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01.
arXiv (CS.CL) 2026-06-11

When is Your LLM Steerable?

Activation steering offers a lightweight approach to control language models' behavior at inference time, but whether it succeeds or fails heavily depends on the prompt, concept, model, and steering configuration. Finding the regime and boundaries of successful steering typically requires expensive grid searches and post-hoc evaluation of full autoregressive rollouts. In this work, we investigate whether steerability can be predicted from the model's internal states at the beginning of the generation process, e.g., after generating the first few tokens, and how to leverage such a predictor to improve steering success rate. To this end, we first introduce ASTEER, a testbed including 1.4M steered generations, spanning 150 concepts with each steering success/failure labeled. Leveraging this testbed, we analyze the model's early decoding dynamics by extracting features that compare hidden states before and after steering across layers and initial decoding steps. These features help us understand how steering's effects propagate along layers and token positions, which provide key information for steerability prediction. We then train a Gradient Boosting Decision Trees (GBDT) classifier on these features to predict whether an intervention will under-steer, succeed, or over-steer without requiring full rollout. Our predictor achieves around 0.7 macro-F1 score on unseen concepts, demonstrating that early hidden states encode substantial, structured information about eventual steering efficacy. We further leverage this steerability predictor as guidance for steering strength searching, achieving near-optimal performance with a small fraction of decoding cost.

02.
medRxiv (Medicine) 2026-06-18

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

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

03.
arXiv (quant-ph) 2026-06-12

Hamiltonian-Aware ADAPT Variational Quantum Eigensolver for Molecular Ground-State Simulation

arXiv:2606.13118v1 Announce Type: new Abstract: Designing compact ansätze in Variational Quantum Eigensolver (VQE) is crucial for solving energetic problems of practical molecules on near-term quantum devices. However, existing Adaptive Derivative-Assembled Pseudo-Trotter (ADAPT) ansätze face two challenges: improper operator selection and accumulation of degraded operators. In this paper, we propose the Hamiltonian-Aware (HA) ADAPT-VQE algorithm to address these issues. First, we establish a novel excitation operator selection criterion. It breaks the local constraint of existing criteria by incorporating Hamiltonian information, prioritizes physically meaningful excitation operators, and incurs no extra classical or quantum computational overhead. Furthermore, we develop a problem-adaptive method for discriminating and pruning redundant excitation operators stemming from improper selection and inevitable degradation. This method balances redundant operator pruning and convergence guarantee, and is applicable to ansätze with arbitrary scales. Systematic numerical experiments on typical strongly correlated molecular systems demonstrate that our HA-ADAPT-VQE avoids energy plateaus and outperforms baseline algorithms in terms of energy error, ansatz size, and measurement cost. This work offers an efficient, robust ansatz construction paradigm, facilitating the development and practical deployment of large-scale VQE in quantum chemistry.

04.
medRxiv (Medicine) 2026-06-18

Avidity of anti-pertussis toxin antibodies is associated with symptomatic Bordetella pertussis infection in a novel controlled human infection model

Background The association between functional antibody responses following Bordetella pertussis infection and symptomatic disease remains unclear. We characterized the maturation of anti-pertussis toxin (PT) IgG avidity after human challenge with B. pertussis and determined its association with symptomatic infection. Methods Healthy adults were intranasally inoculated with live B. pertussis organisms in a controlled human infection model and monitored for development of pertussis symptoms (NCT05136599). Serum samples were collected one day before inoculation and at 14, 28, 56, 180, and 365 days post challenge. Anti PT IgG avidity was tested using a titration of ammonium isothiocyanate (the bond breaking agent) to quantify a wide range of antibody avidities from low to very-high. Associations between covariates and avidity were examined using linear regression models, and high dimensional analyses were used to integrate all data. Findings Anti PT IgG avidity increased in both symptomatic (n=20) and asymptomatic (n=10) participants after the challenge, reached maximum levels at day 56, and then declined through day 365. Symptomatic participants developed significantly higher levels of high- and very high-avidity anti-PT antibodies at 28, 56, 180, and 365 days post-challenge compared with those who remained asymptomatic. In multivariate analyses, symptomatic infection was associated with higher levels of high and very high avidity anti-PT IgG at day180 and365 after challenge. Distinct avidity profiles in symptomatic vs asymptomatic participants emerged at day28 onwards, with the former group having higher levels of antibodies with higher avidities. However, levels of medium-high, high and very high avidity antibodies in symptomatic participants were lower at day 365 after challenge compared to their peak levels. Interpretation Anti-PT IgG avidity was associated with symptomatic B. pertussis infection and thus may serve as a surrogate of clinical disease outcome. These results highlight that antibody avidity provides an additional functional assay besides antibody quantitation to dissect immune responses to pertussis. Further investigation of anti PT IgG avidity should be pursued in natural pertussis outbreaks to determine whether it might be used to differentiate symptomatic from asymptomatic infections for epidemiologic purposes.

05.
medRxiv (Medicine) 2026-06-22

Study protocol: Feasibility and clinical implications of real-time cerebral autoregulation monitoring in major noncardiac surgery with the Medtronic Cotrending algorithm (AUTOREGULATE-NONCARDIAC-COTRENDING)

Background: Perioperative hypotension is associated with postoperative organ injury. However, trials of hypotension avoidance have not found meaningful improvements in postoperative cardiovascular, renal, neurological or functional outcomes. One possible explanation is that organ perfusion depends on patients individual autoregulatory ranges. Hence, technology enabling monitoring of the autoregulatory status of vital organs, e.g. the brain, could provide a physiologic basis for personalising of blood pressure targets. However, current established methodologies for monitoring cerebral autoregulation in noncardiac surgery, e.g. the cerebral oximetry index (COx), are limited by performance and usability. The Medtronic Cotrending algorithm has been developed to provide automated, near real-time assessment of cerebral autoregulation. While feasibility was demonstrated in cardiac surgery, its applicability in major noncardiac surgery remains unknown. This study aims to evaluate the technical feasibility and clinical implications of Cotrending-based cerebral autoregulation monitoring in major noncardiac surgery. Objectives: Primary objective: To evaluate the technical feasibility of using the Medtronic Cotrending algorithm to monitor intraoperative cerebral autoregulation in real-time during major noncardiac surgery, drawing comparisons to the COx algorithm. Secondary objectives: to investigate the potential clinical implications of Cotrending-based cerebral autoregulation monitoring. Design: Single-centre, prospective cohort study. Setting: Swiss tertiary care centre Patients: Patients enrolled in AUTOREGULATE-NONCARDIAC who were monitored intraoperatively with the Medtronic INVOS(TM) 5100 near-infrared spectroscopy (NIRS) system. Outcomes: Technical feasibility outcomes include success rate of determination of the lower limit of cerebral autoregulation, intraoperative uptime, time to first estimate of the lower limit of cerebral autoregulation, sensitivity to external factors and to data artefacts; agreement of Cotrending-derived lower limit of cerebral autoregulation with COx-derived lower limit of cerebral autoregulation. Conclusions: N/A Trial registration: Clinicaltrials.gov NCT07630129

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

ShowFlow: From Robust Single Concept to Condition-Free Multi-Concept Generation

Customizing image generation remains a core challenge in controllable image synthesis. For single-concept generation, maintaining both identity preservation and prompt alignment is challenging. In multi-concept scenarios, relying solely on a prompt without additional conditions like layout boxes or semantic masks, often leads to identity loss and concept omission. In this paper, we introduce ShowFlow, a comprehensive framework designed to tackle these challenges. We propose ShowFlow-S for single-concept image generation, and ShowFlow-M for handling multiple concepts. ShowFlow-S introduces a KronA-WED adapter, which integrates a Kronecker adapter with weight and embedding decomposition, and together with a novel Semantic-Aware Attention Regularization (SAR) training objective to enhance single-concept generation. Building on this foundation, ShowFlow-M directly reuses robust models learned by ShowFlow-S to support multi-concept generation without extra conditions, incorporating a Subject-Adaptive Matching Attention (SAMA) and a Layout Consistency guidance as the plug-and-play module. Extensive experiments and user studies validate ShowFlow's effectiveness, highlighting its potential in real-world applications like advertising and virtual dressing. Our source code will be publicly available at: https://htrvu.github.io/showflow.

07.
arXiv (CS.LG) 2026-06-11

Knowledge Manifold: A Riemannian Geometric Framework for Semantic Mapping and Geodesic Analysis of Scientific Literature

arXiv:2606.05907v2 Announce Type: replace-cross Abstract: We present the knowledge manifold: a Riemannian geometric space in which a corpus of documents is arranged according to semantic positional relationships derived from character n-gram TF-IDF representations. The framework proceeds in five tightly coupled stages. First, each document is converted to a character-level n-gram TF-IDF vector (4-7 grams, up to 250,000 features, L2-normalized) and embedded in a two-dimensional knowledge map via constrained stress minimization with repulsion, variance, and centering regularizers. Second, knowledge at an arbitrary query point is estimated through Smoothed Particle Hydrodynamics (SPH) interpolation using a cubic-spline kernel, yielding an interpolated TF-IDF feature vector that can be linguistically characterized. Third, directional knowledge gradients at 0, 45, and 90 degrees are computed from the SPH interpolation map, and pairwise directional similarity is quantified via inner product and cosine similarity. Fourth, a Gaussian Process Regression (GPR) model, with a Constant x RBF + White kernel fitted on a 10-dimensional SVD projection, provides a Bayesian posterior mean, uncertainty estimate, and per-document contribution rate at the query point. Fifth, geodesics in the knowledge space are obtained by minimizing a discrete Riemannian path energy derived from the SPH-induced metric tensor, using L-BFGS-B with seven deterministic initial-path candidates. We apply the formulation to a corpus of 20 papers in fiber-reinforced composite materials and aerospace structural mechanics, showing that the semantic map recovers meaningful research clusters, geodesic paths reveal natural conceptual bridges between distant topics, and SPH/GPR interpolation enables the generation of virtual knowledge: hypothetical paper abstracts describing unstudied but geometrically predicted research directions.

08.
arXiv (CS.CV) 2026-06-18

When AUC Misleads: Polarization-Aware Evaluation of Deepfake Detectors under Domain Shift

Recent advances in generative AI, such as diffusion models and face-swapping tools, have enabled the creation of highly realistic deepfakes, leading to real-world harms including financial fraud and non-consensual explicit content. In response, deepfake detection has become an active research area, with recent methods increasingly focusing on improving generalization to unseen manipulations. This is typically evaluated using the Area Under the ROC Curve (AUC) measured separately across multiple datasets. However, such an evaluation fails to reflect real-world scenarios where detectors face a mixture of data sources and varying artifact types. To address this limitation, we introduce a novel metric, Cross-dataset AUC (Cross-AUC) that averages per-domain AUCs with a measure of prediction polarization for taking into account the robustness to domain shift. The polarization extent is quantified by the Wasserstein Distance between class score distributions. Cross-AUC not only assesses the generalization capabilities of deepfake detectors under domain shifts more realistically, but it is also interpretable as it better explains the reason behind a drop in performance. Experiments performed on seven benchmark datasets demonstrate its practical relevance.

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

Statistical Mechanics and Symmetries of Non-Abelian Anyon Proliferation: From Deformation to Decoherence

arXiv:2606.12527v1 Announce Type: new Abstract: Topological quantum computation relies on braiding non-Abelian anyons, but requires the underlying topological order to survive imperfect state preparation and environmental noise. We show that the instability of topological order to wavefunction deformations and to decoherence, with the latter probed by syndrome distributions, are generically captured by stat-mech models whose symmetries naturally expose the corrupting anyonic excitations. As an example, we combine this framework with Monte-Carlo simulations to resolve the stability of $D_4$ topological order under deformations and quantum channels that proliferate multiple non-Abelian anyon species that individually are unable to condense. We show that beyond a finite threshold, proliferation of two non-Abelian anyon species parasitically condenses a shared Abelian-anyon fusion outcome, destroying the topological order. Our symmetry-based approach sharply differentiates the resulting trivial phase from that obtained by condensing all Abelian charges; in other words, the trivial phase "remembers" which anyons condensed. This framework provides a first step into identifying the relevant symmetry for optimal decoders, conditioned on syndrome measurements, of non-Abelian topological order.

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

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

11.
arXiv (CS.LG) 2026-06-16

From Tokens to Policy: Causal and Interpretable Heterogeneous Treatment Effects Identification

arXiv:2606.17010v1 Announce Type: new Abstract: Heterogeneous Treatment Effect (HTE) identification is crucial to explain the impact of an intervention and optimize our policies accordingly. Existing approaches trade expressivity for interpretability, but, if some active heterogeneity drivers are unmeasured, methods at both ends of this spectrum allow for spurious HTE characterization with no causal reading. In this work, we focus on controlled experiments and argue that an oracle HTE causal characterization via the latent interactors is now within reach, thanks to (i) more extensive pre-treatment measurements, i.e., multi-modal and multi-view, and (ii) scalable representations with minimal human supervision. We then re-frame HTE identification as a Markov-blanket discovery problem on a sufficient and aligned pre-treatment representation, and introduce Neural EXposure Interaction Search (NEXIS), an iterative procedure with provable and empirically validated consistent selection. We deploy NEXIS on two anti-poverty programs in Africa, augmenting each with satellite imagery capturing previously unmeasured environmental effect modifiers, leading to novel, interpretable and prescriptive guidelines to optimize the programs' next iterations.

12.
arXiv (CS.LG) 2026-06-18

Learning Augmented Exact Exponential Algorithms

arXiv:2606.18807v1 Announce Type: cross Abstract: The field of learning-augmented algorithms has demonstrated that machine-learned predictions can bypass worst-case lower bounds across a wide range of problems. So far, however, the focus has been almost exclusively on polynomial-time algorithms, where predictions improve competitive ratios, approximation guarantees, or running times. In this paper, we raise the question of whether predictions can push the frontier of exact exponential-time algorithms for NP-hard problems. We answer this question affirmatively by proposing a general approach that augments an entire family of state-of-the-art exact algorithms for a variety of subset selection problems. We show that a noisy predictor that is only marginally better than random guessing suffices to provably reduce the search space, and that the resulting runtime speedup scales smoothly with the prediction quality. Importantly, our algorithms require only pairwise independence of predictions or, alternatively, do not require the knowledge of the predictor's accuracy - both strictly weaker and more realistic settings than typically assumed.

13.
arXiv (CS.CV) 2026-06-11

TRON: Tracing Rays to Orchestrate a Neural Renderer for 3D Gaussian Reconstructions

We introduce TRON, a rendering framework that combines 3D Gaussian ray tracing with neural rendering to enable realistic and controllable rendering of real-world 3D scenes under novel lighting, dynamic object motion, object insertion, and material editing. Prior approaches that rely solely on physically based rendering (PBR) of Gaussian representations struggle to achieve realistic relighting due to imperfections in reconstructed geometry, material estimates, and light transport estimation. At the same time, neural rendering methods often lack an explicit scene representation, limiting their ability to support interactive editing with fine-grained manipulation. TRON bridges these two paradigms. We use intrinsic decomposition priors from a learned inverse rendering model to regularize the material properties of a Gaussian field, and repurpose a ray tracer to provide radiometric guidance rather than final pixels. By treating this output as a structured 3D scaffold, we empower a lightweight neural renderer to bridge the domain gap between shading-model constrained estimates and photorealistic output. Our key insight is that the combination of explicit 3D knowledge with robust material priors provides speed and controllability, while neural rendering enables the synthesis of photorealistic images. To support real-world scenarios, we train our neural renderer with a multi-stage strategy consisting of large-scale pretraining and targeted fine-tuning on a newly constructed dataset of 2.1M rendered synthetic and real-world frames from 3D reconstructions. TRON outperforms Gaussian-based relighting methods in realism, and prior neural renderers in editability and speed. To the best of our knowledge, TRON is the first method to enable practical interactive applications in captured 3D environments, offering realistic appearance under dynamic geometric, lighting and material conditions.

14.
bioRxiv (Bioinfo) 2026-06-10

ECMME: an atlas of selection pressures on the mammalian extracellular matrix reveals contrasting evolutionary dynamics

The extracellular matrix (ECM) is a fundamental metazoan innovation that provides structural support and regulatory cues essential for multicellular life. While core matrisome components are subject to strong functional constraints, their evolutionary dynamics at the molecular level remain incompletely characterized. Here, we present a comprehensive per-residue analysis of selection pressures across 272 human core matrisome proteins using high-quality orthologous sequences from up to 228 placental mammal species. We developed an automated pipeline integrating ortholog identification, codon-aware alignments, and site-specific selection analyses with the MEME and FUBAR methods from the HyPhy suite. Results reveal pervasive strong purifying selection across the matrisome, consistent with its structural and functional indispensability. This is accompanied by episodic positive selection and rarer pervasive positive selection, with collagens exhibiting significantly elevated episodic positive selection compared to glycoproteins and proteoglycans. To facilitate community access, we developed ECMME (ECM Molecular Evolution) browser, an intuitive open-access web resource that visualizes selection metrics plotted directly onto protein topologies. ECMME allows researchers to seamlessly browse and investigate the data, providing a powerful framework for interpreting functional sites. It is available online and requires no local installation or set-up (https://izzilab-ecmme.share.connect.posit.cloud/).

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

The Challenges of Balancing AI Compliance and Technological Innovations in Critical Sectors: A Systematic Literature Review

arXiv:2606.12423v1 Announce Type: cross Abstract: The rapid integration of artificial intelligence (AI) into critical infrastructure including healthcare, finance, energy, and defense, offers transformative benefits but also conflicts with evolving regulatory and governance frameworks. This paper presents a systematic literature review (SLR) to examine the challenges of balancing AI compliance and technological innovation across critical infrastructure sectors. The review follows established SLR guidelines to extract and synthesize insights from peer-reviewed articles, report, and institutional sources published between 2020-2025. The study identifies three interrelated challenges: fragmented regulations, excessive compliance burdens for smaller to medium enterprises (SMEs), and misaligned governance models. To address these challenges, the study highlights practical governance strategies, including risk-tiered regulation, compliance by design, and explainable AI, to support scalable and trustworthy AI deployment in critical sectors. Key contributions include a concise mapping of core AI-governance challenges and a conceptual diagram illustrating their overlap, as well as actionable strategies for policymakers and practitioner to harmonize oversight with innovation.

16.
Nature (Science) 2026-06-09

Scientists have a bad case of AI FOMO, <i>Nature</i> poll reveals

作者:

Almost half of the scientists who responded said that they feel broadly negative towards artificial intelligence, but they think that some tools are better than others. Almost half of the scientists who responded said that they feel broadly negative towards artificial intelligence, but they think that some tools are better than others.

17.
arXiv (CS.CL) 2026-06-16

The Dark Regulome: Disentangling Predictability from Regulation in Genomic Foundation Models

High-grade gliomas integrate into neural circuits through functional synapses with neurons, raising the question of which noncoding elements shape synaptogenic gene expression in tumor cells. The regulatory program written across the dark genome, what we call the $dark regulome$, is the natural substrate to probe, and sequence foundation models offer a zero-shot route through in-silico mutagenesis (ISM); yet likelihood-based scoring is tautologically coupled to local sequence predictability, leaving the regulatory interpretation underdetermined. Across three architecturally distinct foundation models (Caduceus-Ph, HyenaDNA, Enformer) and 30,448 dark genome elements at 92 glioma-relevant loci, we introduce a residualization-and-permutation diagnostic that separates predictability-driven from regulation-driven RIS variance. A sharp 10kb proximal-regulatory horizon survives every control we apply, but the LM-derived element-class hierarchy does not: a six-feature linear baseline matches Caduceus top-decile membership at AUC $= 0.985$. Cross-architecture decomposition cleanly separates a sequence-predictability layer (the two language models co-rank long well-predicted transposable elements) from a regulatory-output layer (Enformer alone retains residual cCRE-discriminative signal), with literally zero overlap between the two top-100 lists. Conservation, brain cis-eQTL, and STRING-PPI cross-checks then anchor what biology survives: top-100 elements across all three models are $3.3\times$ enriched per model for matching brain eQTLs ($p_\mathrm{emp} < 5\times 10^{-3}$), while a tempting transposable-element regulatory layer and a striking NRXN1+NLGN1 protein-pair convergence both fail proper permutation tests once those tests are constructed. We deliver the diagnostic as a general methodological tool for any ISM-based regulatory study.

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

Object Tokens as a Bridge Between Segmentation and Visual Question Answering in Robotic Surgery

Visual Question Answering (VQA) in robotic surgery, referred to as surgical VQA, requires high-level understanding of complex surgical scenes and the integration of visual perception with language reasoning, with the potential to support surgical training and intraoperative decision-making. Recent Vision-Language Models (VLMs) have shown promising performance through parameter-efficient fine-tuning; however, most existing approaches rely on coarse visual grounding, typically limited to bounding boxes, which fails to capture the fine-grained spatial structure of surgical objects. In this work, we propose a unified framework that jointly performs pixel-level segmentation and visual question answering within a single framework. Our approach integrates a VLM with a Segment Anything Model (SAM)-based decoder and represents scene elements as object tokens generated by the VLM. These object tokens guide answer prediction and are further projected to the SAM-based decoder to produce segmentation masks. By optimizing the object token embeddings through both segmentation and question answering objectives, the model learns spatially grounded representations that enhance visual reasoning while providing explicit pixel-level grounding. We evaluate the proposed method on the private RAMIE (Robot-Assisted Minimally Invasive Esophagectomy) dataset and the public EndoVis18 dataset, where it consistently outperforms baseline methods for surgical VQA. These results demonstrate that incorporating context-aware object tokens into vision-language models improves fine-grained surgical scene understanding.

19.
bioRxiv (Bioinfo) 2026-06-18

Bioinf-Farma: supervised integration of epitope prediction and recombinant protein developability for automated vaccine candidate prioritization

Vaccine antigen discovery requires prioritizing protein candidates according to both immunogenic potential and recombinant expression feasibility. These properties are typically evaluated using separate computational tools, requiring researchers to integrate heterogeneous outputs through ad hoc workflows. Here, we present BIOINF-farma, a modular platform integrating epitope prediction and developability assessment for rational antigen selection within a unified environment. Candidates can be submitted as amino acid sequences or three-dimensional structures. When experimental structures are unavailable, BIOINF-farma automatically searches for models in AlphaFold DB or performs structure prediction using Boltz-2, ensuring a standardized structural representation for downstream analyses. Antigenicity is quantified by combining structure-based conformational epitope signals (MLCE/REBELOT-BEPPE) and sequence-based linear epitope propensity scores (BepiPred 3.0) into a protein-level Antigenicity Score, with a classification threshold optimized on a manually curated validation dataset. Developability is evaluated through two supervised Random Forest meta-learners that integrate three solubility predictors (DeepSoluE, SoluProt, Protein-Sol) and three thermal stability predictors (TemStaPro, ProLaTherm, BertThermo), whose outputs are combined into an Expression Efficiency Score (EES). By integrating complementary predictive signals, the meta-learning framework achieves greater accuracy and robustness than individual predictors while maintaining performance across a broad range of sequence identities. The Antigenicity Score effectively discriminates antigenic from non-antigenic proteins with a large effect size, whereas EES successfully distinguishes soluble from insoluble outcomes on an independent panel of recombinant proteins expressed in Escherichia coli. BIOINF-farma jointly assesses antigenicity and expression feasibility within a single framework. Its modular architecture facilitates the incorporation of future predictive methods, while its web-based interface makes the full pipeline accessible to users without programming expertise, supporting rapid candidate triage in vaccine research and emerging pathogen responses.

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

Integral Formulation of QENDy for Robust Nonlinear System Identification

arXiv:2606.11629v1 Announce Type: cross Abstract: This manuscript proposes an integral formulation of the newly defined quadratic embedding method for identifying nonlinear systems (QENDy). In the original algorithm, trajectory data points along with their time derivatives are used. Methods for calculating time derivatives make the algorithm sensitive to noise. Our integral formulation does not use the time derivatives. This results in a more robust method to learn the dynamics.

21.
PLOS Computational Biology 2026-06-22

TCRBinder: Unified pre-trained language model with paired-chain synergy for predicting T-cell receptor binding specificity

作者:

by Weihe Dong, Qiang Yang, Long Xu, Xiaokun Li, Kuanquan Wang, Suyu Dong, Gongning Luo, Xianyu Zhang, Tiansong Yang, Xin Gao, Guohua Wang Deciphering how human T cells recognise peptide-HLA (pHLA) complexes underpins next-generation vaccines and personalised immunotherapies, yet extreme sequence diversity and paired-chains interdependence still hamper reliable in silico prediction of T-cell receptor (TCR) specificity. To overcome these hurdles, we built TCRBinder, a paired-chain-aware deep model with a multi-branch encoder that routes each molecular component through dedicated transformer-based modules to capture contextual signals in both HLA pseudo-sequences and antigenic peptides while simultaneously processing the TCR α and β chains. This design captures the synergistic interaction between paired chains to emulate peptide-HLA-TCR (PHT) interactions and expose residue-level contact motifs. Across PHT and peptide-TCR (pTCR) benchmarks, the model delivered state-of-the-art performance (AUC-ROC = 0.911, AUPR = 0.791 for the PHT task) and remained superior on multiple independent datasets. We tracked the dynamics of clonal expansion and, in a large SARS-CoV-2 repertoire containing completely unseen peptides, improved the AUC-ROC by up to 16.3% over the leading alternatives. Moreover, TCRBinder provided mechanistic insights by pinpointing contact hotspots and quantifying residue contributions to binding probability. These capabilities position TCRBinder as a versatile tool for rational antigen discovery, immunotherapy stratification, and neoantigen vaccine design.

22.
arXiv (CS.LG) 2026-06-16

Diffusion Offline Reinforcement Learning for Fair and Energy-Efficient UAV-Assisted Wireless Networks

arXiv:2606.16331v1 Announce Type: new Abstract: The integration of generative artificial intelligence with wireless communication and signal processing systems has opened new avenues for intelligent, data-driven decision-making in future 6G networks. This work proposes a diffusion soft actor-critic (Diffusion-SAC) approach that leverages offline reinforcement learning (RL) enhanced by denoising diffusion probabilistic models (DDPMs) to optimize trajectory and scheduling control in unmanned aerial vehicle (UAV) networks. While offline RL methods, such as conservative Q-learning (CQL), can learn from static datasets, they often struggle to generalize in low-data or dynamic conditions. To address this, we combine the robustness of CQL with the generative power of diffusion models, enabling expressive and signal-aware policy learning that generalizes beyond behavior policies. Applied to a UAV-assisted wireless network, the proposed framework minimizes transmission energy and improves fairness among devices. Simulations show that Diffusion-SAC outperforms standard offline RL baselines, achieving more stable convergence and higher rewards even with limited datasets. The method enhances data efficiency, reduces energy consumption, and increases throughput by more than 35 % compared to existing algorithms, demonstrating its potential for robust policy learning in next-generation wireless control systems.

23.
bioRxiv (Bioinfo) 2026-06-08

HydraMPP: A lightweight library for distributed massive parallel processing in Python - threading at scale.

We now exist in the era of massive datasets from genomics, large language models, and all the known knowledge of humanity right at our fingertips. Much of this data is becoming more accessible; however, processing such data remains an ongoing issue across systems including high performance computing (HPC) infrastructures. Massively parallel computing (MPP) has solved this using a divide and conquer approach by splitting workloads across independent nodes (i.e., central processing units (CPU) allowing for higher scaling of data). The main engine for this in python is Ray; however, it has many issues including a large code space, security issues, debugging opacity, and memory management issues. Here, we present HydraMPP, a lightweight, ease of use and utilization, with high auditability, and with SLURM ergonomics.

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

ConTex: Reformulating Counterfactual Generation For Time Series Forecasting

arXiv:2606.18049v1 Announce Type: new Abstract: Decision-making with deep learning-based time series forecasting requires not only accurate predictions but also actionable insights. However, current architectures do not inherently provide such information. Specifically, guidance is needed on how current conditions must be modified to shift from a predicted outcome to a desired future scenario. Counterfactual explanations provide a natural framework for this task, as they represent minimal input changes that alter the model's prediction, indicating when and how intervention is required. Existing approaches rely on instance-wise optimization, leading to inconsistency across instances, high computational costs, and limited applicability in real-time settings. To address these limitations, we reformulate counterfactual generation for time series forecasting as the problem of learning a globally consistent intervention strategy, allowing counterfactuals to be generated through a single shared function. We propose Counterfactual Time Series Explanations (ConTex), a model-agnostic, decomposed architecture comprising a temporal context encoder and a conditional encoder, followed by two heads that capture interventions in terms of temporal relevance and modification strength. This structure overcomes the instability and inconsistency of instance-based approaches by producing targeted, interpretable interventions across time and feature dimensions in a single forward pass, making it suitable for real-time applications. Across multiple forecasting architectures and benchmark datasets, ConTex achieves state-of-the-art validity while generating sparse counterfactuals that minimize the number of necessary interventions. Additionally, our approach reduces computational cost by at least 12-36x compared to instance-wise generation and supports real-time inference at approximately 0.007 seconds.

25.
arXiv (CS.AI) 2026-06-17

Rethinking Multimodal Fusion for Time Series: Text Modalities Need Constrained Fusion

arXiv:2603.22372v2 Announce Type: replace-cross Abstract: Recent advances in multimodal learning have motivated the integration of auxiliary modalities such as text or vision into time series (TS) forecasting. However, most existing methods provide limited gains, often improving performance only in specific datasets or relying on architecture-specific designs that limit generalization. In this paper, we show that multimodal models with naive fusion strategies (e.g., simple addition or concatenation) often underperform unimodal TS models, which we attribute to the uncontrolled integration of auxiliary modalities which may introduce irrelevant information. Motivated by this observation, we explore various constrained fusion methods designed to control such integration and find that they consistently outperform naive fusion methods. Furthermore, we propose Controlled Fusion Adapter (CFA), a simple plug-in method that enables controlled cross-modal interactions without modifying the TS backbone, integrating only relevant textual information aligned with TS dynamics. CFA employs low rank adapters to filter irrelevant textual information before fusing it into temporal representations. We conduct over 20K experiments across various datasets and TS/text models, demonstrating the effectiveness of the constrained fusion methods. Code is available at: https://github.com/seunghan96/cfa.