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

Discovery under Hypothesis Redundancy: A Geometric Theory of Discovery Bottlenecks

arXiv:2606.14386v1 Announce Type: cross Abstract: Scientific discovery saturates when new hypotheses cease to provide independent information, even if the nominal hypothesis space remains large. We study hybrid discovery systems that combine structured local search with LLM-generated non-local proposals and pose the Search Compression Hypothesis: non-local exploration helps only when three geometric conditions co-occur: spectral compression, orthogonal escape from the explored span, and residual signal alignment with the target. We formalize these conditions, derive necessary conditions for hybrid advantage, and test the mechanism in controlled synthetic environments, large-scale A-share factor discovery, and symbolic-regression benchmarks; a public tabular operational sanity check tests the associated budget-allocation implication. Signal-planting and directed-versus-random experiments show that novelty alone is insufficient: random orthogonal jumps expand coverage but do not improve yield without predictive alignment. Across compression sweeps, real factor archives, and LLM-SRBench tasks, hybrid gains concentrate in weakly represented but target-bearing directions and vanish as the hypothesis space approaches full rank. The framework turns LLM-guided discovery from generic novelty search into a diagnostic procedure for deciding when directed non-local exploration is warranted.

03.
arXiv (CS.AI) 2026-06-12

Geometric and Quantum Kernel Methods for Predicting Skeletal Muscle Outcomes in chronic obstructive pulmonary disease

arXiv:2601.00921v3 Announce Type: replace-cross Abstract: Chronic obstructive pulmonary disease (COPD) affects hundreds of millions of people worldwide, and skeletal-muscle dysfunction is clinically important. Quantum machine learning is increasingly explored for biomedical prediction, but its value in small biomarker cohorts requires benchmarking against strong classical baselines. We analysed a cigarette-smoke COPD cohort of 213 animals with blood and bronchoalveolar-lavage biomarkers to predict tibialis anterior muscle weight, muscle quality, and force. We developed a kernel-geometric quantum hybrid method in which synthetic symmetric positive definite (SPD) references are mapped through a reproducing kernel Hilbert space, compressed using train-only random projection, normalised, and supplied to low-dimensional quantum regression circuits. We benchmarked this approach against classical ridge/kernel models, SPD relational representations, and quantum-kernel regression (QKR). All methods were evaluated using condition-stratified repeated cross-validation. The largest numerical improvement was observed for muscle weight, where the proposed method had the numerically lowest mean root mean squared error (RMSE), approximately 1.8% below the best classical comparator; paired fold-level testing did not establish statistically significant superiority after Holm adjustment, but the endpoint is biologically meaningful. The method also had the numerically lowest mean RMSE for muscle quality. For force, biomarker-only Ridge performed best, suggesting a more linear endpoint structure.

04.
arXiv (quant-ph) 2026-06-16

Synthesizing Arbitrary Non-Hermitian Hamiltonian with Stochastic Floquet Engineering

arXiv:2606.15664v1 Announce Type: new Abstract: The conventional Floquet engineering scheme synthesizes a given target Hamiltonian with a deterministic temporal periodic driving field. In this work, we introduce the stochastic Floquet engineering scheme that can synthesize an arbitrary non-Hermitian target Hamiltonian using a time-periodic driving field with noisy amplitude. Our method is rooted in the Hermitian dynamics taking noise as a valuable quantum resource with no need for loss or gain in prior. We apply our method to engineer a cavity Hamiltonian with dissipative coupling between Fock states, and to prepare a given quantum state from a generally arbitrary quantum state. The stochastic Floqut engineering also provides a way to generate non-unitary quantum gates, which take advantage in certain tasks compared to unitary quantum computing, without the need for ancillae or state-dependent updating.

05.
arXiv (CS.CL) 2026-06-16

PreLort: Prefix-Nested LoRA for Federated Fine-Tuning under Rank Heterogeneity

Federated fine-tuning of large language models using parameter-efficient methods such as LoRA enables privacy-preserving adaptation of foundation models. Heterogeneous hardware resources introduce challenges, as clients with different adapter ranks cannot be directly aggregated. While existing methods enable aggregation under heterogeneous ranks, they fail to control how information is distributed across rank dimensions, leading to suboptimal use of shared low-rank representations. Instead, we propose PreLort: a nested low-rank formulation for federated LoRA that organizes adapter dimensions into a prefix hierarchy. Our approach ensures that lower-rank dimensions encode task-relevant information, while higher-rank dimensions capture additional capacity. Building on this, we introduce (i) a segment-wise aggregation rule that averages only over clients contributing to each rank segment, avoiding dilution from zero-padded lower-rank clients, and (ii) a prefix-nested training strategy that optimizes each adapter under multiple rank truncations, encouraging useful signal to concentrate in low-rank prefix dimensions. Together, these components encourage a consistent low-rank prefix capturing the most task-relevant information, while higher-rank dimensions learn additional capacity. This allows low-rank clients to benefit from richer information contributed by higher-rank clients, as prefix dimensions are consistently learned and aggregated. Experiments demonstrate that our method consistently outperforms prior heterogeneous federated LoRA methods in accuracy and ROUGE-L, while achieving lower or comparable perplexity across multiple base models.

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

SOMA-SQL: Resolving Multi-Source Ambiguity in NL-to-SQL via Synthetic Log and Execution Probing

Natural language interfaces to databases aim to translate user questions into executable SQL, yet remain brittle in real-world settings where questions are underspecified and schemas are large and ambiguous. Ambiguity across user questions, database schemas, and model interpretations are central failure modes in NL2SQL, leading to misaligned intent, incorrect schema grounding, and erroneous SQL generation. Existing approaches rely on human clarification or treat ambiguity as a schema representation problem, but these do not scale nor resolve ambiguity autonomously. We propose SOMA-SQL to automatically resolve ambiguity via targeted synthetic query log and ambiguity-driven probing. SOMA-SQL constructs synthetic query log to ground schema interpretation and guide candidate SQL generation; it then executes targeted probing queries, driven by a structured ambiguity taxonomy and candidate disagreements, to produce disambiguation evidence for final SQL selection and repair. This active approach to ambiguity discovery and resolution generalizes across unseen schemas and query distributions without human-in-the-loop. Experiments on six public benchmarks demonstrate that SOMA-SQL improves execution accuracy by 13.0% on average over state-of-the-art baselines, with gains of up to 16.7% on ambiguous questions.

07.
bioRxiv (Bioinfo) 2026-06-22

When Less Is Not More: DICEPro Mitigates the Impact of Incomplete Reference Matrices on Cellular Frequency Deconvolution.

Cellular deconvolution aims to estimate the frequencies of different cell populations from gene expression measurements in a biological sample. Supervised approaches, such as CIBERSORTx and DISSECT, critically depend on the reference signature matrix, which encodes the gene expression profiles of cell-types based on prior knowledge. Despite numerous deconvolution methods, the impact of missing cell populations in the reference matrix remains understudied. Here, we evaluate the robustness of state-of-the-art deconvolution approaches using simulations based on real dataset examples combined with statistical modeling, validated against published data, and multiple real benchmark datasets. Results show that deconvolution performance remains stable when the reference matrix includes most cell-types, but declines sharply as the matrix becomes incomplete, especially for abundant cell populations. To address the limitations of incomplete reference matrices, we introduce DICEPro, an optimization-based framework designed to enhance existing deconvolution methods. By systematically adjusting the reference signatures, DICEPro better accounts for missing or underrepresented cell populations, leading to improved precision and robustness. We show that DICEPro consistently boosts deconvolution performance across both simulated datasets, derived from real data examples, and multiple real biological datasets, offering a practical solution when standard methods are hindered by incomplete references.

08.
arXiv (CS.CV) 2026-06-24

Bengal-HP_RU: A Dataset of Bengal People For Head Pose Estimation

Existing head pose datasets predominantly feature subjects of Western or East Asian origin, leaving South Asian populations, particularly Bengali individuals, largely underrepresented. We introduce Bengal-HP_RU, the first publicly available head pose dataset centred on Bengali subjects, comprising 12,894 labelled head images annotated with continuous yaw, pitch, and roll values. Images were collected from Wikimedia Commons under free licences and processed through an automated pipeline followed by manual label correction. The dataset is partitioned by Wikimedia uploader identity to prevent data contamination, yielding 10,494 training and 2,400 test images across 296 unique uploaders. Bengal-HP_RU exhibits substantial diversity in subject age, gender, occlusion, illumination, and background, reflecting realistic in-the-wild conditions. The dataset is publicly available at https://doi.org/10.17632/xbw9kr37jb.2.

09.
medRxiv (Medicine) 2026-06-17

Accounting for Human Movement to Improve Exposure-Health Models

Background. Current exposure-health models rely on averaged, residential-based environmental exposures, failing to account for human movement. This aggregation can lead to exposure misclassification and biased exposure-response estimates, potentially distorting our understanding of the true health effects of environmental conditions. We developed exposure disaggregation regression models that explicitly account for human movement when linking environmental exposures to health outcomes. Methods. By weighting pixel-level exposures according to distance from home as a simple proxy for human movement, our model linked disaggregated environmental exposures to individual-level health outcomes. Weights were either fixed a priori or derived from a latent distance-decay power parameter learned from the data. We additionally evaluated model performance under a nonlinear exposure-response relationship. Model performance was assessed across multiple sample sizes (N = 1,114; 50,000; and 100,000). A simulation study examined parameter recovery using bias, empirical standard error (EmpSE), and credible interval coverage. As a case study, Demographic and Health Surveys (DHS) data from Albania were used to link acute respiratory infection (ARI) outcomes among children under five to pixel-level NDVI within a 3 km buffer around DHS cluster centroids, and the proposed models were applied to these data. Results. Across all models (fixed-weight, learned-weight, and restricted cubic spline models), parameter recovery improved with increasing sample size. At N = 1,114, estimates were biased and imprecise, with incorrect effect direction for exposure-response parameters (e.g., learned-weight {beta}1 bias = - 0.79; EmpSE = 2.61; coverage = 0.88). In contrast, the models accurately recovered parameters at larger sample sizes, including the latent distance-decay parameter (bias = - 0.02; EmpSE = 0.15; coverage = 0.95 at N = 100,000), demonstrating their ability to reliably learn movement-based exposure weights when sufficient data were available. Conclusion. Instead of relying on arbitrarily-sized buffers, this statistical framework provides a novel method for studying environmental exposure-health relationships whilst accounting for human movement. With sufficiently large sample sizes, it can accurately estimate the influence of disaggregated environmental exposures on individual-level health and help address exposure misclassification arising from residential-only metrics. This methodological framework remains scalable, interpretable, and adaptable to other exposures and outcomes, offering a foundation for future work that integrates richer mobility-informed exposure-health research.

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

FP8 is All You Need (Part 1): Debunking Hardware FP64 as the HPC Holy Grail (June 13th version)

arXiv:2606.06510v2 Announce Type: replace-cross Abstract: Conventional HPC holds that native hardware FP64 is the irreducible foundation of scientific computing. On AI-optimized GPUs of the NVIDIA B300 generation and beyond, native FP64 throughput has collapsed to ~1.3 TFLOPS even as FP8 tensor throughput has grown to multiple PFLOPS. We argue something stronger than that this is survivable: the FP8 tensor-core matrix-multiply is the sole computational primitive on which double-precision scientific computing needs to be built. Every canonical kernel – dense and sparse linear algebra, spectral transforms, stencils – and every application composing them reduces, via the Chinese Remainder Theorem-based Ozaki Scheme II, to sequences of FP8 matrix operations; the only non-FP8 arithmetic is a bounded, fixed-width integer accumulation at reconstruction. Native FP64 is thereby demoted from a hardware requirement to a derived accuracy guarantee obtained by composition over the FP8 primitive. We organize the claim as a five-layer hierarchy – the FP8 op, Ozaki II, the basic kernels or Berkeley "dwarfs", composite solvers, and full applications – and, because the dwarf taxonomy already spans scientific computing, establish it by exhibiting the reduction for every dwarf rather than a sample. The claim is falsifiable, and we build the instrument that tests it: a Tensor-Memory Equilibrium (TME) model extending the Roofline with emulation parameters (alpha, beta, gamma). We identify register-level fusion as the mechanism that keeps emulation memory-bound, project recovered FP64 performance across B300 and Rubin against an H100 baseline, and close the kernel coverage with a companion FFT analysis and compensated reductions. The model could have returned a negative verdict; instead it passes across the dwarfs and their compositions. This is the analytical half of a two-part program, with a follow-on implementation to validate the thesis on real silicon.

11.
arXiv (CS.CV) 2026-06-25

NeuroShield: A Device-Agnostic Foundation Model for EEG Authentication

A central challenge in EEG authentication is that models are typically tied to the acquisition settings in which they are trained. In particular, variations in headset hardware, channel layout, and signal duration create heterogeneous recordings that existing models are not designed to handle, causing each new headset or dataset to be treated as a separate model-development problem. This fragmentation limits multi-dataset learning, hinders knowledge transfer, and reduces model reusability. To address this limitation, we present NeuroShield, a reusable foundation model for EEG authentication that learns identity-discriminative embeddings from variable-channel and variable-length EEG recordings through a dual-stage transformer architecture. We pretrain NeuroShield on three public EEG datasets comprising 15{,}762 subjects and 28{,}116 sessions, and evaluate transfer on two unseen downstream datasets. Our evaluations show that, after fine-tuning, NeuroShield reduces equal error rate by 0.44–8.06 percentage points relative to the state of the art. NeuroShield further generalizes to segments longer than those seen during training and operates across channel layouts not encountered during pretraining. These results establish NeuroShield as a reusable and adaptable EEG identity encoder across heterogeneous recording settings. We release NeuroShield as open source to support reproducibility and community adoption.

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

From Awareness to Adherence: Bridging the Context Gap in Spoken Dialogue Systems via Context-Aware Decoding

Despite the success of end-to-end (E2E) spoken dialogue systems, maintaining strict context adherence in multi-round conversations remains a challenge. While prior works attribute these failures to models forgetting dialogue history, we highlight an equally critical but overlooked bottleneck: a gap between latent context awareness and active adherence. Although models internally recognize relevant past utterances, strong parametric priors often overshadow these signals during decoding. To bridge this gap, we propose an audio-adapted Context-Aware Decoding (CAD) approach. By leveraging internal attention mechanisms to isolate key historical rounds, our approach contrasts output distributions with and without this key context during inference, directly amplifying multimodal contextual signals. Evaluations on the Audio MultiChallenge benchmark demonstrate significant improvements in Semantic Memory and Self Coherence subtasks, successfully enforcing strict, context-faithful adherence.

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

Encoder Winners Do Not Reliably Transfer Across VLA Backbone Scale: A Frozen-Backbone Grafting Diagnostic

Vision-language-action (VLA) policies typically inherit their vision encoder from upstream VLM releases, but it is unclear whether an encoder choice validated on a small VLA transfers to a larger backbone. We introduce a frozen-backbone grafting diagnostic: the vision tower of a released VLA is replaced by a candidate encoder under a fixed protocol (adaptive average pooling, LayerNorm, and a single trainable linear projector), with the language model and action expert frozen. Across four encoders, two LIBERO suites, two backbones (SmolVLA-450M and $\pi_{0.5}$-3.3B), and two-to-three seeds per cell (40 main grafting runs plus native, LoRA, pooling, and zero-/shuffled-image controls, all scored by offline action MSE), the small-backbone winner does not reliably select the large-backbone top tier: SigLIP is best on SmolVLA across both suites, while on $\pi_{0.5}$ DINOv2-small leads the spatial suite and the object suite is a seed-sensitive near-tie band; three of the four backbone-suite comparisons (and 11 of 12 seed-level cells) support backbone-dependent rankings. The grafting wrapper is itself non-neutral with opposite sign across backbones (+45-56% MSE on the SmolVLA native tower, -50-52% on $\pi_{0.5}$), so all conclusions are conditional on the fixed grafting protocol. We position frozen grafting as a cheap target-backbone diagnostic to run before committing to an encoder at scale, not as a closed-loop deployment claim.

14.
arXiv (CS.AI) 2026-06-15

Where's the Plan? Locating Latent Planning in Language Models with Lightweight Mechanistic Interventions

arXiv:2605.07984v2 Announce Type: replace-cross Abstract: We study planning site formation in language models – where internal representations of structurally-constrained future tokens form during the forward pass, and whether they causally drive generation. Using rhyming-couplet completion as a clean test of forward-looking constraint, we apply two lightweight methods (linear probing and activation patching) across Qwen3, Gemma-3, and Llama-3 at more than ten scales. Probing shows that future-rhyme information is linearly decodable at the line boundary, with signal that strengthens with scale in all three families. Activation patching reveals that only Gemma-3-27B causally relies on this encoding, exhibiting a handoff in which the causal driver migrates from the rhyme word to the line boundary around layer 30. Every other model we test conditions on the rhyme word throughout generation, with near-zero causal effect at the line boundary despite strong probe signal. We localize the Gemma-3-27B handoff to five attention heads through two-stage path patching that recover ~90% of the rhyme-routing capacity at the newline.

15.
arXiv (CS.CL) 2026-06-19

From Texts to Scores: Tracing the Emergence of Essay Quality Representations in Large Language Models

Recent advances in Large Language Models (LLMs) have substantially transformed Automated Essay Scoring (AES), yet the internal mechanisms underlying LLM-based scoring remain poorly understood. In this work, we systematically analyze the hidden representations of eight LLMs across two English essay datasets (ASAP++, CSEE) and one Portuguese dataset (ENEM). Using linear probing, cross-prompt generalization, dimensionality reduction, and neuron-level analyses, we find consistent evidence that essay quality information is encoded in a linearly accessible form within LLM representations. These representations emerge progressively across layers, remain robust across prompting strategies, and partially transfer across essay prompts despite differences in scoring rubrics. In addition, nonlinear probes provide only marginal and inconsistent improvements over linear probes, suggesting that most essay quality information is already linearly decodable. We further identify individual ``essay scoring neurons'' whose activations strongly correlate with essay scores and whose behavior is sensitive to targeted intervention. Moreover, the layer-wise distribution of these neurons systematically shifts with essay length, with longer essays relying more heavily on deeper layers. Overall, our findings provide evidence that LLMs encode structured representations related to essay quality and offer new insights into the interpretability of LLM-based AES systems.

16.
arXiv (quant-ph) 2026-06-24

Efficient Graph State Purification with Factorized Graph-Preserving Operations across Local Clifford Orbits

arXiv:2606.23809v1 Announce Type: new Abstract: Graph states form a broad class of multipartite entangled states underlying measurement-based quantum computation, quantum networks, and stabilizer codes. However, systematic entanglement distillation for arbitrary graph states remains challenging because the circuit design space grows rapidly with the number of parties. We introduce a group of Clifford operations that we call "factorized graph-preserving". It enables us to efficiently enumerate and optimize graph-state purification circuits at finite size for realistic noisy hardware. These operations map products of graph-basis states to products of graph-basis states, so their action can be represented as permutations of graph-basis labels. Moreover, this useful gate set admits a compact factorized description determined by simple graph-theoretic features. This structure also allows, after some initial cached precomputation, drastically lower computational complexity for simulating a gate. We further organize these operations over local-complementation (LC) orbits using minimum-edge representatives (MERs), which let us design purification circuits that apply to all locally equivalent graph states (up to a basis change). Using this framework, we optimize noisy finite-size multipartite distillation circuits for several graph-state families. Numerical results show that the resulting graph-preserving circuits can outperform standard recurrence-based purification protocols under realistic gate and measurement noise. Our results establish LC-orbit structure and factorized graph-preserving operations as practical tools for scalable, topology-aware and hardware-constrained graph-state distillation protocol design. Our work can also be interpreted as a graph-based heuristic for finding transversal gates.

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

Multimodal Ordinal Modeling of Alzheimer's Disease Severity Using Structural MRI and Clinical Data

arXiv:2606.11794v1 Announce Type: cross Abstract: Neurodegenerative diseases such as Alzheimer's disease (AD) require accurate and scalable tools for assessing disease severity, yet current clinical staging remains time-intensive and prone to variability. We propose an attention-enhanced multimodal machine learning framework with ordinal regression for automated and interpretable AD severity staging. The framework integrates T1-weighted MRI with demographic and genetic variables and compares unimodal and multimodal architectures using ordinal and non-ordinal prediction heads. Models were trained and validated using cohort-stratified splits derived from the ADNI, AIBL, and NIFD datasets. A strictly held-out test set was constructed using subjects excluded from all training, validation, preprocessing, and hyperparameter tuning procedures, with subject-level splitting employed throughout to prevent data leakage. Among unimodal approaches, the T1-weighted MRI model achieved slightly higher adjacent-stage accuracy (0.963) and agreement with clinical staging (QWK 0.444) than the tabular model (QWK 0.433). Integrating imaging, demographic, and genetic information improved overall performance. The multimodal non-ordinal baseline achieved the lowest prediction error (MAE 0.340), whereas the ordinal multimodal model achieved the highest adjacent-stage accuracy (0.970) and strongest agreement with clinical staging (QWK 0.549). These findings indicate that ordinal formulations better capture the ordered structure of the CDR scale and yield predictions more consistent with clinical staging. Explainability analyses using Grad CAM++ and SHAP demonstrated anatomically and clinically plausible model behavior, supporting transparent decision-making. Overall, attention-based multimodal learning with ordinal regression represents a robust, interpretable, and scalable approach for automated AD severity staging and AI-assisted clinical decision support.

18.
arXiv (CS.AI) 2026-06-17

An Evaluation of Data Leakage Risks in Tool-Using LLM Agents in Realistic Scenarios

arXiv:2606.17114v1 Announce Type: cross Abstract: AI agents are increasingly being adopted in enterprise and personal settings with access to emails, databases, documents, and other tools where they can read, update, and disseminate sensitive information. Much of prior research on data leakage risks in agents has focused on adversarial data exfiltration through prompt injections and jailbreaks. However, sensitive information may also be exposed during non-adversarial use, creating leakage risks even when users issue benign requests. We report a joint evaluation by the Singapore AI Safety Institute and the Korea AI Safety Institute examining agent data leakage in 12 realistic, non-adversarial tasks spanning customer support, DevOps, web automation, and enterprise and personal productivity. The evaluation covers five risk types: lack of data awareness, audience awareness, policy compliance, data minimization, and access-boundary awareness. Both institutes tested a common set of scenarios mirroring real-world deployments using independent testing environments and task-specific LLM-judge rubrics. Across the three tested agents, none achieved fully correct and fully safe execution across all scenarios. Successful task completion often coincided with data-handling failures such as accessing unnecessary information or disclosing information to inappropriate recipients, indicating that capability and data-handling safety should be evaluated separately. Qualitative review also revealed claim-action mismatches, simulation-aware behavior, user-simulator role reversal, and interpretation gaps in automated judging. Overall, the results indicate that operational data leakage is a first-order agent-safety concern distinct from adversarial exfiltration and provide a methodology for future evaluations of agent data-handling safety.

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

BitNet Text Embeddings

LLM-based text embedders have substantially improved retrieval and semantic representation quality, but their deployment remains costly: large backbone models slow down embedding inference, while high-dimensional full-precision embeddings impose substantial storage and bandwidth overhead on large-scale indexes. In this paper, we present BITEMBED, an extreme low-bit framework for LLM-based text embedding that jointly targets encoding efficiency and vector storage. BITEMBED converts pretrained LLM backbones into BitNet-style embedding encoders with ternary weights, quantized activations, and lightweight normalization refinement. The converted model is adapted to representation learning through continual contrastive pre-training, followed by supervised contrastive fine-tuning with both similarity-distribution distillation and attention-relation distillation from a full-precision teacher. Beyond quantizing the backbone, BITEMBED further trains output embeddings to support multiple storage precisions meeting different storage needs in various scenarios. Experiments on MMTEB (eng, v2) with Qwen3-0.6B and Gemma3-270M show that BITEMBED is largely comparable to full precision teacher embedders. Moreover, BITEMBED flexibly obtains text embeddings of various precisions, achieving a trade-off between performance and storage cost.

20.
Nature Biotechnology 2026-06-23

Efficient generation of epitope-targeted antibodies with Germinal

Obtaining antibodies to specific protein targets is a widely important yet experimentally laborious process. Meanwhile, computational methods for antibody design have been limited by low success rates that require resource-intensive screening. Here we introduce Germinal, a broadly enabling generative pipeline that designs antibodies against specific epitopes with nanomolar binding affinities while requiring only low-n experimental testing. Our method co-optimizes antibody structure and sequence by integrating a structure predictor with an antibody-specific protein language model to perform de novo design of functional complementarity-determining regions onto a user-specified structural framework. When tested against four diverse protein targets, Germinal designed functional antibodies across all targets and binder formats, testing only 43–101 designs for each antigen. Validated designs also exhibited robust expression in mammalian cells and high sequence and structural novelty. We provide open-source code and full computational and experimental protocols to facilitate wide adoption. Germinal achieves epitope-targeted, de novo complementarity-determining region design with high experimental success rates.

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

Traditional machine learning vs. deep learning from dynamic graph representations of proteins' 3D folds in the task of protein structure classification

arXiv:2605.29228v2 Announce Type: replace Abstract: Protein structure classification (PSC) uses supervised learning to predict a protein's CATH/SCOP(e) class from the protein's sequence or 3D structural feature(s). We already modeled 3D structures as (static) protein structure networks (PSNs), demonstrating the competitiveness of PSN-based features to sequence or direct (i.e. non-network) 3D structural features in the PSC task. More recently, we demonstrated the power of features extracted from dynamic PSNs over features extracted from static PSNs (and thus by transitivity over sequence and direct 3D structural features) in the same task. That dynamic PSN approach used traditional machine learning (ML), combining manual (pre-engineered) features with an off-the-shelf classifier. Here, we evaluate whether automatic deep learning (DL) from the dynamic PSNs yields improvements. Our evaluation on 72 datasets spanning ~44,000 CATH- or SCOPe-labeled dynamic PSNs reveals that in terms of PSC accuracy, traditional ML and DL are (close to) tied for a large majority of the datasets, while DL is on average 10+ times slower. We are the first to evaluate traditional ML vs. DL in the dynamic PSN-based PSC task.

22.
arXiv (quant-ph) 2026-06-24

Monitoring Beam Splitter Entanglement using Quantumness

arXiv:2606.24242v1 Announce Type: new Abstract: We report on an experiment in which two independent squeezed vacuum states get entangled by mixing them with a balanced beam splitter. We follow standard practice and use an inseparability criterion to quantify their entanglement. However, this only allows us to witness the entanglement, but not to determine the deleterious effects of experimental imperfections due to the beam splitter mixing and the associated mode-mismatch and detection imperfections. We therefore introduce an alternative framework suitable for continuous variable systems using the states' quantumness, $\Xi$. We show that, under ideal circumstances, $\Xi$ is a conserved quantity under beam mixing. This allows us to benchmark the experiment's performance by comparing the states' quantumness $\Xi$ after the beam splitter mixing with $\Xi$ before. Such a comparison is not possible with entanglement witnesses, as the input states are unentangled. This highlights the main strength of our approach: its ability to generally quantify the quantumness of multi-mode continuous variable states and use this to probe different stages in an experiment.

23.
arXiv (CS.LG) 2026-06-11

On Regret Bounds of Thompson Sampling for Bayesian Optimization

arXiv:2603.09276v2 Announce Type: replace-cross Abstract: We study a widely used Bayesian optimization method, Gaussian process Thompson sampling (GP-TS), under the assumption that the objective function is a sample path from a GP. Compared with the GP upper confidence bound (GP-UCB) with established high-probability and expected regret bounds, most analyses of GP-TS have been limited to expected regret. Moreover, whether the recent analyses of GP-UCB for the lenient regret and the improved cumulative regret upper bound can be applied to GP-TS remains unclear. To fill these gaps, this paper shows several regret bounds: (i) a regret lower bound for GP-TS, which implies that GP-TS suffers from a polynomial dependence on $1/\delta$ with probability $\delta$, (ii) an upper bound of the second moment of cumulative regret, which directly suggests an improved regret upper bound on $\delta$, (iii) expected lenient regret upper bounds, and (iv) an improved cumulative regret upper bound on the time horizon $T$. Along the way, we provide several useful lemmas, including a relaxation of the necessary condition from recent analysis to obtain improved regret upper bounds on $T$.

24.
bioRxiv (Bioinfo) 2026-06-23

biomeStat: Using Agentic AI for Scalable Genomic Epidemiology Demonstrated Through End-to-End Analysis of 1,000 Asian Dengue Virus Genomes

Genomic epidemiology workflows typically require expert curation of multiple specialized tools, extensive manual parameter tuning, and access to heterogeneous compute infrastructure. While standard generative AI models often hallucinate in complex biological domains, we introduce biomeStat: an autonomous AI agent that functions as a strict deterministic orchestrator. By automatically writing code to execute established bioinformatics tools in sandboxed environments, biomeStat dynamically provisions compute resources (CPU and GPU) and guarantees reproducibility, making it immediately useful for scientists without requiring command-line expertise. To demonstrate the platform, we performed a fully autonomous genomic epidemiology and structural analysis of 1,000 Dengue virus (DENV) genomes sampled from 16 Asian countries between 2000 and 2025. The agent seamlessly orchestrated phylogenetic reconstruction (IQ-TREE, TreeTime), Bayesian phylodynamics (BEAST2 via NVIDIA H200 GPU), selection pressure analysis (HyPhy), and structural mapping (PyMOL). The analysis was completed in under 24 hours of wall-clock time, revealing endemic stability (R_e ~1.0) and identifying 1,869 candidate immune escape sites structurally colocalized with B-cell and T-cell epitopes. Furthermore, the agent validated 176 highly conserved drug target residues across the viral replication complex, confirming that resistance-associated positions for emerging antivirals JNJ-1802 and NITD-688 remain absolutely conserved across all four serotypes. By bridging the gap between natural language intent and deterministic computational execution, biomeStat reduces weeks of expert effort into a single-session analysis with full methodological transparency.

25.
arXiv (quant-ph) 2026-06-19

Unleashing Emergent Fermions with Rydberg Atom Simulators

arXiv:2606.19444v1 Announce Type: cross Abstract: Rydberg atom simulators, in both analog and digital modes, have attracted significant recent interest due to their versatile geometric reconfigurability. In this work, leveraging this feature, we propose two complementary approaches, one for each mode, to characterize emergent fermions in critical quantum many-body systems. In the analog mode, we assemble the Rydberg atoms in a "developable" (namely, preserving local couplings) Möbius band geometry to realize antiperiodic boundary conditions, where fermionic states reside. Spectroscopic measurement in this sector then reveals universal energy ratios of the bosonic and fermionic states. In the digital mode, we carry out a fermionic version of Kibble-Zurek ramping with a quantum circuit, directly addressing the fermionic scaling form. Reconfigurability allows an exponential speed-up of this task, with an $O(\log L\log\log L)$ circuit-depth overhead. Our work establishes the Rydberg atom simulator as a uniquely powerful platform to attack the notoriously difficult issue of experimentally probing emergent fermions that are nonlocally defined in a bosonic system.