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

MixSD: Mixed Contextual Self-Distillation for Knowledge Injection

Supervised fine-tuning (SFT) is widely used to inject new knowledge into language models, but it often degrades pretrained capabilities such as reasoning and general-domain performance. We argue this forgetting arises because fine-tuning targets from humans or external systems diverge from the model's autoregressive distribution, forcing the optimizer to imitate low-probability token sequences. To address this problem, we propose MixSD, a simple external-teacher-free method for distribution-aligned knowledge injection. Instead of training on fixed targets, MixSD constructs supervision dynamically by mixing tokens from two conditionals of the base model itself: an expert conditional that observes the injected fact in context, and a naive conditional that reflects the model's original prior. The resulting supervision sequences preserve the factual learning signal while remaining substantially closer to the base model's distribution. We evaluate MixSD on two synthetic corpora that we construct to study factual recall and arithmetic function acquisition in a controlled setting, together with established benchmarks for open-domain factual question answering and knowledge editing. Across multiple model scales and settings, MixSD consistently achieves a better memorization-retention trade-off compared to SFT and on-policy self distillation baselines, retaining up to 100% of the base model's held-out capability while maintaining near-perfect training accuracy, whereas standard SFT retains as little as 1%. We further show that MixSD produces substantially lower-NLL supervision targets under the base model and reduces harmful movement along Fisher-sensitive parameter directions. These results suggest that aligning supervision with the model's native generation distribution is a simple and effective principle for knowledge injection that mitigates catastrophic forgetting.

02.
arXiv (quant-ph) 2026-06-16

Boson Sampling as a Probe of Chaotic and Integrable Quantum Dynamics in a Photonic Chip

arXiv:2605.25398v2 Announce Type: replace Abstract: Quantum chaos plays a key role in understanding complex quantum dynamics, while integrated photonics offers unique advantages for quantum applications, including high-speed operation, scalability, and programmable unitary transformations. However, integrated photonic approaches to probing quantum chaos remain largely unexplored, owing to the absence of a clear connection between programmable photonic dynamics and established chaos diagnostics. In this work, we establish Fock-state boson sampling as a practical probe of quantum chaos by exploiting the sensitivity of multiphoton interference to the random-matrix properties of underlying single-particle unitary dynamics. More importantly, we design and fabricate a programmable quantum photonic chip to experimentally implement this framework, achieving the first integrated-photonic demonstration of quantum-chaos probes based on boson sampling. Experimental results show that the three complementary probes proposed in this work, namely the distance to Porter–Thomas statistics, Shannon entropy, and Out-of-Time-Ordered-Correlator-equivalent observables, exhibit close agreement with theoretical predictions and consistently distinguish chaotic and integrable dynamics. Our work provides a scalable route for investigating complex quantum dynamics on programmable photonic platforms while leveraging the intrinsic advantages of boson sampling through multiphoton interference and complex output statistics.

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

Adaptive Kernel Density Estimation with Pre-training

arXiv:2605.13092v2 Announce Type: replace-cross Abstract: Density estimation in high-dimensional settings is an important and challenging statistical problem.Traditional methods based on kernel smoothing are inefficient in high dimensions due to the difficulties in specifying appropriate location-adaptive kernels. In this work, we introduce pre-training, a key idea behind many cutting-edge AI technologies, to the context of non-parametric density estimation. By establishing a pre-trained neural network that can recommend an appropriate location-adaptive kernel for each sample point, efficient density estimation with adaptive kernels is achieved in high dimensions. A wide range of numerical experiments show that this strategy is highly effective for improving density-estimation accuracy, when the target distribution is close to the distribution family for pre-training. When the target distribution is substantially different from the pre-training distribution family, the benefit from the proposed pre-training strategy may be diluted, but can be reactivated by an additional fine-tuning procedure.

04.
arXiv (CS.CV) 2026-06-16

Towards Next-Generation Healthcare: A Survey of Medical Embodied AI for Perception, Decision-Making, and Action

Foundation models have demonstrated impressive performance in enhancing healthcare efficiency across a wide range of medical applications. Nevertheless, their limited ability to perceive, understand, and interact with the physical world significantly constrains their effectiveness in real-world clinical workflows, where safety-critical decision-making and physical execution are tightly coupled. Recently, embodied artificial intelligence (AI) has emerged as a promising physical-interactive paradigm for intelligent healthcare, enabling agents to operate in complex medical environments. As research in this area rapidly expands, understanding how intelligent agents function as integrated, end-to-end systems in clinical environments becomes increasingly critical. However, existing surveys on medical embodied AI largely emphasize individual aspects or functional components, lacking a unified system-level organization of the field. To support and consolidate recent advances, we systematically survey the core components of medical embodied AI, with a particular emphasis on the coordinated integration of perception, decision-making, and action. We further review representative medical applications and relevant datasets, and we analyze the major challenges encountered in real-world clinical practice. Finally, we discuss key directions for future research in this rapidly evolving field. The associated project can be found at https://github.com/VMVLab/Medical_Embodied_AI_Paper_List.

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

PEFT-MedSAM: Efficient Fine-Tuning of Medical Foundation Models for Explainable Skin Lesion Segmentation

Automated segmentation of skin lesions using deep learning models for dermoscopic images can be very helpful in finding melanomas earlier than they would normally be detected. However, most deep learning methods available do not perform well. The aim of this paper is to present a parameter-efficient fine-tuning method called PEFT-MedSAM for adapting the Medical Segment Anything Model (MedSAM) to automatically segment dermoscopic skin lesions. The PEFT-MedSAM method uses only the lightweight mask decoder for training the model while keeping the pre-trained image encoder and prompt encoder frozen. The experiments performed on the ISIC 2018 benchmark dataset shows that PEFT-MedSAM obtains a dice coefficient of .9411 and an intersection over union value of .8918 when compared to both a fully trained U-Net baseline (.8715 dice coefficient) and zero-shot MedSAM inference (.8997 dice coefficient). The external validation of the model using PH2 dataset shows .9467 dice coefficient with +/- .0310 standard deviation. Supportive evidence for these claims include a p-value less than .0001 for Wilcoxon signed rank tests comparing the two datasets and bootstrap-estimated 95% confidence intervals of [.9364,.9447] that represent the estimated range of possible values for the average dice coefficient obtained by repeating the test. To increase clinical trustworthiness, we used Grad-CAM explainability along with a pointing game based evaluation methodology to evaluate the CNN baseline model on the validation set. The results showed that we had an accuracy rate of 98.27% on the validation set of 519 images and confirmed that the model classified regions containing skin lesions.

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

Multi-Head Attention-Based Feature Extractor Integration with Soft Actor-Critic for Porosity Prediction and Process Parameter Optimization in Additive Manufacturing

arXiv:2606.20087v1 Announce Type: new Abstract: Additive manufacturing process optimization requires precise parameter control to minimize defects such as porosity. Traditional reinforcement learning (RL) approaches using discrete action spaces suffer from slow convergence and susceptibility to local optima, limiting their effectiveness for high-precision manufacturing tasks. This study addresses these limitations by employing a continuous action space combined with a novel architecture that integrates a multi-head attention mechanism with the Soft Actor-Critic (SAC) algorithm. The attention-based feature extractor enhances the agent's ability to capture subtle variations in low-dimensional input features, enabling more effective exploration-exploitation balance for navigating value spaces with local minima. We validate our approach on porosity prediction and process parameter optimization in laser powder bed fusion, demonstrating faster convergence and higher final reward values compared to standard RL methods including DQN, PPO, TD3, and vanilla SAC. The proposed methodology achieves a convergence value of 322.79 within 14 episodes, outperforming existing approaches while maintaining stability throughout training.

07.
medRxiv (Medicine) 2026-06-22

Use of the Pharmacy First service in England in the first 12 months: geographic variation and health system context

Objectives: The Pharmacy First (PF) service was introduced across England from 31 January 2024 to expand the clinical role of community pharmacies and improve access to primary care. This paper describes use of PF in its first 12 months, in terms of uptake, access routes, consultation outcomes, geographic variations, service costs and antimicrobial supply. Methods: A descriptive analysis of all PF consultations submitted for payment to NHS Business Services Authority in England between 31 January 2024 and 31 January 2025. Pharmacy-level consultation data were linked to national data on population, location and pharmacy characteristics. PF use was examined using population-standardised consultation rates and consultations per pharmacy. Results: During the first year of implementation, 2,205,731 PF consultations were recorded as delivered across 11,349 pharmacies, with payment of GBP123 million to pharmacies. Uptake increased steadily over time. Most consultations were for acute sore throat (33%) and uncomplicated urinary tract infection (27%), with corresponding antibiotics, phenoxymethylpenicillin and nitrofurantoin being the most supplied. Most people self-referred (74%) into the service, with 95% of consultations managed without onward referral. Substantial geographic variation was observed. Northern regions had higher use based on the eligible population. The South East and Midlands had higher activity per pharmacy. London showed a distinct pattern, with higher self-referral into the service, lower medication supply and higher referral to other healthcare services. Higher consultation volume was weakly associated with pharmacy characteristics, including opening hours, pharmacy type and retail setting, and local context, in terms of socio-economic and geographic factors. Conclusions: PF had immediate uptake and is operating primarily as a direct-access model for common acute conditions. Findings suggest that PF is contributing to improved access to care and may shift demand away from general practice. However, the service uptake appears to be shaped by geographic location, proximity to other healthcare services and pharmacy characteristics.

08.
arXiv (CS.CV) 2026-06-16

Redirecting the Flow: Image Customization through Attention Distribution Shift

Subject-driven image customization aims to generate images that not only follow textual instructions but also preserve the identity of a given reference subject. Existing approaches, including test-time fine-tuning, encoder-based methods, and token competition in shared attention spaces, suffer from limited efficiency, misalignment between extracted reference features and the generative process, and interference from irrelevant information. To address these limitations, we formulate the customization task as a distribution shift induced by incorporating reference images into text-to-image generation, and derive a Conditional Attention Distribution Shift formulation grounded in maximum entropy theory. Building on this formulation, we propose CustomShift, a dual-branch architecture based on Stable Diffusion 3. The Reference-Alignment Branch leverages self-attention between reference images and subject names to achieve layer-wise alignment with latent representations, while the Cross-Guidance Branch integrates textual and reference cues to guide generation. Experiments on the DreamBooth and Custom101 benchmarks demonstrate that our method consistently outperforms state-of-the-art approaches, achieving a better balance between semantic fidelity and subject consistency.

09.
arXiv (quant-ph) 2026-06-12

Approximability limits for bounded-degree max-LINSAT and implications for decoded quantum interferometry

arXiv:2606.13570v1 Announce Type: new Abstract: For general max-k-XORSAT with $k \geq 3$, no polynomial-time algorithm can do substantially better than random guessing on worst-case instances unless $\mathsf{P} = \mathsf{NP}$: approximating beyond the random-assignment value of $1/2$ is $\mathsf{NP}$-hard. The picture changes when each variable appears in at most $D$ constraints. In that bounded-degree setting, polynomial-time algorithms can provably beat the random baseline by an additive amount of order $1/\sqrt{D}$. For Boolean instances, this scaling is known to be optimal: the matching hardness result is due to Trevisan, while the corresponding algorithmic guarantee was established by Barak et al. Whether the same holds over general finite fields, and what it implies for quantum algorithms, has not been established. We make this connection explicit and extend the hardness to max-E$k$-LINSAT$(q,r)$ with bounded degree $D$ and over arbitrary finite fields $\mathbb{F}_q$, proving that it is $\mathsf{NP}$-hard to exceed $r/q + \mathcal{O}_{q,r}(1/\sqrt{D})$. These results provide the complexity-theoretic benchmark for the bounded-degree instances targeted by decoded quantum interferometry (DQI), QAOA, and classical heuristics. Any quantum advantage on bounded-degree instances is therefore confined to the constant prefactor. We further show that in the context of DQI and on $(k,D)$-regular instances, this prefactor is sensitive to the nature of the decoder: DQI with classical decoders faces an information-theoretic $1/\sqrt{D \log D}$ barrier that prevents it from matching the hardness scaling, while DQI with quantum decoders is compatible with the $1/\sqrt{D}$ scaling – identifying quantum decoding as the key ingredient for matching the complexity-theoretic scaling with DQI.

10.
arXiv (CS.CV) 2026-06-11

A2SG:Adaptive and Asymmetric Surrogate Gradients for Training Deep Spiking Neural Networks

Training deep spiking neural networks (SNNs) remains challenging due to sharp loss landscapes and temporal inconsistency caused by surrogate gradients. To address these challenges, we propose a unified framework: adaptive and asymmetric surrogate gradients A2SG. The adaptive gradients adjust an effective window for spatio-temporal adaptation, reducing spatial gradient variation and maintaining directional consistency of gradients over time. The asymmetric gradients reflect neuronal dynamics by assigning larger gradients to neurons with higher membrane potentials, and we prove that they yield lower variation than symmetric surrogates. Our analysis further establishes a direct connection between local gradient variation and the curvature of the loss landscape, providing a principled explanation for how A2SG promotes convergence to flatter minima and improves generalization. We conduct extensive experiments on diverse models, including CNN-based and Transformer-based SNNs, across various tasks such as image classification using both static and neuromorphic datasets, as well as segmentation. The results demonstrate that A2SG consistently improves accuracy and energy efficiency, establishing it as a general and reliable solution for training deep SNNs. Our code is available at https://github.com/KIST-NCL/A2SG.git.

11.
arXiv (CS.LG) 2026-06-18

Exponentially many initializations to avoid barren plateaus

arXiv:2606.18515v1 Announce Type: cross Abstract: Barren plateaus are stated as an average-case phenomenon: pick an ansatz, initialize it naively, and concentration follows. This has led to the common view that a potential cure for barren plateaus is simply to initialize the parameters more carefully. Here we show that the situation is subtler. We introduce a first-moment framework that gives a simple operator-level diagnostic for when an initialization may escape the fully concentrated barren-plateau fixed point, and for comparing the biases induced by different initialization strategies. Our framework recovers several known initialization schemes such as identity and Gaussian initialization, but also shows that barren-plateau avoidance is highly non-unique. Indeed, many shifted, biased, and non-symmetric parameter distributions can avoid concentration, and these choices need not be equivalent. In fact, our results show that one can generate exponentially many families of inequivalent initialization strategies. Then, our numerics indicate that different first-moment-distinct initializations can lead to different attained minima, suggesting that avoiding barren plateaus via smart initializations can trade the exponential concentration problem for the challenge of selecting the right trainable pocket amongst many options.

12.
arXiv (CS.LG) 2026-06-16

A Validated LBM Dataset and Pipeline for Surrogate Modeling of Turbulent 3D Obstructed Channel Flows

arXiv:2606.16765v1 Announce Type: new Abstract: Evaluating neural operators for 3D turbulent flow requires validated datasets with physical benchmarks. We present a reproducible pipeline generating training data for 3D channel flows around generated geometries at Re=1,000-10,000. Our lattice Boltzmann solver with cumulant collision operators is rigorously verified against experimental measurements (Strouhal number, drag coefficients, turbulent fluctuations) with comprehensive grid convergence studies at resolution 1024x512x512. Building upon an established framework, this validated pipeline enables standardized surrogate model comparison. We outline planned systematic evaluation of Fourier Neural Operator and U-Net variants on forecasting, super-resolution, and error correction tasks, using physics-informed metrics to assess turbulent energy cascade representation. Future work will compare computational efficiency between numerical solvers and neural surrogates, exploring practical application. We seek community feedback on our validation approach, planned benchmark methodology, and evaluation priorities for neural operators in turbulent flows.

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

Depth-Attention: Cross-Layer Value Mixing for Language Models

Self-attention selects information freely across the sequence, but across depth, Transformers merely add each layer's output to the residual stream, so later layers cannot selectively reuse earlier-layer representations. Recent cross-layer methods improve this flow but operate on hidden states outside attention, adding state beyond the key-value cache at inference–a cost that becomes increasingly salient as modern LLMs compress the cache with grouped-query and multi-head latent attention. We introduce Depth-Attention, which performs this selection inside the attention module itself: before a layer attends over the sequence, its query attends over the keys of earlier layers at the same token position and mixes their values into the value that self-attention then reads. Because Depth-Attention reuses the standard attention queries, keys, and value-cache slots, storing depth-mixed values in place of the original values, it adds no parameters and introduces no persistent inference state beyond the standard key-value cache–the same cache size as a vanilla decoder and less than hidden-state-based cross-layer methods. On Qwen3-style decoders at 1.5B and 3B parameters, Depth-Attention attains the lowest perplexity and the highest average downstream accuracy, improving over the vanilla Transformer by up to 2.3 accuracy points and surpassing strong cross-layer baselines in perplexity and average accuracy, while adding under 0.01% extra arithmetic FLOPs and no additional persistent inference state. The gains hold from 360M to 3B parameters and extend to looped Transformers.

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

(Non)-hyperuniformity of perturbed lattices

arXiv:2405.19881v3 Announce Type: replace Abstract: We ask whether a stationary lattice in dimension $d$ whose points are shifted by identically distributed but possibly dependent perturbations remains hyperuniform. When $d = 1$ or $2$, we show that it is the case when the perturbations have a finite $d$-moment, and that this condition is sharp. When $d \geq 3$, we construct arbitrarily small perturbations such that the resulting point process is not hyperuniform. As a side remark of independent interest, we exhibit hyperuniform processes with arbitrarily slow decay of their number variance.

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

"Is This Not Enough?": Asymmetries in Institutional Accountability and Collective Sensemaking in the Case of Canada's Algorithmic Visa Triage System

arXiv:2606.13071v1 Announce Type: cross Abstract: This paper examines how algorithmic accountability in Canada's visa system is articulated institutionally and experienced by applicants across borders. We analyzed Immigration, Refugees and Citizenship Canada (IRCC)'s Algorithmic Impact Assessment (AIA) for the temporary resident visa (TRV) triage system using the algorithmic decision-making adapted for the public sector (ADMAPS) framework and analyzed Reddit discussions among applicants using a mixed-methods approach. We show that while institutional artifacts emphasize transparency, procedural safeguards, and bounded impacts, applicants engage in collective sensemaking to interpret opaque decisions, often relying on peer knowledge amid uncertainty. We identify three asymmetries between how institutional accountability is structured and how people perceive the process: epistemic asymmetry in access to decision logic, jurisdictional asymmetry in exposure shaped by geopolitical positioning, and temporal–relational asymmetry in how waiting and uncertainty are experienced. We emphasize why it is important to shift attention from institutional design to the uneven distribution of experiences with public-sector algorithmic governance. Together, these contributions demonstrate how algorithmic governance systems in the context of transnational migration produce structured asymmetries not captured by institutional disclosure frameworks, and how extending ADMAPS can account for those uneven translations of accountability.

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

Sequential Kernel-based Conditional Independence Testing via Adaptive Betting

arXiv:2606.18993v1 Announce Type: cross Abstract: Testing conditional independence is fundamental yet intrinsically difficult: without additional assumptions, Type I error control is impossible in general. The "Model-X'' paradigm addresses this difficulty by assuming exact knowledge of a relevant conditional distribution. While small deviations from this assumption can sometimes be tolerated in classical one-shot testing, existing sequential conditional independence tests typically require the Model-X conditional to be known exactly, making them fragile when it must instead be estimated. We propose a new approach that is substantially more robust to such estimation error. Our method applies testing-by-betting to an adaptively optimized Kernel Conditional Independence statistic, together with a normalization scheme and a truncate-and-shift calibration strategy. These modifications greatly reduce Type I error inflation while preserving high power across high-dimensional synthetic benchmarks and real-world fairness tasks, outperforming existing sequential Model-X approaches. Code is available at https://github.com/he-zh/SKCI.

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

Predicting gestational age at birth in the context of preterm birth from multi-modal fetal MRI

arXiv:2606.20172v1 Announce Type: new Abstract: Preterm birth is associated with significant mortality and a risk for lifelong morbidity. The complex multifactorial aetiology hampers accurate prediction and thus optimal care. A pipeline consisting of bespoke machine learning methods for data imputation, feature selection, and regression models to predict gestational age (GA) at birth was developed and evaluated from comprehensive multi-modal morphological and functional fetal MRI data from 333 control cases and 93 preterm birth cases. The GA at birth predictions were classified into term and preterm categories and their accuracy, sensitivity, and specificity were reported. An ablation study was performed to further validate the design of the pipeline. Performance was evaluated using stratified 10-fold cross-validation. The pipeline achieves an R2 score of 0.13 and a mean absolute error of 2.74 weeks. It also achieves a 0.77 accuracy, 0.59 sensitivity, and 0.82 specificity across folds. The predominant features selected by the pipeline include cervical length and statistics derived from placental T2* values. The confluence of fast, motion-robust and multi-modal fetal MRI techniques and machine learning prediction allowed the prediction of the gestation at birth. This information is essential for any pregnancy. To the best of our knowledge, preterm birth had only been addressed as a classification problem in the literature. Therefore, this work provides a proof of concept. Future work will increase the cohort size to allow for finer stratification within the preterm birth cohort. Our code is available at https://github.com/dfajardorojas/ml-for-preterm-birth-.

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

UPLOTS: A Unified Pretrained Language Model for Constrained Time-series Generation

arXiv:2606.10466v2 Announce Type: replace-cross Abstract: In time-series generation, existing approaches typically handcraft ortrain a separate model for each dataset, which hinders their scalability and fails to leverage shared temporal structures across domains. To address this fragmentation, we propose UPLOTS, a Unified, Prompt-guided Language model framework fOr constrained Time-Series Generation across diverse domains. Instead of building task-specific models, UPLOTS leverages a single pre-trained transformer backbone guided by learned constraint prompts, enabling on-demand generation with precise pattern control. One key innovation is our dynamic multi-dataset loss re-weighting and prompt-to-pattern mapping, which allows UPLOTS to internalize diverse temporal structures during training and conditionally generate them at inference. We evaluate UPLOTS on four real-world benchmarks and multiple constraint settings, including peak-period, calendar, load-level, and volatility patterns. Additional held-out constraint-combination and downstream forecasting experiments further demonstrate that UPLOTS generalizes beyond the original peak-pattern setting and improves data augmentation under scarce real-data regimes. Our code and baselines are available at anonymous github repo: https://anonymous.4open.science/r/UPLOTS-6C36.

19.
arXiv (CS.AI) 2026-06-16

RecourseBench: A Modular Framework for Reproducible Algorithmic Recourse Evaluation

arXiv:2606.16113v1 Announce Type: new Abstract: Algorithmic recourse methods provide counterfactual explanations that inform individuals of the actions required to overturn an unfavorable model decision. Despite rapid methodological progress, principled comparison remains elusive; existing frameworks are often difficult to extend and lack both interoperability and systematic verification that integrated methods faithfully reproduce their originally reported results. We introduce RecourseBench, a unified evaluation framework built around three commitments namely, modularity, reproducibility, and interactivity. The framework decomposes the pipeline into five fully decoupled layers – Data, Preprocessing, Model, Recourse Method, and Evaluation – governed by abstract interfaces and a dynamic registry. To address the reproducibility gap in prior benchmarks, we introduce a four-tier classification system in which every integrated method is validated by an automated test suite against its originally reported results. We further provide an interactive web interface for flexible, configuration-driven comparison across methods, datasets, and model architectures. Our framework currently integrates 28 state-of-the-art recourse methods and, to our knowledge, constitutes the first recourse benchmark to explicitly enforce method-level reproducibility through automated, quantitative testing.

20.
arXiv (quant-ph) 2026-06-16

Complete entanglement detection using polynomial invariants

arXiv:2606.16712v1 Announce Type: new Abstract: Existing methods for deciding whether a bipartite quantum state is separable or entangled typically fall into one of two categories: they are either complete but require access to an explicit density matrix followed by numerical optimization, or they can be evaluated directly by measuring the quantum system but are incomplete, in the sense that they cannot detect all forms of entanglement. In this work, we overcome both limitations in a unified framework. First, we bypass numerical optimization by deriving separability criteria in the form of universal bounds on tensor powers of separable states. We prove that these bounds are complete: every entangled state violates them for sufficiently large tensor powers. Second, we explicitly construct a corresponding complete family of nonlinear entanglement witnesses, which can detect all forms of entanglement without requiring an explicit density matrix. The witnesses we construct are moreover basis-independent, in the sense that they are invariant under conjugation by local unitaries. Altogether, our results expand the toolbox for entanglement detection in arbitrary local dimensions in a manifestly invariant way.

21.
arXiv (CS.LG) 2026-06-12

Viral Proteins Reveal Geometry of Protein Language Models

arXiv:2606.12609v1 Announce Type: new Abstract: Protein language models are trained on highly imbalanced datasets, raising the question of how they represent underrepresented biological sequences. Using viral proteins as a case study across ESM model families, we identify a dominant nativeness axis in embedding space, aligned with masked reconstruction perplexity, that orders sequences from well-modeled cellular proteins through viral proteins to shuffled and random sequences. Scaling contracts this axis unevenly across viral families. Despite this, protein language model embeddings retain viral-specific signal: viral proteins remain linearly separable beyond zero-shot perplexity and shallow sequence features. Together, these results suggest that pLM representations are structured by a general notion of nativeness while preserving information specific to distinct biological groups.

22.
arXiv (CS.LG) 2026-06-17

Geometry-Preserving Encoder/Decoder in Latent Generative Models

arXiv:2501.09876v4 Announce Type: replace-cross Abstract: Generative modeling aims to generate new data samples that resemble a given dataset. When using diffusion models for this task, one of the main challenges is solving the problem in the input space, which tends to be very high-dimensional. To address this, recent approaches solve diffusion models in the latent space through an encoder that maps from the data space to a lower-dimensional latent space, improving training efficiency and achieving state-of-the-art results. The variational autoencoder (VAE) is the most commonly used encoder/decoder framework in this domain, known for its ability to learn latent representations and generate data samples. In this paper, we introduce a novel encoder/decoder framework with theoretical properties distinct from those of the VAE, specifically designed to preserve the geometric structure of the data distribution. We demonstrate the significant advantages of this geometry-preserving encoder in the training process of both the encoder and decoder. Additionally, we provide theoretical results proving convergence of the training process, including convergence guarantees for encoder training, and results showing faster convergence of decoder training when using the geometry-preserving encoder.

23.
arXiv (CS.AI) 2026-06-12

SciR: A Controllable Benchmark for Scientific Reasoning in LLMs

arXiv:2606.13020v1 Announce Type: new Abstract: Three paradigmatic forms of inference recur across scientific reasoning: deduction, induction, and causal abduction. Reliably evaluating LLMs on these in scientific settings is currently out of reach: scientific benchmarks built on human annotations are costly and lack mechanistic ground truth, while synthetic logical-reasoning benchmarks do not resemble real scientific documents. We introduce SciR, a benchmark that combines multi-paradigm reasoning with controllable scientific rendering, anchored on three paradigmatic scientific problems. Tasks are generated from formal objects (deduction tree, inductive rule hypothesis, causal graph) to guarantee verifiable answers, then rendered into multi-document scientific discourse via per-track domain-tuned genres. The construction lets us independently vary two difficulty axes: how hard it is to extract the key information needed for inference, and how hard the principled inference itself is. We test six models. Both axes hurt every model, and their effects compound. The rendering even hurts neurosymbolic pipelines, which hand inference to a verified solver. The two axes yield a per-model extraction-vs-inference profile: for instance, reasoning models like deepseek-r1 mostly surpass non-reasoning instruct models on the inference axis. To our knowledge, SciR is the first multi-paradigm scientific-reasoning benchmark with parametric control on both extraction and inference difficulty.

24.
arXiv (quant-ph) 2026-06-12

Positive Conserved Quantities in the Klein-Gordon Equation

Authors:

arXiv:2410.04666v3 Announce Type: replace Abstract: We introduce an embedding of the Klein-Gordon equation into a pair of coupled equations that are first-order in time. The existence of such an embedding is based on a positivity property exhibited by the Klein-Gordon equation. These coupled equations provide a more satisfactory reduction of the Klein-Gordon equation to first-order differential equations in time than the Schrodinger equation. Using this embedding, we show that the ``negative probabilities" associated with the Klein-Gordon equation do not need to be resolved by introducing matrices as Dirac did with his eponymous equation. For the case of the massive Klein-Gordon equation, the coupled equations are equivalent to a forward Schrodinger equation in time and a backward Schrodinger equation in time, respectively, corresponding to a particle and its antiparticle. We show that there are two positive integrals that are conserved (constant in time) in the Klein-Gordon equation and thus provide a concrete resolution of the historical puzzle regarding the previously supposed lack of a probabilistic interpretation for the field governed by the Klein-Gordon equation. A significant consequence is that the Schrodinger equation is given a relativistic formulation, which does not require creation and annihilation operators, i.e. quantum fields. Physically, this corresponds to a theory in which the positive and negative energy parts do not directly interact, hence there will be no annihilation events–for example, particle-antiparticle collisions which do not result in photon emission. Thus, one practical consequence of this relativistically consistent theory is a simple explanation for dark matter.

25.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.