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01.
arXiv (CS.CV) 2026-06-17

Attention Alignment Between Humans and Vision-Language Models

Visual perception depends on top-down goals and bottom-up sensory mechanisms. Vision-language models implement both, allowing us to treat each component as a separable hypothesis about what drives where we look. We compared spatial attention maps from six vision-language models against human fixation heatmaps recorded on 200 images during two tasks (general description and social captioning). The six models spanned a 2$\times$2 factorial of CNN vs.\ ViT encoders crossed with LSTM vs.\ Transformer decoders, plus Molmo 7B-D and Qwen3.5 9B. We found that both decoder and encoder architecture shaped alignment, but decoder choice dominated. LSTM vs.\ Transformer decoders increased alignment by 40–50 percentage points (80–87\% vs.\ 40–59\% of the human noise ceiling). In contrast, CNN vs.\ ViT encoders contributed a secondary 5–20 point advantage depending on decoder family, with CNN-LSTM the most aligned model overall (85–87\%). Despite their alignment advantage, LSTM-decoder attention maps were spatially diffuse and minimally task-differentiated; ViT-Transformer, the weakest in alignment, showed the sharpest spatial concentration and strongest task differentiation. A hemispatial-neglect simulation confirmed that ablating attention impacted LSTM decoders more than Transformer decoders. In an exploratory extension using TRIBE-simulated synthetic neural responses, fixation alignment and neural relevance dissociate: CNN-Transformer attention maps better predicted synthetic brain activity despite lower fixation alignment, with attention maps best predicting early visual cortex. Together, top-down and bottom-up components trade off what they predict in behavioral and synthetic neural data.

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

Detecting High-Potential SMEs with Heterogeneous Graph Neural Networks

arXiv:2602.19591v3 Announce Type: replace-cross Abstract: Small and Medium Enterprises (SMEs) constitute 99.9% of U.S. businesses and generate 44% of economic activity, yet systematically identifying high-potential SMEs remains an open challenge. We introduce SME-HGT, a Heterogeneous Graph Transformer framework that predicts which SBIR Phase I awardees will advance to Phase II funding using exclusively public data. We construct a heterogeneous graph with 32,268 company nodes, 124 research topic nodes, and 13 government agency nodes connected by approximately 99,000 edges across three semantic relation types. SME-HGT achieves an AUPRC of 0.621 0.003 on a temporally-split test set, outperforming an MLP baseline (0.590 0.002) and R-GCN (0.608 0.013) across five random seeds. At a screening depth of 100 companies, SME-HGT attains 89.6% precision with a 2.14 lift over random selection. Our temporal evaluation protocol prevents information leakage, and our reliance on public data ensures reproducibility. These results demonstrate that relational structure among firms, research topics, and funding agencies provides meaningful signal for SME potential assessment, with implications for policymakers and early-stage investors.

03.
medRxiv (Medicine) 2026-06-12

Metastatic Patterns and Treatment Characteristics of Triple-Negative Breast Cancer in Nigeria: A Retrospective Cohort Study

Background: Triple-negative breast cancer (TNBC) is an aggressive breast cancer subtype characterized by the absence of estrogen receptor, progesterone receptor, and human epidermal growth factor receptor 2 expression. It is associated with limited targeted treatment options, early relapse, and a high propensity for visceral metastasis. Data describing metastatic patterns and treatment characteristics of TNBC in Nigeria remain limited. Methods: This retrospective descriptive cohort study included 869 patients with TNBC managed at the Medserve-LUTH Cancer Center, Lagos University Teaching Hospital, Nigeria between June 2019 and June 2024. Demographic, clinicopathologic, metastatic, and treatment-related data were extracted from electronic medical records. Descriptive statistics were used to summarize patient characteristics, metastatic patterns, and treatment profiles. Associations between metastatic disease and selected clinicopathologic and treatment variables were explored using Pearsons chi-square test. Complete-case analysis was applied throughout. Results: The mean age at presentation was 52.09 {+/-} 12.26 years. Most patients were married (79.1%), postmenopausal (64.3%), and of Yoruba ethnicity (56.8%). Advanced disease predominated, with Stage III and Stage IV disease accounting for 42.9% and 35.6% of cases, respectively. Invasive ductal carcinoma was the most common histologic subtype (77.0%), while Grade II tumours constituted 51.3% of graded cases. Surgery was performed in 73.1% of patients, predominantly mastectomy (70.9% of surgical procedures). Chemotherapy was administered to 83.2% of patients, most commonly anthracycline-based regimens (41.8%), while radiotherapy was delivered to 63.5% of patients, with hypofractionated schedules of 42-43 Gy in 15-16 fractions accounting for 47.2% of radiotherapy courses. Metastatic disease was documented in 32.9% of evaluable patients. Lung metastasis was the most frequent site (62.5%), followed by bone (46.3%), regional lymph node invasion (38.5%), liver (23.0%), and brain (22.6%). Tumour grade and histologic subtype were not significantly associated with metastatic disease, whereas radiotherapy exposure demonstrated a significant association with metastatic status ({chi}{superscript 2} = 10.35, p = 0.001). Conclusion: TNBC in this Nigerian cohort was characterized by advanced-stage presentation, invasive ductal predominance, extensive use of multimodality treatment, and substantial visceral metastatic burden. Lung metastasis was the most common metastatic site. These findings provide contemporary real-world data on TNBC in Nigeria and highlight the continuing need for earlier diagnosis, timely referral, and sustained investment in comprehensive cancer care services.

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

Contour Field based Elliptical Shape Prior for the Segment Anything Model

The elliptical shape prior information plays a vital role in improving the accuracy of image segmentation for specific tasks in medical and natural images. Existing deep learning-based segmentation methods, including the Segment Anything Model (SAM), often struggle to produce segmentation results with elliptical shapes efficiently. This paper proposes a new approach to integrate the prior of elliptical shapes into the deep learning-based SAM image segmentation techniques using variational methods. The proposed method establishes a parameterized elliptical contour field, which constrains the segmentation results to align with predefined elliptical contours. Utilizing the dual algorithm, the model seamlessly integrates image features with elliptical priors and spatial regularization priors, thereby greatly enhancing segmentation accuracy. By decomposing SAM into four mathematical sub-problems, we integrate the variational ellipse prior to design a new SAM network structure, ensuring that the segmentation output of SAM consists of elliptical regions. Experimental results on some specific image datasets demonstrate an improvement over the original SAM.

05.
arXiv (CS.CL) 2026-06-15

Personal Care Utility: Health as Everyday Infrastructure

Healthcare is essential, expert, and episodic by design - built around the roughly one hour per year a person spends with a clinician. The 8,759 hours outside clinical settings, where eating, sleeping, movement, medication, and stress actually shape long-term health, have no comparable infrastructure. The bottleneck for personalized health is not raw data or reasoning capability; it is the absence of that infrastructure layer. This paper introduces the Personal Care Utility (PCU): a layered, event-driven architecture proposed as the missing utility for everyday health, in the way that payments, networks, and power are utilities for their domains. PCU organizes continuous personal signals into semantically meaningful life events through a Personicle, estimates dynamic health state against personal baselines, reasons about cause and context, and routes guidance through an orchestrator that separates clinical decision logic, behavioral strategy selection, and natural-language expression. This separation lets large language models support reasoning and communication while keeping safety-critical clinical decisions grounded in validated evidence. We instantiate PCU for Type 2 Diabetes - turning CGM, meal, activity, medication, sleep, stress, and clinical data into glycemic events, individualized state estimates, causal explanations, and knowledge-grounded interventions. A day-in-the-life scenario shows the same infrastructure producing real-time nudges, weekly summaries, medication check-ins, silence, or deterministic safety alerts depending on context and risk. We close with how PCU generalizes to other chronic conditions and the governance questions any always-on personal health utility must address. The result is a blueprint that treats personalization not as a final messaging layer, but as an architectural property of everyday health guidance.

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

07.
arXiv (CS.AI) 2026-06-15

CARE: Controlling LLM-Generated Policies through Auditable Review of Evidence in Scientific Experimentation

arXiv:2606.14581v1 Announce Type: cross Abstract: Granting LLMs direct control over costly, irreversible scientific experiments leads to unsafe exploration and unstable performance, but discarding LLM creativity entirely sacrifices significant optimization potential. We introduce CARE (Controlling LLM-Generated Policies through Auditable Review of Evidence in Scientific Experimentation), an auditable controller for high-throughput experimentation (HTE) optimization that keeps a non-LLM incumbent optimizer as the default action path while using LLMs to revise challenger ranking policies. Before each outcome is revealed, a public-evidence intervention gate compares the challenger with the incumbent. It authorizes the challenger's selection only when the evidence available before selection supports the change, with the decision recorded in the audit log. CARE outperforms all other evaluated methods on Minerva/Olympus and ChemLex benchmarks, with final-best improving from 80.0 to 88.5 on Minerva/Olympus and from 83.9 to 92.1 on ChemLex, relative to the public incumbent. Our experiments indicate that LLM self-evolution is more reliable when it expands the proposal space under an auditable controller, rather than directly choosing experiments.

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

Trust Without Trusting: A Recomputable Trust Protocol for Autonomous Agents

arXiv:2605.06738v2 Announce Type: replace-cross Abstract: Autonomous AI agents already transact at production scale – 69,000 bots, 165 million transactions, $50 million in volume on a single marketplace – and any party can verify a signed credential without a central service. In an open agent world that covers most of what trust requires: there are no universal borders, and each party chooses for itself whom to deal with. Borders appear only where a closed space draws one – a marketplace, a platform, or a consortium sets house rules. Whoever draws the border holds the authority to apply it, and may apply it as they choose, behind closed doors. This paper addresses the gap that opens there: when you rely on someone else's border, how do you check that they applied their own published rules – taking no one's word for it, and handing the check to no new trusted party? Our answer is the Combined Evidence Protocol (CEP): a five-condition predicate any party recomputes from anchored data, turning "did the boundary-owner follow its own admission rules" into a fact anyone verifies rather than a claim anyone believes. The move that secures optimistic rollups secures this – correctness rests on recomputation, so the measurement belongs to everyone and the oracle problem dissolves. Its load-bearing setting is a consortium of co-equal, mutually distrusting peers under a shared charter, each able to verify, independently, that the rules they jointly agreed are the rules being applied. CEP belongs to the family of trustless systems – optimistic and zero-knowledge rollups, verifiable ML, self-sovereign-identity predicates. The infrastructure beneath it is live: a W3C VC + DID trust layer running since March 2026, anchored on Base L2, continuing arXiv:2605.06738 and standing on its own.

09.
arXiv (quant-ph) 2026-06-16

Decoupling local classicality from classical explainability: A noncontextual model for bilocal classical theory and a locally-classical but contextual theory

arXiv:2511.19266v2 Announce Type: replace Abstract: We construct an ontological model for the theory known as bilocal classical theory doi.org/10.1103/PhysRevA.102.052216. To our knowledge, this is only the second time that an ontological model has been constructed for an entire theory, rather than just for some particular scenarios within a theory. This result refutes a conjecture from doi.org/10.1103/PhysRevA.102.052216 which suggested that there might be no local-realist ontological model for bilocal classical theory. Moreover, it is the first time that an ontological model has been constructed for a theory that fails to be locally tomographic, showing that the assumption of local tomography underpinning the structure theorem in doi.org/10.22331/q-2024-03-14-1283 is a genuine limitation of the theorem. This demonstrates that in general there is no tension between failures of local tomography and classical explainability (i.e., generalised noncontextuality). In fact, bilocal classical theory is in many ways more simply understood via the underlying ontological model than it is within its original formulation (much as how odd-dimensional stabiliser subtheories can be more simply understood via Spekkens' toy theory). Furthermore, this result naturally leads to the question, does every locally-classical theory admit of an ontological model? By constructing a concrete counterexample, we show that this is not the case. Our findings demonstrate that there is no straightforward relationship between theories being locally-classical, and them being classically-explainable. This shows that the fundamental status of compositional properties (such as local tomography) is not a technical side-issue, but a central and unavoidable question for a coherent understanding even of classicality itself.

10.
bioRxiv (Bioinfo) 2026-06-12

PHI-Reason: evidence-grounded species-level phage-host prediction from structured biological text profiles

Phage–host interaction (PHI) prediction is a fundamental problem in microbiology with applications in microbial ecology and microbiome engineering. Existing computational approaches typically convert phage and host information into numerical representations derived from sequence similarity, protein content, genome composition or reference databases, then score candidate hosts or train host-prediction models. Although effective, such representations often make it difficult to inspect which biological evidence supports a prediction. Here, we present PHI-Reason, a species-level PHI prediction framework that reformulates host prediction as constrained biological text reasoning. Instead of embedding phages and hosts directly as numerical vectors, PHI-Reason converts heterogeneous PHI-related evidence from phage genomes, host genomes, functional annotations, homology searches and biological metadata into modular natural-language profiles. A frozen large language model then performs species-level candidate-host ranking or pairwise PHI assessment by integrating the supplied evidence at inference time. Across species-level benchmarks, PHI-Reason achieved competitive host-prediction performance and recovered complementary correct assignments relative to established sequence- and reference-based methods. Its explicit profile design enabled systematic evidence perturbation and rationale-grounding analyses, showing that predictions depend on coherent multi-source biological evidence and that hallucination risk from unsupported or incomplete profiles can be made operationally measurable. These results position PHI-Reason as a constrained evidence-integration framework for species-level PHI prediction. Rather than replacing sequence-based predictors, it provides an interpretable layer that shows how far explicit biological evidence can support host inference, and where that evidence falls short.

11.
PLOS Medicine 2026-05-20

Brain morphology in Anorexia Nervosa and its subtypes: A multi-cohort study of individual participant data

by Fabio Bernardoni, Dominic Arold, Luis Schoppik, Klaas Bahnsen, Ruiyang Ge, Clara Moreau, Lasse Bang, Federico D’Agata, Giovanni Abbate-Daga, Christian K. Tamnes, Iain Campbell, Owen O’Daly, Ulrike Schmidt, Guido Frank, Stefanie Horndasch, Andreas Hess, Arnd Dörfler, Hans-Christoph Friederich, Joe Simon, Angela Favaro, Luca Lavagnino, Christina E. Wierenga, Amanda Bischoff-Grethe, Amy E. Miles, Allan Kaplan, Aristotle Voineskos, Paul A. M. Smeets, Annemarie A. van Elburg, Unna Danner, Sophia I. Thomopoulos, Laura Berner, Neda Jahanshad, Sophia Frangou, Joseph A. King, Paul Thompson, Stefan Ehrlich Background In a recent coordinated meta-analysis of neuroimaging data, we reported gray matter (GM) alterations in acutely underweight patients with anorexia nervosa (AN). Here, we extend these findings by examining individual variation in brain structure within AN, individual-level differentiation between AN and healthy controls (HC), and differences between AN subtypes, with potential relevance for understanding clinical heterogeneity. Methods and findings We analyzed individual-level data from 11 international sites in the ENIGMA Eating Disorders Working Group, including 570 female participants with AN and 739 HC. We examined cortical thickness, cortical surface area and subcortical volumes in AN versus HC using three complementary approaches: (i) group-level differences in a mega-analysis correcting for age effects, (ii) frequencies of extreme deviations (infra-/supranormal; z  1.96) based on normative reference models by the CentileBrain Initiative, and (iii) individual-level classification performance using machine learning. The same analytic framework was applied to compare AN restricting versus binge-eating/purging subtype, additionally correcting for BMI effects.Mega-analyses reinforced previous meta-analytic findings of pronounced and widespread GM deficits in AN compared to HC. Normative modelling revealed that the frequency of infranormal z-scores (23/68 cortical thickness, 13/14 subcortical volume metrics) and supranormal z-scores (35/68 cortical thickness, 17/68 cortical surface area metrics) was significantly higher in AN than expected based on reference data. Individuals with AN could be reliably differentiated from HC using machine-learning classifiers (ROC–AUC = 0.75–0.81). In contrast, neither group-level differences nor frequency of extreme z-scores differed between AN subtypes, and individuals with different subtypes could not be reliably differentiated from each other. Importantly, the observational design cannot distinguish neurobiological differences related to AN from the effects of starvation or low BMI in the AN versus HC analyses. The lack of differences between subtypes does not exclude brain structural differences between AN subtypes that might be detectable with other modalities or analytic approaches. Conclusion Using a mega-analytic approach, we confirm widespread GM deficits in AN, show that these alterations are (in some patients) extreme, and demonstrate that they enable robust classification with superior performance compared to most MRI-based psychiatric classification studies. The absence of differences between AN subtypes may reflect shared neurobiology, though other imaging modalities may reveal distinctions beyond brain structure.

12.
arXiv (quant-ph) 2026-06-11

Experimental straintronics in nanotube quantum dots

arXiv:2606.12180v1 Announce Type: cross Abstract: Single-wall carbon nanotubes (SWCNTs) are narrow ribbons of graphene with atomically precise edges and a single quantum transport channel, at experimentally-relevant dopings. This makes them ideal systems to harness quantum transport straintronics (QTS), i.e. using mechanical strain to control accurately quantum transport. We present QTS data from three single-wall carbon nanotube quantum dot (SWCNT-QD) transistors over a broad range of in-situ tunable and reversible uniaxial strain ($\Delta\varepsilon_mech\approx$ 0 to 3 %). We first present the nanofabrication of the suspended SWCNT transistors whose channel lengths are $\approx$ 30 nm. The channels are strained by moving gold clamps holding firmly the nanotubes. We present detailed charge transport data, $dI/dV_{B} - V_{B} - V_{G}$ and $dI/dV_{B} - V_{B} - \Delta\varepsilon_mech$, showing a large mechanical-gating effect of the SWCNT-QDs. The precise reversibility of the data, and their agreement with QTS theory, confirms that the tubes are strained elastically. We demonstrate that the mechanical control of the QD doping is not due to capacitive-gating effects, but to quantitatively predictable bandstructure changes including a strain-tunable bandgap. This precise mechanical control of the doping and bandgap of SWCNT-QDs could find applications in qubits, condensed matter physics, and homojunction molecular transistors.

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

PersonaDrive: Human-Style Retrieval-Augmented VLA Agents for Closed-Loop Driving Simulation

Closed-loop driving simulators typically populate their environments with non-ego traffic agents that behave largely the same way, produced either by rule-based traffic managers or by learned models trained toward a single behavioral mode. Recent work introduces style variation through post-hoc labels on observational data or LLM-inferred reward weights, but these signals act as proxies for what a style should reward rather than demonstrations of humans explicitly asked to drive in that style. We introduce PersonaDrive, a pipeline that conditions a vision-language-action (VLA) driving agent on retrieved demonstrations from a style-instructed human driving dataset, in which participants drive CARLA leaderboard routes under aggressive, neutral, and conservative instructions on a driver-in-the-loop rig. The pipeline has three stages: (i) offline triplet mining over per-style human driving data using a combined image-text similarity score; (ii) training a lightweight retrieval head that fuses frozen visual features with a small control encoder over per-style databases; and (iii) fine-tuning a single VLA backbone to treat retrieved context points as in-context behavioral demonstrations during waypoint prediction. At inference, the same backbone is conditioned on any style by swapping which per-style database the retrieval head queries, so selecting a style requires no per-style retraining while enabling human-style, style-diverse non-ego agents for closed-loop simulation. On Bench2Drive, PersonaDrive (no style) improves the driving score by 4.6% over SimLingo and 2.5% over HiP-AD, and under style conditioning attains the highest driving score in every style within a roughly 2% band (its weakest style surpassing the strongest baseline, DMW, by 5.4%), while average speed and acceleration rise by 18% and 25% from the conservative to the aggressive instruction.

14.
arXiv (CS.CV) 2026-06-11

Periodic-MAE: Periodic Video Masked Autoencoder for rPPG Estimation

In this paper, we propose Periodic-MAE, a self-supervised framework for learning generalizable spatio-temporal representations of periodic physiological signals from unlabeled facial videos. The proposed method leverages a masked autoencoder (MAE), which learns high-dimensional facial representations by reconstructing masked video tokens without relying on remote photoplethysmography (rPPG) specific supervision. To explicitly align representation learning with the characteristics of rPPG, we introduce a periodicity-aware frame masking strategy based on video resampling, enabling the encoder to learn representations that capture quasi-periodic temporal patterns relevant to pulse signal estimation. In addition, physiological bandlimit constraints are integrated into the MAE pre-training framework, exploiting the sparsity of pulse signals in the frequency domain to guide the learned representations toward physiologically meaningful patterns. After pre-training, the learned representations are transferred to downstream rPPG estimation, where the encoder serves as a generic feature extractor for recovering pulse-related signals from facial videos. We conduct extensive experiments on four benchmark datasets, including PURE, UBFC-rPPG, MMPD, and V4V. Moreover, we evaluate the proposed approach on a real-world rPPG dataset collected under unconstrained lighting conditions and subject motion. Experimental results demonstrate that Periodic-MAE consistently improves rPPG estimation performance, particularly in challenging cross-dataset and real-world evaluation settings. Our code is available at https://github.com/ziiho08/Periodic-MAE.

15.
arXiv (quant-ph) 2026-06-17

Manipulation of Topological Corner States via Subchiral Symmetry

arXiv:2606.17975v1 Announce Type: new Abstract: Higher-order topological phases provide robust corner modes, but their use requires controllable creation, isolation, and transfer of individual modes and their superpositions. Here we demonstrate, using the two-dimensional Benalcazar-Bernevig-Hughes model as an example, that subchiral symmetry provides a general control principle for manipulating topological corner modes. The conventional chiral symmetry decomposes into four subchiral symmetries, each associated with one zero-energy corner mode. By selectively breaking these subsymmetries with controlled intercell hoppings, we reduce the fourfold corner-state manifold step by step to single isolated modes. We further design adiabatic protocols that transfer either a single corner state or a superposition of two corner states between selected corners, while preserving the relative phase in the latter case. Both numerical simulations and IBM quantum-processor implementations show that the proposed protocols can be executed with high fidelity, establishing subchiral symmetry as a route to programmable higher-order topological state manipulation.

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

Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot with Thermodynamics-Driven Machine Learning

arXiv:2604.14906v3 Announce Type: replace-cross Abstract: The pseudoknot secondary structure in SARS-CoV-2 RNA is essential for regulating protein synthesis through $-$1 programmed ribosomal frameshifting ($-1$ PRF), a mechanism that allows the virus to generate both structural and non-structural proteins from overlapping reading frames. This pseudoknot exhibits both threaded and unthreaded long-lived topologies. The influence of ligand binding on its folding is a process critical for the development of $-$1 PRF small-molecule inhibitors. Understanding this process through unbiased molecular dynamics (MD) simulations can be facilitated by introducing collective variables (CVs) that capture the corresponding slowest dynamical modes. Here, we use spectral map (SM), a thermodynamics-driven machine learning technique, to learn such CVs directly from all-atom MD trajectories of the SARS-CoV-2 RNA pseudoknot in complex with the $-$1 PRF inhibitor merafloxacin and its two structural analogs in neutral and ionized forms. Free-energy landscapes (FELs) derived from the learned CVs indicate that ligand-induced destabilization is topology-selective. In the threaded pseudoknot, the inhibitors destabilize the S2 stem, while in the unthreaded pseudoknot, destabilization occurs in the S1 and S3 stems. Furthermore, the extent to which each ligand reshapes the FEL matches experimentally reported antiviral potency, whereas the protonation state qualitatively alters dynamics within the same RNA topology. Overall, our results show how pseudoknot topology, ligand type, and protonation state collectively influence the slow conformational dynamics of viral RNA and establish physiological protonation as a critical factor for modeling RNA-targeted drug action.

17.
medRxiv (Medicine) 2026-06-18

MOSAIC: Methylation-Oriented Site Analysis and Information Classifier for Robust Epigenomic Classification of Acute Leukemia in Clinical Cohorts with Variable Tumor Purity

DNA methylation-based classification offers a rapid diagnostic complement to conventional molecular workflows in acute leukemia. Existing classifiers are trained on array-derived reference cohorts whose construction favors specimens with adequate tumor content, leaving clinically relevant low-purity specimens underrepresented and classifier robustness in this regime uncharacterized. On held-out low-purity specimens, existing classifiers were concordant with expert pathology in only 7 of 10 (MARLIN) and 5 of 10 (ALMA) cases, motivating a classifier built to maintain accuracy at low tumor purity. We developed MOSAIC (Methylation-Oriented Site Analysis and Information Classifier), a neural network classifier built to maintain accuracy across the full range of tumor purities encountered in clinical practice. MOSAIC is a neural network trained on publicly available array-based methylation data augmented with native methylation calls from Oxford Nanopore sequencing. MOSAIC was evaluated on low-purity specimens held out entirely from training. On these held-out low-blast leukemia specimens, all below 25% blasts and including a case at 1.4%, MOSAIC was concordant with expert pathology in every case, recovering the correct subtype where diluted disease signal would otherwise be mistaken for normal or unrelated tissue. Gradient-based saliency analysis showed that the network relies on a partially distinct set of discriminative CpG probes when classifying low-blast specimens. MOSAIC demonstrates that augmenting training with clinically representative clinical specimens yields methylation-based leukemia classification that maintains effectiveness under the variable tumor purity of real clinical cohorts.

18.
arXiv (quant-ph) 2026-06-11

Quantum thermodynamics of the Caldeira-Leggett model with non-equilibrium Gaussian reservoirs

arXiv:2405.00215v5 Announce Type: replace Abstract: We introduce a non-equilibrium version of the Caldeira-Leggett model in which a quantum particle is strongly coupled to a set of engineered reservoirs. The reservoirs are composed by collections of squeezed and displaced thermal modes, in contrast to the standard case in which the modes are assumed to be at equilibrium. The model proves to be very versatile. Strongly displaced/squeezed reservoirs can be used to generate an effective time dependence in the system Hamiltonian and can be identified as sources of pure work. In the case of squeezing, the time dependence is stochastic and breaks the fluctuation-dissipation relation, this can be reconciled with the second law of thermodynamics by correctly accounting for the energy used to generate the initial non-equilibrium conditions. To go beyond the average description and compute the full heat statistics, we treat squeezing and displacement as generalized Hamiltonians on a modified Keldysh contour. As an application of this technique, we show the quantum-classical correspondence between the heat statistics in the non-equilibrium Caldeira-Leggett model and the statistics of a classical Langevin particle under the action of squeezed and displaced colored noises. Finally, we discuss thermodynamic symmetries of the heat generating function, proving a fluctuation theorem for the energy balance and showing that the conservation of energy at the trajectory level emerges in the classical limit.

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

UltraQuant: 4-bit KV Caching for Context-Heavy Agents

arXiv:2606.20474v1 Announce Type: cross Abstract: Context-heavy agents place unusual pressure on the key-value (KV) cache: long prefixes are reused across many short turns, while concurrency determines whether the serving system can keep GPUs utilized. We study 4-bit KV-cache compression for this setting, using TurboQuant-style rotation and codebook quantization as a quality anchor and vLLM FP8 KV caching as the deployment anchor. We report three contributions. First, we frame 4-bit KV caching around multi-round agent workloads where task quality, cache residency, and serving throughput must be measured jointly. Second, we describe the practical design choices needed to make the 4-bit path robust, including asymmetric K/V treatment, Walsh-Hadamard rotation, QJL removal, and block-scale variants. Third, we present serving optimizations on AMD GPUs, including optimized decode-attention kernels and UltraQuant, an FP4 approximation path that uses FP8 queries, FP4 KV tensors, UE8M0 group scales, and native scaled-MFMA support on CDNA4. On a long-context, multi-turn agentic workload, UltraQuant cuts P50 time-to-first-token by 3.47x in the cache-pressured late rounds (2.3x across all rounds) and raises output throughput by 1.63x over the FP8 KV baseline.

20.
arXiv (CS.LG) 2026-06-18

SCAN: Enhance Time Series Anomaly Detection via Multi-Scale Neighborhood-Centered Clustering

arXiv:2606.19255v1 Announce Type: new Abstract: Time series anomaly detection plays a crucial role in a wide range of real-world applications. Reconstruction-based methods have become the mainstream paradigm, but they suffer from over-generalization and under-generalization problems, which are challenging to balance. To address this, we introduce multi-scale clustering to enhance reconstruction-based methods. At the representation level, we integrate the cluster center representations of normal patterns to constrain the model to target representative normal patterns for reconstruction, preventing dominance of powerful capacity and representation capability. At the anomaly criterion level, we derive anomaly confidence score based on cluster membership probability and combine it with reconstruction error, providing dual criteria for detection. Furthermore, the effectiveness of the cluster center representations and anomaly confidence score depends on the clustering performance. Accordingly, we extract neighborhood-centered representations for multi-view clustering to improve clustering performance. Extensive experiments on multiple real-world datasets from diverse application domains demonstrate the state-of-the-art performance of SCAN.

21.
arXiv (CS.LG) 2026-06-16

David vs. Goliath in Next Activity Prediction: Argmax vs. LSTM, Transformer, and LLM

arXiv:2606.15868v1 Announce Type: new Abstract: Next activity prediction (NAP) is a cornerstone of predictive process monitoring (PPM), enabling organizations to move from retrospective analysis to proactive process steering. The PPM field has progressed from classical machine learning through deep learning architectures such as LSTMs and Transformers to large language models (LLMs). Despite growing model complexity, no benchmark jointly compares LLMs, Transformers, LSTMs, and simple baselines in a direct sequence modeling setting for NAP. In this paper, we fill this gap with a systematic benchmark. We compare vocabulary-adapted LLMs, Transformers trained from scratch, LLM-distilled Transformers, and LSTMs against a simple counting-based argmax baseline across seven real-life event logs. Our results tell a David vs. Goliath story: pretraining confers no consistent improvement over training from scratch, model size shows little effect on performance, and on most datasets the argmax baseline matches or approaches the performance of billion-parameter LLMs.

22.
medRxiv (Medicine) 2026-06-11

Long-term Penetrance of Disease Variants in Genes Prioritized for Genomic Newborn Screening: Evidence from Adult Biobanks

Importance: Genomic newborn screening (gNBS) is a potential public health intervention, but its positive predictive value (PPV) remains uncertain. Estimating the prevalence and penetrance of pathogenic and likely pathogenic (P/LP) variants in genes prioritized for screening may clarify the long-term PPV and clinical utility of gNBS. Objective: To compare ICD-based ascertainment, electronic medical record (EMR) review, and clinical assessment of genetic disorders in adults with P/LP variants in 54 genes prioritized for gNBS. Design: Two-cohort observational study with EMR review and clinical assessment in the hospital-based cohort. Setting: The U.K. Biobank (UKB) and Mass General Brigham Biobank (MGBB). Participants: 451,877 adults from the UKB and 53,371 from the MGBB, all with exome sequencing data. Exposures: P/LP variants in 54 genes prioritized through expert consensus for gNBS, in genotypes consistent with each gene's inheritance pattern. Main outcomes and measures: The primary outcome was the absolute difference in the proportion of MGBB participants identified as affected by ICD versus EMR ascertainment. Secondary outcomes included findings from clinical assessments of undiagnosed MGBB participants, corrected UKB penetrance estimates, and extrapolation to U.S.. annual birth cohorts and living adults. Results: P/LP variants were identified in 665 UKB participants (0.15%) and 82 MGBB participants (0.15%), approximately 1 in 650. In MGBB, EMR review revealed that 58/82 individuals (70.7%) were undiagnosed, although 25 of 58 (43.1%) had documented symptoms. Disease-associated ICD codes were found in 39.0% (32/82) of participants, whereas EMR review identified symptoms in 59.8% (49/82, McNemar P

23.
arXiv (CS.AI) 2026-06-18

DRIFT: Refining Instruction Data via On-Policy Data Attribution

arXiv:2606.18307v1 Announce Type: cross Abstract: Optimizing the training data distribution for Supervised Fine-Tuning (SFT) dictates the capability of Large Language Models (LLMs). While existing data curation methods excel at accelerating training under constrained budgets, they are less suited to elevating the capability upper bound. The challenge here is no longer to identify a smaller subset that preserves performance, but to refine the data distribution toward instances most capable of improving the final model. To address this problem, we explore instance-level data attribution using Influence Functions (IF). We identify that standard IF formulations struggle in this setting due to two structural limitations: a proximity gap caused by off-policy validation targets, and a severe bias towards gradient norm. We propose DRIFT (Data Refinement via On-Policy Influence Functions for Supervised Fine-Tuning). Instead of relying on external reference data, DRIFT utilizes the model's on-policy rollouts as validation targets, which empirically minimizes the parameter proximity gap and better aligns with the local neighborhood assumption of IF. It further applies signed weighting based on trajectory correctness and debiases influence scores against the gradient hacking issue, allowing a small set of validation queries to act as reliable anchors for attributing the full dataset. Experiments on 7B-parameter instruction and reasoning models show that DRIFT consistently raises the performance ceiling on both, outperforming existing data curation baselines.

24.
arXiv (CS.LG) 2026-06-18

Unreduced Persistence Diagrams for Topological Machine Learning

arXiv:2507.07156v2 Announce Type: replace-cross Abstract: Supervised machine learning pipelines trained on features derived from persistent homology have been experimentally observed to ignore much of the information contained in a persistence diagram. Computing persistence diagrams is often the most computationally demanding step in such a pipeline, however. To explore this dynamic, we introduce several methods to generate topological feature vectors from unreduced boundary matrices and investigate their theoretical and computational properties. We compared the performance of pipelines trained on vectorizations of unreduced PDs to vectorizations of fully-reduced PDs across several data and task types. Our results indicate that models trained on PDs built from unreduced diagrams can perform on par and even outperform those trained on fully-reduced diagrams on some tasks. We also benchmarked the computational performance of an algorithm for computing unreduced diagrams, which was implemented as a heavily modified version of Ripser. These computations are parallelizable and required an order of magnitude less memory on average compared to computing full persistence diagrams. Our results suggest that machine learning pipelines which incorporate topology-based features may benefit in terms of computational cost and performance by utilizing information contained in unreduced boundary matrices.

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

From 2D Yang-Mills to Calogero-Sutherland via a colored particle

arXiv:2606.13388v1 Announce Type: cross Abstract: We study Yang-Mills theory coupled to a particle on a cylinder, where gauge invariance and compactness reduce the dynamics to a finite dimensional quantum system. In the Abelian case, this yields a model equivalent to the Landau problem on a torus, with a degenerate ground state structure. We generalize this construction to non-Abelian gauge groups and show that, for SU(N), the system reduces to a one dimensional quantum many body problem with a singular Calogero-Sutherland-type interaction.