial intelligence is a key frontier for multimodal large language models (MLLMs), enabling them to reason about the physical world from visual experience. Inspired by human spatial cognition, recent approaches construct grid-based cognitive maps from multi-frame visual inputs to maintain coherent spatial representations over time. However, limited context lengths still challenge spatial understanding, while existing methods, such as long-context modeling and external memory, often require architectural changes, memory modules, or finetuning, limiting their applicability to off-the-shelf pretrained MLLMs. This motivates a lightweight, model-agnostic method for preserving spatial information beyond the native context window. To this end, we propose a plug-and-play multi-agent framework that collaboratively constructs cognitive maps as structured spatial memory, enhancing the spatial understanding of arbitrary pretrained MLLMs without architectural modification or additional training. Our framework features local-global agent coordination, cognitive map construction with atomic commits, and cross-agent verification. Extensive experiments demonstrate that our method achieves superior performance on spatial understanding tasks while remaining fully training-free. Code will be released.

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

Steering Emotional Dynamics for Art Therapy: Controllable Narrative Script Generation through Hierarchically Guided LLM Agents

arXiv:2606.16481v1 Announce Type: new Abstract: Art therapy plays a vital role in emotional healing, in which narrative creation acts as the primary vehicle for emotional expression. Given the inherently dynamic nature of emotions during healing, narratives with finely controlled emotional fluctuations enable individuals to safely project inner conflicts and achieve emotional catharsis. Recently, with the rapid development of Large Language Models (LLMs), automated narrative generation technology has provided a new pathway to support such artistic designs. However, while existing methods can produce fluent texts, they struggle to generate narratives that adhere to specified affective trajectories, failing to meet the demands of emotion-oriented psychological healing. To address these issues, this paper proposes EC-Script, an LLM agent-based framework that enables hierarchical control of the affective trajectory in narrative generation for emotional healing. To ensure that the generated narratives strictly follow the given emotional patterns, EC-Script establishes overall narrative direction through Emotion-Trajectory Planning, propels scene-level plot development with Character-Driven Scene Generation, and regulates local emotional changes of characters via Emotion-Controlled Script Writing. Ultimately, it outputs scene-by-scene script content that remains highly consistent with the preset affective trajectory. Experimental results demonstrate that EC-Script significantly outperforms baseline methods in affective trajectory adherence, exhibiting excellent and reliable emotional controllability, thereby providing effective technical support for AI-assisted emotional healing scenarios.

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

Online Shift Detection and Conformal Adaptation for Deployed Safety Classifiers

arXiv:2606.11949v1 Announce Type: new Abstract: We present an online monitoring system for distributional shift in deployed safety classifiers, using calibrated sequential statistics to detect when a classifier has moved out of distribution. Upon detection, a conformal abstention layer adapts decision thresholds to recover a target error rate epsilon=0.1. In a pre-registered factorial evaluation (4 classifiers x 5 shift conditions x 20 seeds x 2 window sizes, 800 cells), the system achieves 86.6% valid detection (693/800, 95% CI [84.1%, 88.8%]) with mean latency of 39.5 steps. Detection holds across three ground-truth regimes: synthetic onset (86.6%), real temporal jailbreaks (85%, 17/20), and GCG adversarial attacks. Weighted conformal prediction recovers up to 39 pp of lost coverage for DeBERTa (ESS=46/300) but collapses for all other classifiers (ESS~300): logistic density ratio estimation achieves perfect source/target separability in high-dimensional embedding spaces, clipping all importance weights to the floor. DeBERTa shows a gradient from effective correction (paraphrase, ESS=46) to near-total collapse (adversarial suffix, ESS=206). PCA to 32 dimensions breaks the collapse, recovering 33 pp for Llama Guard and 21 pp for ShieldGemma. Variance decomposition reveals classifier (eta^2=0.243), shift type (eta^2=0.237), and their interaction (eta^2=0.185) all contribute substantially to detection latency variance (all p

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

S4oP: Operator-level Pruning of Structured State Space Models for Resource-Constrained Devices

arXiv:2606.18096v1 Announce Type: cross Abstract: Structured State Space Models (SSMs), including the S4 and S4D architectures, have recently emerged as powerful alternatives to attention-based models for capturing long-range dependencies in sequential data. Despite their strong empirical performance, deploying these models in time- and resource-constrained settings remains challenging due to their computational and memory demands. In this paper, we propose a novel incremental, operator-level pruning approach for S4- and S4D-based models that significantly reduces inference cost while preserving predictive performance. To the best of our knowledge, this is the first work to systematically investigate structured operator pruning for SSMs. Our method progressively prunes model operators by interleaving structured masking with fine-tuning, while jointly monitoring accuracy and inference latency. We implement this approach within a unified training and evaluation framework that enables systematic exploration of efficiency-accuracy trade-offs. Experiments across multiple benchmark datasets show that pruning up to 70% of the model operators preserves the performance of the original models in most cases, while substantially reducing inference latency. These results demonstrate that structured operator pruning is an effective and previously unexplored strategy for improving the efficiency of SSMs and facilitate their deployment in practical, resource-constrained scenarios.

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

Differentiable Thermodynamic Phase-Equilibria for Machine Learning

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.

07.
arXiv (CS.CV) 2026-06-19

Current World Models Lack a Persistent State Core

World models are increasingly regarded as a decisive step toward artificial general intelligence, yet modeling the physical world demands more than rendering convincing frames on demand: it requires an internal world state that keeps evolving over time, decoupled from observation, so that objects endure and events run to their conclusions whether or not a camera is watching, much as the moon holds to its orbit when no one is looking. This requirement is a blind spot of existing benchmarks, which reward surface properties such as fidelity, motion, and camera controllability while never asking whether a generated world keeps evolving once it is unobserved. We introduce WRBench, the first systematic diagnostic benchmark that treats camera motion as an intervention on observability and resolves evaluation into a human-calibrated chain that asks whether the camera executes the requested interaction, whether the scene stays continuous and identifiable while in view, and whether a returning target remains consistent with the event that was set in motion. Across 9{,}600 videos from 23 models spanning four control paradigms, one finding proves stubborn: current systems maintain the observed world as a tracking shot, resuming a returning target in the state at which it was abandoned rather than advancing the event while it went unseen. Because this failure recurs across control paradigms, model families, and increments of scale, robust world-state evolution does not follow from cleaner imagery, tighter control, richer geometric priors, or sheer parameter count We therefore argue that the stability of the physical state kernel and the consistency of worldlines under viewpoint intervention should become first-class objectives of world-model design, so that a world model captures how the world will unfold rather than how the next frame appears.

08.
arXiv (CS.LG) 2026-06-19

Physics-Informed Neural Network with Squeeze-Excitation-like Attention

arXiv:2606.19853v1 Announce Type: new Abstract: We introduce SEA-PINN, a novel architecture that incorporates a Squeeze-Excitation-like attention mechanism into physics-informed neural networks to dynamically recalibrate the importance of neurons across layers. A key feature of SEA-PINN is its highly stable initialization. On 17 out of 20 benchmark problems, SEA-PINN exhibit nearly negligible variance and significantly reduced initial loss, establishing a quasi-deterministic and favorable starting point for optimization. Notably, without employing Fourier feature embeddings or periodic activation functions, SEA-PINN attained competitive accuracy (83\% vs. 90\% improvement relative to FNN-PINN on the high-frequency case 7) as compared with TSA-PINN-a model specifically engineered for high-frequency problems via learnable frequencies in sinusoidal activations. Furthermore, integrating SEA-PINN into TSA-PINN boosted performance by 42.49\%. These results underscore SEA-PINN as a lightweight plug-in module that enhances nonlinear representation power, promotes more robust and efficient convergence, and strengthens the overall reliability of physics-informed learning.

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

Higher-Order Token Interactions via Quantum Attention

arXiv:2606.11673v1 Announce Type: cross Abstract: Standard dot-product self-attention computes, in a single layer, only pairwise (order-2) interactions between tokens; representing a generic order-$k$ interaction is known to require either super-quadratic resources in one layer or composition across depth. We introduce Quantum Higher-Order Attention (QHA), a shallow, hardware-realizable quantum attention head that, via data re-uploading and an all-to-all non-Clifford entangler, synthesizes order-$k$ token interactions inside the circuit and exposes them through a local single-qubit read-out. We prove (i) an expressivity separation: any single standard self-attention layer with embedding dimension $m$, $H$ heads and $p$-bit precision satisfying $mHp=o(N/\log\log N)$ cannot represent the order-$k$ correlation family that one QHA head represents with circuit depth $O(\log k)$ ($O(k)$ two-qubit gates); and (ii) a trainability guarantee for its local-design instantiation: with a local read-out and $O(\log n)$ depth the gradient variance is $\Omega(1/\mathrm{poly}(n))$ (no barren plateau), which we confirm empirically – while being explicit that the more expressive all-to-all instantiation we benchmark is trained empirically and shows exponentially decaying gradients. Empirically, at a $6.5\times$ smaller parameter budget, QHA generalizes hidden-subset parity of every order $k\le6$ from disjoint inputs, whereas the larger classical attention head collapses past order~2; consistent with theory, the size of the advantage tracks the target's Fourier degree - largest for parity and shrinking when low-order structure is present. As an application, QHA serves as a compact high-order interaction detector across three domains - genetic epistasis, learning-parity-with-noise, and graph triangle detection - reaching the noise ceiling at the smallest parameter budget where field-standard linear methods fail.

10.
arXiv (quant-ph) 2026-06-19

Stalls and Spequlation: Pipelined Execution for Fault Tolerant Quantum Computation

arXiv:2606.19593v1 Announce Type: new Abstract: Fault-tolerant quantum computation requires the coordinated action of three distinct systems: classical control logic, quantum hardware, and classical error decoders. Current scheduling models treat logical operations as atomic, hiding the fact that these subsystems operate sequentially and spend significant time idle. We present a pipelined execution framework that decomposes each logical operation into its component stages i.e. Control, Execute, and Decode. Building on this, we discuss some speculation strategies that allow successor operations to begin processing before their predecessors have completed decoding. We evaluate our framework on several common benchmarks and show that pipelining with speculation reduces total pipeline steps by 20-40% compared to a no-speculation baseline. The most aggressive strategy consistently outperforms conservative alternatives, even though partial rollback is needed at times, because the per-rollback penalty is small relative to the parallelism gained. We further show that speculation facilitates load balancing by distributing work more evenly across the heterogeneous subsystems of a fault-tolerant quantum computer, converting idle time into useful computation while also saving on execution time.

11.
arXiv (math.PR) 2026-06-16

Higher-order spectral perturbation expansions II: Kernel matrices and manifold learning

arXiv:2606.16373v1 Announce Type: cross Abstract: We study spectral concentration bounds for kernel matrices as approximation of the corresponding kernel integral operator. Results are established under weak assumptions on the data setting and the reproducing kernel relying only on a Mercer condition and a local Weyl law. This allows us to deal with key features of kernel matrices, such as large multiplicities, large effective dimension, and heavy-tailed distributions. Our results apply to infinite dimensional principal component analysis, manifold learning, and Bayesian nonparametric statistics. We illustrate this via two prototypical examples: The heat kernel on the sphere and a wavelet prior from Bayesian nonparametrics.

12.
medRxiv (Medicine) 2026-06-18

Maternal and fetal HLA heterozygosity in preeclampsia: Insights from a large multi-ancestry pregnancy cohort

Preeclampsia (PE) is a leading cause of maternal and neonatal morbidity, with immune dysregulation at the maternal-fetal interface central to its pathogenesis. The highly polymorphic human leukocyte antigen (HLA) region mediates maternal immune tolerance of the semi-allogeneic fetus, yet the contribution of HLA diversity to PE risk remains poorly defined. Whether the HLA heterozygote advantage observed in other immune disorders is relevant to PE has not been systematically evaluated. Using data from the multi-ancestry TOPMed Boston-Colombia Collaborative for Adverse Pregnancy Outcomes (n = 12,790; 4,770 PE, 8,020 controls; 10,808 maternal, 1,982 fetal, including 1,848 pairs), we evaluated associations between heterozygosity across eight classical HLA loci and PE and four sub-phenotypes, adjusting for genetic ancestry. HLA heterozygosity was common across most loci (>80%). No individual maternal HLA locus was associated with overall PE; however, heterozygosity across class I loci showed a protective effect in preterm PE (OR=0.82, 95%CI:0.69-0.97), with a similar pattern for HLA-A heterozygosity (OR=0.78, 95%CI:0.64-0.96). In contrast, fetal heterozygosity at HLA-DQB1 was nominally associated with increased risk of PE (OR=1.36, 95%CI:1.03-1.79) and preterm PE (OR=1.73, 95%CI:1.13-2.73). No individual maternal or fetal HLA alleles were associated with PE. Maternal-fetal mismatch analysis demonstrated locus-specific associations with preterm PE, including increased risk with HLA-DQA1 mismatch and reduced risk with HLA-C mismatch. These findings highlight distinct maternal and fetal immunogenetic contributions to PE risk and underscore the importance of considering HLA diversity-rather than individual alleles alone-in studies of PE etiology.

13.
arXiv (CS.AI) 2026-06-12

Optimizing Appliance Scheduling for Solar Energy Management Using Metaheuristic Algorithms

arXiv:2606.13407v1 Announce Type: new Abstract: Renewable energy is essential for meeting future energy demands; however, solar energy generation, which occurs only during daylight hours often does not align with household consumption patterns. Appliances such as cookers, washing machines, and dryers are typically operated according to user preferred schedules rather than solar energy availability, creating a scheduling optimization problem. The objective is to determine optimal appliance start times to maximize renewable energy utilization while minimizing user inconvenience and adhering to system constraints. This paper presents a metaheuristic approach using Iterated Local Search (ILS) and Simulated Annealing (SA) to optimize appliance start times, while considering appliance operating durations, power consumption, inverter limit, battery state of charge constraints, and solar generation forecasts. Unlike most existing work, the scheduling is extended beyond a single day to accommodate unfinished tasks from previous days (spillover), ensuring operational continuity and enabling sequential operation across multiple days. Experimental results show that the sequential multi-day scheduling framework effectively manages system constraints while ensuring user convenience under exclusive solar generation. These findings also open opportunities for future research on multi-objective trade-offs between investment in equipment of various sizes, return on that investment, and user satisfaction.

14.
arXiv (CS.CL) 2026-06-17

Rift: A Conflict Signature for Deception in Language Models

作者:

A model that lies while knowing the truth is the central case ELK cannot handle with behavioral evaluation alone. We ask whether such deception leaves an internal signature distinguishing it from honest error. Our key move is a control for wrongness: we contrast a sleeper agent (knows the truth, lies on trigger) against a naive liar (fine-tuned to emit the same wrong answers with no honest training). Both produce identical wrong outputs; any difference is about knowledge conflict, not incorrectness. We find deceptive forward passes carry a conflict signature - 2.1-2.3x higher residual rank than naive-liar passes on the same wrong answer - strong enough to identify which of two responses is the lie with 100% accuracy and no labels, across GPT-2 small/medium (three seeds) and three instruct models. Across Qwen2.5-1.5B/7B and Phi-3-mini, instructed deception raises residual rank on every tested fact (18/18, 40/40, 34/34); on Phi-3, lies separate perfectly from both honest answers and hallucinations (AUC 1.0, Wilcoxon p~6e-11). The signature survives strategic self-constructed deception (model invents its own lie, AUC 1.0), active concealment attempts (AUC 1.0), and length-controlled replication (20/20, AUC 1.0, p~1e-6). Using basis-free relative representations, a probe trained on one model family detects deception in two other families zero-shot (mean AUC 0.933), surviving simultaneous architecture and format change (AUC 0.821), and transfers across five languages (AUC 1.000, length-controlled). The signature is read-only: detectable but not injectable (0/8 both directions). Honest limitations and six negative experiments are documented in full.

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

MIRAGE: Runtime Scheduling for Multi-Vector Image Retrieval with Hierarchical Decomposition

To effectively leverage user-specific data, retrieval augmented generation (RAG) is employed in multimodal large language model (MLLM) applications. However, conventional retrieval approaches often suffer from limited retrieval accuracy. Recent advances in multi-vector retrieval (MVR) improve accuracy by decomposing queries and matching against segmented images. They still suffer from sub-optimal accuracy and efficiency, overlooking alignment between the query and varying image objects and redundant fine-grained image segments. In this work, we present an efficient scheduling framework for image retrieval - MIRAGE. First, we introduce a novel hierarchical paradigm, employing multiple intermediate granularities for varying image objects to enhance alignment. Second, we minimize redundancy in retrieval by leveraging cross-hierarchy similarity consistency and hierarchy sparsity to minimize unnecessary matching computation. Furthermore, we configure parameters for each dataset automatically for practicality across diverse scenarios. Our empirical study shows that, MIRAGE not only achieves substantial accuracy improvements but also reduces computation by up to 3.5 times over the existing MVR system.

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

An Adaptive Data cleaning Framework for Noisy Label Detection

Deep neural networks (DNNs) excel in computer vision tasks given large annotated datasets. In real-world applications, however, labels are often corrupted by ambiguity, human error, or dynamic environments. Over-parameterized DNNs easily memorize these noisy labels during training, degrading model accuracy and generalization. Existing data-cleaning and sample-selection strategies often rely on manually specified thresholds, prior knowledge of the noise ratio, or a single metric (either learning dynamics or geometric structure), making them unstable in complex data regimes. This paper proposes a self-adaptive data-cleaning framework that integrates local, global, and learning dynamics cues for robust noisy-label detection. Samples are mapped into a unified low-dimensional feature space through a modular feature concatenation paradigm. We provide two instantiations: a 2D metric integrating class-adaptive KNN-based local disagreement with k-means-based global centroid distance, and a 3D multi-metric that additionally incorporates a z-normalized score. Unlike conventional 1D Gaussian Mixture Models applied to a single scalar metric, our framework performs multi-metric clustering on the feature space to adaptively partition samples into clean-dominant and noise-dominant components without requiring manual thresholds or noise priors. Experiments on CIFAR-10, MNIST, and ImageNet-100 with 5% to 40% symmetric label noise show high recall across settings, including near-perfect recall (>=98%) on ImageNet-100 at 40% noise. Subsequent training yields accuracy gains across evaluated settings, especially under severe corruption on ImageNet-100. These findings suggest that multi-metric integration provides a threshold-free, practical, and low-tuning strategy for noisy label detection.

17.
PLOS Medicine 2026-05-13

On the evolution of the company we keep: Implications for infectious disease modeling

by Joël Mossong Whom we meet shapes how infections spread. Where earlier focus of mathematical epidemiology was on incorporating age, more recent work has begun to reveal the importance of socioeconomic aspects for understanding and managing future epidemics. In this Perspective, Joël Mossong discusses the importance of understanding social contacts and how they have evolved for infectious disease modeling, and the need to factor in additional considerations such as ethic and socioeconomic backgrounds.

18.
PLOS Computational Biology 2026-06-15

Environmental “knees” and “wiggles” as strong stabilizers of species’ range limits set by interspecific competition

by Farshad Shirani, Benjamin G. Freeman Whether interspecific competition is a major contributing factor to setting species’ range limits has been debated for a long time. Theoretical studies have proposed that the interactions between interspecific competition and disruptive gene flow along an environmental gradient can halt range expansion of ecologically similar species where they meet. However, the stability of such range limits has not been well addressed. We use a deterministic mathematical model of adaptive range evolution over a continuous habitat to show that the range limits set by interspecific competition are unlikely to be evolutionarily stable if the environmental optima for fitness-related traits vary (almost) linearly in space. That is, in a linear environment without a dispersal barrier or a third (or more) species, the range borders formed between two competing species constantly move towards the weaker species. We demonstrate that environmental nonlinearities such as “knees” and “wiggles”—wherein an isolated sharp change or a step-like change occurs in the steepness of a trait optimum—can strongly stabilize competitively formed range limits. The stabilization mechanism relies on the contrast that such nonlinearities create in the level of disruptive gene flow to the peripheral population of each species, and succeeds when an additional process, such as Allee effects, prevents the establishment of an infinitesimal population in the presence of an abundant competitor. We show that the stability of the range limits at these nonlinearities is robust against moderate environmental disturbances. Whether strong disturbances such as rapid high-amplitude climate changes can destabilize such range limits depends on how the competitive dominance of the species changes across the nonlinearity. Therefore, our findings underscore the importance of assessing species’ competitive ability when predicting responses to climate change, and identify geographic regions where established range limits are likely to persist as well as regions where shifting limits may eventually stabilize.

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

Learning universal approximations for partial differential equations with Physics-Informed Broad Learning System

arXiv:2606.19754v1 Announce Type: new Abstract: Partial differential equations (PDEs) play a central role in modeling complex physical, biological, and engineering systems. While traditional numerical solvers are robust, they often incur prohibitive computational costs due to mesh dependencies, whereas recent Physics-Informed Neural Networks (PINNs) offer a mesh-free alternative but frequently suffer from slow convergence and optimization instability. To bridge this gap, this article proposes the Physics-Informed Broad Learning System (PIBLS), a novel backpropagation-free framework that reformulates PDE solving as a direct least-squares optimization. We improved an algorithm within this framework to handle nonlinear PDEs efficiently and provide a rigorous mathematical proof establishing the universal approximation property of PIBLS for these equations. Experiments on linear and nonlinear PDEs demonstrate that PIBLS is one to three orders of magnitude faster than conventional PINNs while achieving significantly higher solution accuracy. This framework provides a computationally efficient paradigm for scientific machine learning, offering a practical, high-speed alternative for real-time simulation and design optimization tasks.

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

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

arXiv:2602.20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction. Research has demonstrated that SMILES can be converted to molecular graphs $G = (V, E)$, with atoms as nodes $(V)$ and bonds as edges $(E)$. These molecular graphs can subsequently be used to train graph neural networks (GNN) models. Despite the recent surge in application of GNN (existing and novel architectures) for molecular property prediction, a rigorous benchmark is still lacking. We propose MolGraphBench, a comprehensive benchmark of four commonly used GNN models for molecular property prediction. Benchmarking results demonstrate graph convolutional network (GCN) and graph isomorphism networks (GIN) as the optimal GNN architectures for molecular graph regression tasks, based on absolute performance, training efficiency, transfer learning and prediction quality. The study also indicates the non-complementary nature of molecular fingerprints in the fusion (GNN-FP) framework. Furthermore, our GNN models achieved performance superior or comparable performance to current state-of-the-art GNN baselines across three datasets (GCN with RMSE of $0.518$ on B3DB, GIN-FP with RMSE of $1.022$ on FreeSolv and GIN with MAE of $63.783$ on RT datasets). Findings from this study indicate that type of GNN-layer, should be treated as a tunable hyperparameter rather than a fixed design choice to achieve superior performance.

21.
arXiv (CS.AI) 2026-06-15

Recovering Stranded Discrimination in Knowledge Tracing: Per-Item Bias Correction via Empirical-Bayes Shrinkage

arXiv:2606.14123v1 Announce Type: cross Abstract: Deployed knowledge-tracing models are typically frozen after training, yet systematic per-item logit bias arises, from limited per-item expressivity in backbone architectures and from post-deployment shifts in item properties, degrading prediction quality. Global post-hoc calibrators such as Platt scaling, temperature scaling, and isotonic regression improve probability estimates but leave discriminative ability, as measured by AUC, unchanged. This AUC invariance is a structural consequence of monotone score-only transforms; recovering the stranded discrimination requires conditioning on item identity. We propose SLC (State-space Logit Correction), which converts binary observations to Gaussian pseudo-observations via Laplace/IRLS, applies empirical-Bayes shrinkage through a Kalman smoother, and fits an offset-Platt link. The state-space formulation also yields a detectability bound that characterizes the Bernoulli information floor, explaining why temporal tracking provides no benefit at current data densities. Across four datasets, five backbones, and three seeds, SLC improves AUC on all four datasets and NLL on three, with the advantage concentrating on sparse items. Cross-domain controls suggest that the same phenomenon can arise beyond education when the deployed backbone leaves entity-level bias.

22.
bioRxiv (Bioinfo) 2026-06-14

Virtual phenotypic screening discovers novel scaffolds inhibiting the PI3K/mTOR pathway

Phenotypic drug discovery has yielded many first-in-class small-molecule drugs by discovering modulators of disease phenotypes in physiologically relevant cellular systems. However, high-content phenotypic assays lack the ultra-high-throughput scalability of target-based screens. Recent advances in virtual screening present an opportunity to address this bottleneck, but have been limited to simple phenotypes like viability, restricted to small repurposing libraries, or lack in-depth biological validation. Here, we present PhenoCompass, a multimodal co-embedding model that aligns compound structures and high-content phenotypic imaging to enable virtual phenotypic screening over billion-compound libraries. Following training on the Joint Undertaking in Morphology dataset with more than 100,000 Cell Painting compound profiles, retrospective validation with historical biochemical high-throughput screening data demonstrates that PhenoCompass ranks compounds according to their biochemical target engagement. Leveraging PhenoCompass, we performed a prospective screen of 3.8 billion Enamine REAL compounds for inhibitors of PI3K/mTOR pathway, a critical signaling cascade whose aberrant activation is a common tumor driver. This search identified 11 novel compounds with pathway-consistent Cell Painting readout and diverse scaffolds, a 54-fold enrichment over the training set. Orthogonal validation experiments using a FOXO3A reporter assay and direct kinase inhibition confirmed seven structurally novel inhibitors with distinct mechanisms of action. These results highlight the convergence of diverse molecular target profiles onto a shared morphological pathway signature and establish PhenoCompass as a robust framework for high-content phenotypic virtual screening.

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

Long-Context Modeling via GSS-Transformer Hybrid Architecture with Learnable Mixing

Modeling long-range dependencies remains a central challenge in natural language processing. Transformer architectures achieve strong performance via self-attention but scale quadratically ($O(N^2)$) with sequence length, while State Space Models (SSMs) scale linearly ($O(N)$) but suffer from a selective recall bottleneck, struggling to retrieve precise information from compressed states. This creates a fundamental tradeoff between efficiency and perplexity. To tackle these challenges, we propose the Parallel Hybrid Architecture (PHA), which runs Gated State Spaces (GSS), Grouped Query Attention (GQA), and Feed-Forward Networks (FFNs) as independent parallel branches fused by a learnable mixing mechanism. Instead of forcing SSMs to approximate attention or serializing the two paradigms, PHA allows each branch to specialize: GSS captures global context, while attention performs selective retrieval, with FFN providing complementary processing. On WikiText-103, PHA achieves 16.51 PPL at 125M parameters, outperforming Hedgehog (16.70) and H3-125M (23.70). Scaling to 180M parameters yields 16.42 PPL, which gives comparable results with the pure attention baseline while delivering 24\% higher throughput and up to 40\% lower memory usage at long contexts. On OpenWebText, our 125M model achieves 19.72 PPL, outperforming standard Transformers (20.60) and GSS hybrid baselines (19.80). These results demonstrate that separating sequence modeling paradigms into parallel specialists enables Transformer-level perplexity with substantially improved efficiency for long-context language modeling.

24.
arXiv (CS.AI) 2026-06-17

Riemann-Bench: A Benchmark for Moonshot Mathematics

arXiv:2604.06802v2 Announce Type: replace Abstract: Recent AI systems have achieved gold-medal-level performance on the International Mathematical Olympiad, demonstrating remarkable proficiency at competition-style problem solving. However, competition mathematics represents only a narrow slice of mathematical reasoning: problems are drawn from limited domains, require minimal advanced machinery, and can often reward insightful tricks over deep theoretical knowledge. We introduce Riemann-Bench, a private benchmark of expert-curated problems designed to evaluate AI systems on research-level mathematics that goes far beyond the olympiad frontier. Problems are authored by Ivy League mathematics professors, graduate students, and PhD-holding IMO medalists, and routinely took their authors weeks to solve independently. Each problem undergoes double-blind verification by two independent domain experts who must solve the problem from scratch, and yields a unique, closed-form solution assessed by programmatic verifiers. We evaluate frontier models as unconstrained research agents, with full access to coding tools, search, and open-ended reasoning, using an unbiased statistical estimator computed over 100 independent runs per problem. Our results reveal that all frontier models currently score below 10%, exposing a substantial gap between olympiad-level problem solving and genuine research-level mathematical reasoning. By keeping the benchmark fully private, we ensure that measured performance reflects authentic mathematical capability rather than memorization of training data.

25.
arXiv (quant-ph) 2026-06-12

SAT, MaxSAT, and SMT for QLDPC Distance Computation: A Large-Scale Empirical Study

arXiv:2606.12445v1 Announce Type: new Abstract: Exact distance computation for quantum LDPC (QLDPC) codes plays a central role in validating candidate fault-tolerant quantum-code constructions, yet the computational structure of this problem remains poorly understood. Despite substantial recent progress in QLDPC design, it remains unclear which algorithmic principles govern the practical scalability of exact distance computation and which classes of exact solvers are best suited to this task. To address these questions, we conduct a systematic study of SAT- and MaxSAT-based formulations for exact QLDPC distance computation across representative codes. We further compare these formulations against several established exact-distance approaches in order to better understand the algorithmic landscape of exact QLDPC distance computation. Our study challenges and refines several prevailing intuitions about exact QLDPC distance computation. First, despite the XOR-rich structure of QLDPC parity checks, practical scalability appears to be governed more by the handling of cardinality constraints and optimization bounds than by parity reasoning alone. Accordingly, XOR-aware reasoning does not provide a systematic advantage across our benchmark suite. Second, Brouwer-Zimmermann-style search, long regarded as the benchmark paradigm for exact distance computation in sparse classical codes, no longer maintains its traditional scalability advantage in the QLDPC setting. This finding challenges the expectation that techniques successful for sparse classical codes remain dominant for QLDPC codes. Third, substantial qualitative differences arise even among MaxSAT solvers themselves. Branch-and-bound MaxSAT significantly outperforms unsat-core-based MaxSAT on challenging benchmarks, demonstrating that solver architecture and optimization strategy play a decisive role in practical scalability.