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

Branch-and-Browse: Efficient and Controllable Web Exploration with Tree-Structured Reasoning and Action Memory

Autonomous web agents powered by large language models (LLMs) show strong potential for performing goal-oriented tasks such as information retrieval, report generation, and online transactions. These agents mark a key step toward practical embodied reasoning in open web environments. However, existing approaches remain limited in reasoning depth and efficiency: vanilla linear methods fail at multi-step reasoning and lack effective backtracking, while other search strategies are coarse-grained and computationally costly. We introduce Branch-and-Browse, a fine-grained web agent framework that unifies structured reasoning-acting, contextual memory, and efficient execution. It (i) employs explicit subtask management with tree-structured exploration for controllable multi-branch reasoning, (ii) bootstraps exploration through efficient web state replay with background reasoning, and (iii) leverages a page action memory to share explored actions within and across sessions. On the WebArena benchmark, Branch-and-Browse achieves a task success rate of 35.8\% and reduces execution time by up to 40.4\% relative to state-of-the-art methods. These results demonstrate that Branch-and-Browse is a reliable and efficient framework for LLM-based web agents.

02.
Nature (Science) 2026-06-10

Structural basis for chaperone-guided assembly of RNA-induced silencing complex

The RNA-induced silencing complex (RISC), comprising an Argonaute (AGO) protein and a small RNA, is the central effector in RNA silencing. Small RNAs are loaded onto AGO as bulky duplexes in an HSP70- and HSP90-dependent process1–3, but the molecular mechanism remains poorly understood. Here we identify the human AGO–HSP90–p23 complex, which captures AGO in an RNA-free state, termed the AGO maturation complex (AMC). The purified AMC enables RNA loading and AGO folding, faithfully recapitulating de novo RISC assembly. Using cryogenic electron microscopy, we determined the structure of AMC bound to a microRNA duplex. In contrast to its conformation in the RISC, AGO adopts a highly open conformation in the AMC: the N domain and the RNA-binding module (PAZ–MID–PIWI) are fully detached and anchored to opposite sides of the HSP90 dimer, connected solely by the unfolded L1 linker. This arrangement exposes a positively charged cleft that accommodates an RNA duplex. AGO folding is facilitated by a small RNA duplex containing a 5′-terminal phosphate—but not by single-stranded RNAs—revealing a role for the RNA duplex as a chaperone-like cofactor that directs AGO domain assembly. These findings elucidate the RISC assembly mechanism and establish the AMC as a molecular tool for probing optimal RNA features and chemical modifications for the rational design of small interfering RNA therapeutics. Our study also sheds light on how chaperones, together with ligands, can guide the folding of client proteins. Structures of the AGO maturation complex reveal how chaperones and an RNA duplex drive assembly of the RNA-induced silencing complex.

03.
Nature (Science) 2026-06-24

Alternate RNA decoding results in stable and abundant proteins in mammals

Authors:

Amino acid substitutions may substantially alter protein stability and function1,2. However, the contribution of substitutions that arise from alternate translation (deviations from the genetic code) is unknown. Here to address this issue, we analysed deep proteomic, transcriptomic and genomic data from more than 1,000 human samples, including 6 cancer types and 26 healthy human tissues. This global analysis identified 60,803 fragmentation spectra corresponding to 8,746 unique substitutions in proteins derived from 1,767 genes, including 1,955 confidently localized sites. Some substitutions were shared across samples, whereas others exhibited strong tissue-type and cancer specificity. Notably, products of alternate translation were more abundant than their canonical counterparts for hundreds of proteins, which suggests that there is sense-codon recoding. Recoded proteins included transcription factors, proteases, signalling proteins and proteins associated with neurodegeneration. Mechanisms that contribute to substitution abundance included protein stability, codon frequency, codon–anticodon mismatches and RNA modifications. We also characterized how alternatively translated proteoform ratios vary across protein domains, tissue types and cancers. These ratios were positively associated with intrinsically disordered regions and genetic polymorphisms in the gnomAD database, although the polymorphisms could not account for the substitutions. The sequence, relative abundance and the tissue specificity of alternatively translated proteins were conserved between humans and mice. These results demonstrate the contribution of alternate translation to the diversification of mammalian proteomes and its association with protein stability, tissue-specific proteomes and disease. Alternate RNA decoding, an understudied process, leads to peptide sequence modifications that can have substantial functional effects on protein stability, tissue-specific proteomes and disease.

04.
arXiv (CS.AI) 2026-06-19

Evaluating and Enhancing Negation Comprehension in Remote Sensing MLLMs

arXiv:2606.20177v1 Announce Type: cross Abstract: Multimodal Large Language Models (MLLMs) have demonstrated remarkable success in various Remote Sensing (RS) tasks. However, their ability to comprehend negation remains underexplored, limiting deployment in real-world applications where models must explicitly identify what is false or absent, e.g., emergency responders need to locate non-flooded routes for evacuation. To comprehensively study this limitation, we introduce RS-Neg, the first benchmark to evaluate negation understanding across region-level to scene-level tasks. Specifically, we design an automated data generation pipeline for RS imagery, using LLMs to synthesize diverse negation queries, and introduce a dynamic visual focus module for verification. Our evaluation reveals that advanced RS MLLMs struggle with negation, exhibiting hallucinations and substantial performance degradation. To close this gap, we propose NeFo, a novel test-time learning method that explicitly incorporates the logical role of negation into the model optimization. Remarkably, using about 5\% unlabeled test samples, NeFo significantly improves the negation understanding of models and shows strong generalization to unseen tasks. Code and data will be released upon acceptance.

05.
arXiv (CS.LG) 2026-06-11

Analytic Bijections for Smooth and Interpretable Normalizing Flows

arXiv:2601.10774v2 Announce Type: replace Abstract: A key challenge in normalizing flows is finding expressive invertible scalar bijections. Existing approaches face trade-offs: affine transformations are smooth and analytically invertible but lack expressivity; monotonic splines offer local control but are only piecewise smooth and act on bounded domains; residual flows achieve smoothness but need numerical inversion. We introduce three families of analytic bijections that are globally smooth ($C^\infty$), defined on all of $\mathbb{R}$, and analytically invertible in closed form, combining the favorable properties of prior approaches. Beyond serving as drop-in replacements in coupling flows, where they match or exceed spline performance, we develop radial flows: a novel architecture using direct parametrization that transforms the radial coordinate while preserving angular direction. Radial flows exhibit exceptional training stability, produce geometrically interpretable transformations, and on targets with radial structure can achieve comparable quality to coupling flows with $1000\times$ fewer parameters. We provide comprehensive evaluation on 1D and 2D benchmarks, and demonstrate applicability to higher-dimensional physics problems through experiments on $\phi^4$ lattice field theory, where our bijections outperform affine baselines and enable problem-specific designs that address mode collapse.

06.
arXiv (CS.CL) 2026-06-24

An LLM-based Two-Stage Transformer Framework for Cross-Domain Bearing Fault Diagnosis with Limited Data

Bearing fault diagnosis faces critical challenges when dataset heterogeneity, operating condition variations, and limited labeled data occur simultaneously in industrial environments. Existing approaches address these issues in isolation and rely on implicit feature alignment, limiting effectiveness under concurrent challenges. This paper proposes a knowledge-guided two-stage transfer learning framework that employs a lightweight GPT-2-style Transformer with causal self-attention for hierarchical feature extraction from vibration signals, establishing explicit pathways where pre-trained encoder weights and fault prototype embeddings serve as knowledge carriers from multi-source pre-training to target adaptation. The framework addresses the dual-shift challenge through multi-source learning for generalizable representations, prototype-based knowledge modulation for target adaptation, and taxonomy-adaptive classification for seamless transfer across heterogeneous fault categories. Experimental validation on four real-world datasets demonstrates 92.61% average accuracy with only 10% labeled target data, outperforming state-of-the-art methods by 17.24 percentage points, establishing a practical pathway toward cost-effective predictive maintenance in Industry 4.0 applications.

07.
medRxiv (Medicine) 2026-06-23

Agentic Autodiscovery of Diastolic Dysfunction Phenotypes from Surface Electrocardiogram

Background: Left ventricular diastolic dysfunction (LVDD) is a major determinant of heart failure (HF), yet its assessment relies on multiparametric echocardiography, limiting scalability. We previously demonstrated that generative artificial intelligence (AI) can synthesize tissue Doppler imaging (TDI) waveforms from the 12-lead ECG. The growing complexity of candidate architecture creates a need for automated model-discovery frameworks. Objectives: To evaluate agentic AI-based auto-discovery for ECG-based LVDD assessment using either raw ECG or synthetic TDI waveforms. Methods: Two attention-based agentic AI architectures were developed using an automated large language model-driven refinement framework that optimized transfer-learning and multimodal architectures through autonomous proposal, validation, and selection of candidate model configurations. Development was performed in 1,011 paired ECG-echocardiography studies and externally validated in 983 patients using two reference frameworks: (i) data-driven phenogroups and (ii) the 2025 ASE Diastolic Function Guidelines. External validation was performed in CODE-15% (n=219,567) for HF-related mortality and EchoNext (n=35,718) for structural heart disease associations. Results: Despite the modest cohort size, the ECG-based agentic search achieved area under the receiver operating characteristic curve (AUCs) of 0.87 (95% CI: 0.85-0.89) and 0.83 (95% CI: 0.80-0.86) for phenogroup and guideline-based LVDD severity classification. Corresponding AUCs for the synthetic TDI-based model were 0.82 (95% CI: 0.80-0.85) and 0.80 (95% CI: 0.77-0.84), respectively. In large-scale external validation, both models stratified incident HF mortality with subdistribution hazard ratios ranging 5.5 to 9.5 (Gray's p

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

Human-like autonomy emerges from self-play and a pinch of human data

arXiv:2606.19370v1 Announce Type: cross Abstract: Self-play reinforcement learning has recently emerged as a way to train driving policies without any human data. It uses cheap, large-scale simulations to substitute expensive, large-scale human driving demonstrations. A key limitation of this approach is that policies trained through pure self-play can learn effective but alien driving conventions incompatible with people. Previous works attempt to mitigate such behavioral misalignments through extensive reward engineering and domain randomization, which are brittle and labor-intensive. Instead of completely discarding human demonstrations, our method treats them as a regularization objective on top of a minimal safe goal-reaching reward. Like the spice in a good stew, we find that a little human data goes a long way: our method uses only 30 minutes of human demonstrations, 2500x fewer than comparable imitation learning approaches. Resulting policies coordinate with held-out human trajectories and complete training in 15 hours on a single consumer-grade GPU. Videos and full source code are available at https://spiced-self-play.com/.

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

Building Social World Models with Large Language Models

Understanding and predicting how social beliefs evolve in response to events – from policy changes to scientific breakthroughs – remains a fundamental challenge in social science. Given LLMs' commonsense knowledge and social intelligence, we ask: Can LLMs model the dynamics of social beliefs following social events? In this work, we introduce the concept of the Social World Model (SWM), a general framework designed to capture how social beliefs evolve in response to major events. SWM learns state-transition functions for social beliefs by mining temporal patterns in social data and optimizing the evidence lower bound, without the need for explicit human annotations linking events to belief shifts, or for expensive census data. To evaluate SWM, we introduce a benchmark, SWM-bench, derived from real-world prediction markets, specifically Kalshi and Polymarket. SWM-bench includes over 12k data points for social belief prediction tasks spanning diverse domains such as politics, finance, and cryptocurrency. Our experimental results show that SWM significantly outperforms time-series foundation models, achieving state-of-the-art results on Kalshi data and demonstrating competitive performance on Polymarket data, while offering interpretable insights into the underlying mechanisms of social belief dynamics.

10.
medRxiv (Medicine) 2026-06-22

Development of a Novel Risk Prediction Model for Rheumatoid Arthritis-Associated Interstitial Lung Disease (RA-ILD): A Longitudinal Study

Background: Interstitial lung disease (ILD) is one of the most common and potentially most devastating extra-articular complication of rheumatoid arthritis (RA) and is associated with substantial morbidity and mortality. However, reliable tools for the early identification of ILD in patients with RA remain limited. This study aimed to identify plasma protein biomarkers of RA-ILD and develop an interpretable machine learning model for risk prediction using data from the UK Biobank. Methods: We first evaluated the association between baseline RA and the risk of incident ILD in the UK Biobank using Cox proportional hazards models. Mendelian randomization analysis was then performed to investigate the potential causal relationship between RA and ILD. Finally, we analyzed 2,920 plasma proteins measured using the Olink platform in 781 eligible RA patients. Proteins associated with ILD risk were identified using Cox proportional hazards models and subsequently used to construct eight machine learning models. Model performance was assessed using the receiver operating characteristic curve (ROC) and decision curve analysis. The best-performing model was further interpreted using Shapley additive explanations (SHAP) to evaluate feature importance. Results: Compared with participants without RA, Patients with baseline RA had a significantly higher risk of developing ILD (Hazard ratio: 4.425, 95% CI: 3.549,5.518). The MR supported a potential causal association between RA and ILD (Odds ratio: 1.227, 95% CI: 1.121,1.343). Among the eight machine learning models, the CatBoost model showed the best performance, achieving an area under the curve (AUC) of 0.884 (95% CI: 0.773,0.996). The SHAP analysis identified LAG3, NPC2, and LAMP3 are the three most important plasma protein predictors of ILD development in patients with RA. Conclusion: Plasma proteomics combined with machine learning may provide a promising approach for identifying biomarkers and predicting ILD risk in patients with RA. LAG3, NPC2, and LAMP3 may serve as candidate biomarkers for RA-ILD and warrant further validation. Keywords: Rheumatoid arthritis, Interstitial lung disease, Mendelian randomization, Machine learning, Plasma proteins.

11.
arXiv (CS.CL) 2026-06-15

Dialogue SWE-Bench: A Benchmark for Dialogue-Driven Coding Agents

AI coding agents have rapidly transformed software engineering, powering widely used interactive coding assistants. Despite their interactive real-world use, existing benchmarks evaluate them as fully-autonomous systems. In this work, we introduce Dialogue SWE-Bench, an automatic benchmark dataset for evaluating the ability of coding agents to resolve real-world software engineering problems through dialogue with a user. We design a novel, persona-grounded user simulator to support our task evaluation, and augment our task evaluation with automatic evaluations of dialogue quality. We also propose a new schema-guided agent, aimed at improving the dialogue capabilities of off-the-shelf coding agents, which improves over strong baselines by 3-14%. Our results indicate that better coding models do not always correspond to better dialogue models, suggesting that dialogue capability is a distinct and currently understudied dimension of coding agent performance.

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

Data-Driven Decoding of Russell's Circumplex Model of Affect

Affective computing increasingly relies on deep learning to represent emotions, yet latent spaces often remain opaque, high-dimensional black boxes. This paper investigates whether Transformers' embeddings recover the geometric regularities of Russell's circumplex model. We unify two complementary experiments testing the hypothesis that, after training models on text and speech, their resulting latent spaces encode a topology consistent with valence-arousal and reproduce human-like neighborhood relations. Specifically, we evaluate deep representations extracted from Transformer-based text (RoBERTa) and speech (wav2vec 2.0) encoders, along with a multimodal Transformer fusion architecture, across naturalistic datasets like MSP-Podcast and controlled LLM-generated stimuli. Our analysis reveals that multimodal fusion of text and audio yields perfect topological alignment with Russell's primary emotion ordering. Furthermore, in a zero-shot setting using generic text embeddings, projected fine-grained emotion terms fall close to their established human-mapped coordinates. Our contribution is a novel, data-driven framework for validating emotion models, demonstrating that Russell's circumplex structure is intrinsically encoded in the embeddings of these modalities rather than being solely an artifact of human labeling, thereby bridging the gap between psychological theory and representation learning.

13.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).

14.
bioRxiv (Bioinfo) 2026-06-18

Structure Bioinformatics of Eight Human ATP Synthase Fo Subunits and Their AlphaFold3-Predicted Water-Soluble QTY Analogs

Human mitochondrial ATP synthase is an essential rotary motor enzyme that produces most of the cellular ATP through oxidative phosphorylation. Its membrane-embedded Fo sector contains highly hydrophobic transmembrane subunits that are challenging to study in aqueous environments without detergents. This study explores whether applying the QTY code can reduce the hydrophobicity of selected ATP synthase Fo subunits while preserving their overall molecular structures. We applied the QTY code to eight human ATP synthase Fo subunits: ATP6, ATP8, ATPK, ATP68, ATPMK, AT5G1, AT5G2, and AT5G3. Hydrophobic amino acids leucine (L), isoleucine (I), valine (V), and phenylalanine (F) in transmembrane regions were systematically replaced with hydrophilic glutamine (Q), threonine (T), and tyrosine (Y). Four native subunits with available CryoEM structures from human ATP synthase (PDB: 8H9S) were superposed with their AlphaFold3-predicted QTY analogs. The native ATP synthase Fo subunits superposed well with their respective QTY analogs. For the CryoEM-native comparisons, RMSD values ranged from 0.565[A] to 2.546[A]. For the AlphaFold3-native comparisons of subunits without CryoEM structures, RMSD values ranged from 0.204[A] to 0.297[A]. Despite substantial QTY substitutions in the transmembrane regions, ranging from 38.89% to 50.79%, the QTY analogs retained similar overall folds, molecular weights, and isoelectric points. Hydrophobic surface analysis showed that the QTY analogs had reduced hydrophobic patches compared with their native counterparts, with average hydrophobicity decreasing from 0.2959 in native proteins to -1.1023 in QTY analogs. These structural bioinformatics studies suggest that the QTY code can be applied to ATP synthase Fo subunits to generate more hydrophilic, potentially water-soluble analogs while preserving overall structural similarity. These results extend the application of the QTY code to the membrane-embedded Fo sector of ATP synthase and provide a foundation for future experimental studies testing whether these QTY analogs can be expressed, purified, and evaluated for assembly or proton-transfer-related functions.

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

Risk-Aware LLM Agents for Geospatial Data Retrieval: Design and Preliminary Adversarial Evaluation

We present an LLM-driven framework for retrieving remote sensing data from cloud-based geospatial catalogues using natural language queries. The system converts user intent into structured API calls, enabling efficient access to satellite imagery and environmental datasets. The architecture integrates three agents: Guardrail for safety and policy enforcement, General-QA for intent interpretation, and Recommender-Analyst for schema-aware API call generation. This coordinated design ensures reliable, semantically aligned interaction with external data services. The modular framework is portable across platforms through API schema substitution and supports applications in environmental monitoring, disaster response, and climate analysis. It establishes a scalable interface between user intent and geospatial infrastructure, enabling streamlined and automated Earth observation workflows. Preliminary experiments under adversarial multi-turn settings show that prompt-level safety instructions improve robustness, although rare high-impact failures persist in API manipulation scenarios and highlight the need for adaptive, system-level defenses that balance safety, usability, and cost efficiency, which motivates the use of our intercept-level Guardrail agent.

16.
medRxiv (Medicine) 2026-06-24

Screen-Free Haptic Breathwork with HRV-Adaptive Control, Pilot Outcomes and System Design

Vayu is a mobile breathwork system comprising an iOS companion app and Apple Watch application that delivers slow, resonant breathing using screen-free haptic cues, HRV-adaptive pacing, and reflective journaling grounded in Patanjali's five states of mind. The watchOS component provides tactile phase guidance and real-time biometric sensing (heart rate, HRV), while the iOS interface supports analytics and personalized recommendations. In a 4-6-week naturalistic pilot involving 199 adults (ages 22-65) across Canada, the United States, and India, participants engaged in daily 5-10-minute sessions guided by on-wrist haptics. Average adherence was 4.1 +/- 2.3 sessions per week, with 71% of active users maintaining at least 3 sessions per week. By week four, perceived stress (PSS-10) decreased by 2.5 points, resting heart rate declined by 7.4 bpm, and HRV increased by a median of 28.6% relative to baseline, accompanied by mood improvements. No adverse events were reported. HRV metrics are derived from Apple Watch PPG-based proxies and interpreted as relative trends. These findings suggest Vayu is effective and well-tolerated, demonstrating strong engagement and early efficacy signals.

17.
arXiv (quant-ph) 2026-06-16

Experimental Observation of Dynamical Phase Transitions in a Dephased Photonic Quantum Walk

arXiv:2606.15935v1 Announce Type: new Abstract: Dynamical phase transitions in open quantum systems govern how non-equilibrium states relax toward a stationary state. We study these transitions experimentally using a discrete-time photonic quantum walk on a three-node graph. A tunable synthetic gauge flux and calibrated dephasing allow us to control time-reversal symmetry and the detailed balance properties of the effective Markovian dynamics. With detailed balance, we observe a first-order dynamical phase transition marked by a crossing of real Liouvillian eigenvalues. When detailed balance is broken, we observe a second-order dynamical phase transition at an exceptional point where eigenvalues and eigenvectors coalesce. By progressively reducing the dephasing strength, we track the crossover toward the quantum-coherent regime and determine that the transitions persist down to a finite threshold. Our results link Liouvillian spectral topology to relaxation criticality and demonstrate a controllable platform for engineered dissipative dynamics.

18.
bioRxiv (Bioinfo) 2026-06-22

HTS-Oracle X: AI-Guided Prospective Discovery of Small Molecule Immune Checkpoint Binders

Targeting immune checkpoint protein-protein interactions (PPIs) using small molecules remains limited by the shallow, featureless binding surfaces of co-stimulatory and co-inhibitory receptors and the characteristically low hit rates of conventional high-throughput screening against these interfaces. Here we report HTS-Oracle X, a multimodal deep learning platform that integrates bidirectional cross-attention fusion of ChemBERTa SMILES embeddings with extended RDKit descriptors, trains on continuous biophysical binding signals rather than binary labels, and employs Monte Carlo Dropout uncertainty quantification for uncertainty-adjusted compound selection. Trained on 45,760 Dianthus TRIC-screened compounds per target under scaffold-aware cross-validation, HTS-Oracle X was applied prospectively to a 100,160-compound Enamine library against CD28, TIM-3, and VISTA. From 150 model-selected compounds, 45 dose-response confirmed binders were identified (30.0% overall hit rate), yielding enrichment factors of 234-408x over experimentally established random prospective baselines and 16 sub-micromolar hits. The top hits, HX-CD28-1 (KD = 233 nM), HX-TIM3-1 (KD = 249 nM), and HX-VISTA-1 (KD = 345 nM), demonstrated on-target functional activity in immune cell and tumor co-culture assays. HTS-Oracle X represents a scalable AI-guided framework for small molecule discovery against non-enzymatic immune checkpoint targets.

19.
arXiv (CS.AI) 2026-06-12

Two-Layer Linear Auto-Regressive Models Estimate Latent States

arXiv:2606.12691v1 Announce Type: cross Abstract: Auto-regressive models have emerged as powerful tools for sequential data, from language to video. Understanding how and why these models learn latent representations remains an open theoretical question. In this work, we demonstrate that when trained by empirical risk minimization on data from partially observed linear dynamical systems, two-layer linear auto-regressive models naturally learn to approximate Kalman filtering. In particular, we show that the learned hidden representation coincides, up to a similarity transformation, with the state estimates produced by the optimal (Kalman) filter, even though the model has no explicit knowledge of the underlying dynamics or state. The result follows from three main insights. First, we establish that the Kalman filter is well approximated by an auto-regressive model with bounded truncation error. Second, we show that despite non-convexity, the two-layer optimization landscape is benign, i.e., all stationary points are either strict saddles or global minima. Finally, as our main contributions, we provide finite-sample guarantees on prediction error, parameter estimation error, and latent state recovery. Numerical simulations support the theoretical results and demonstrate that the latent representations of auto-regressive models recover state estimates.

20.
arXiv (CS.LG) 2026-06-15

Where Black-box Drug-Target Interaction Prediction Models Look: Cross-Method Explainability

arXiv:2606.14245v1 Announce Type: new Abstract: Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque. We present an interpretability audit of BridgeDPI architecture on three different datasets including Gao, Human, and C.elegans. This study combines gradient-based attributions – integrated gradients, saliency, layer-wise relevance propagation, SmoothGrad, and SmoothGrad-IG – with feature-wise occlusion ablation and strict intersection consensus across methods to reduce single-explainer bias. We summarize sensitivity and signed effects at raw inputs, at the bridge similarity scaffold, and through the graph convolution, including edge-level sensitivities and targeted edge removals. The results show that explainability is most informative when treated as model criticism: it reveals modality dominance, padding and special-token artifacts, dataset-dependent cooperative versus suppressive effects across layers, and chemistry-consistent fragment and composition motifs where methods agree. These analyses do not substitute for structural or experimental ground truth, yet they can provide testable hypotheses for downstream validation in computational drug discovery pipelines. More broadly, applying modern XAI to contemporary DTI/DTA models is still an early pass over the rich structure implicit in trained weights and data – yet even this first layer of scrutiny already helps researchers relate predictions to drug- and target-side representations and to prioritize external validation.

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

Operator Calculus for Population-Based Optimization: A Mean-Field Convergence Theory

arXiv:2606.14289v1 Announce Type: cross Abstract: Population-based and distributional optimization methods, from evolution strategies and consensus-based optimization to covariance-matrix adaptation and stochastic gradient methods viewed as distributional dynamics, are widely used for nonconvex or black-box problems, yet their convergence analyses remain fragmented across algorithm-specific techniques. We introduce an operator calculus in which a broad class of such methods, after choosing an appropriate state space and, where necessary, augmenting the state by memory or strategy variables, is described as a composition of three elementary operators (mutation, selection, and recombination) acting on probability measures. Under explicit stability and regularity conditions, the composite operator admits a pre-generator whose continuous-time limit is a transport-reaction-jump (TRJ) PDE that preserves the operator splitting. On this foundation we establish a modular Lyapunov principle. If a state-space Lyapunov function both dissipates under the full generator and controls the relevant search-space gauges, then the state-space Lyapunov functional and the induced search errors decay exponentially. The additive generator structure allows dissipation estimates to be assembled operator by operator, providing a toolkit for certifying convergence of composite mean-field algorithms.

23.
arXiv (CS.AI) 2026-06-24

Does Mixture-of-Experts Actually Help Inference on Consumer and Edge Hardware? An Empirical Study

arXiv:2606.21428v2 Announce Type: replace-cross Abstract: Mixture-of-Experts (MoE) language models are often described as ideal for resource-constrained inference. Each token activates only a small subset of experts, so the per-token compute cost, in floating-point operations (FLOPs), resembles that of a much smaller dense model. Whether that FLOP advantage survives in practice is far less clear. We ask whether MoE models actually run faster and cheaper than comparable dense models on consumer-grade and edge hardware. We benchmark OLMoE-1B-7B (1.3 B active of 6.9 B total) against three dense baselines on an Apple M2 Pro and an NVIDIA Jetson Orin Nano 8 GB through \texttt{llama.cpp}, measuring throughput, memory, and on-device energy. The answer is device-dependent: OLMoE's active-parameter advantage is only partly realised on the laptop (~10% behind the same-active Llama-3.2-1B) and erodes on the edge device (~31% behind, at 2.1$\times$ the energy per token, with peak memory at the 8 GB ceiling). Patching \texttt{llama.cpp} to time the decode graph node-by-node shows routing accounts for under 9% of MoE-block compute on the cleaner edge backend, so the gap reflects total-parameter memory footprint, expert dispatch, and KV-cache pressure rather than routing. The implication is that on bandwidth-bound edge hardware, inference cost tracks total parameters, not active ones, and sparse activation does not buy back what the device is constrained on. These findings are bounded to one MoE model at this parameter scale and two devices, and we release the full measurement harness and per-run data.

24.
Science (Express) 2026-06-04

Long-range extended chains arising from polymerization-driven spontaneous assembly | Science

Authors: Unknown Author

A central challenge for conjugated polymers is to achieve long-range order while remaining solution-processable, which is essential for matching the electrical performance of their counterparts of crystalline inorganic semiconductors. Here we show that n-doped poly(benzodifurandione) (n-PBDF) can undergo polymerization-driven spontaneous assembly (PSA), in which chain growth, chemical doping, and structural ordering are intrinsically coupled, yielding long-range chain extension over hundreds of nanometers. We reveal that the spontaneously formed n-PBDF nanoribbons arise from a self-initiated, convergent growth mechanism driven by cooperative monomer–polymer interactions and stabilized by proton-coupled duplex chains and the polymer’s intrinsic polyelectrolyte character. With long-range extended chains in the nanoribbons, the aligned n-PBDF thin films demonstrate metallic-level conductivity (>10 4 Siemens per centimeter).

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

Actionable Activation Directions for Detecting and Mitigating Emergent Misalignment Across Language Model Families

Fine-tuning language models on insecure code induces emergent misalignment with poorly understood internal structure. We investigate whether this misalignment corresponds to a causally actionable activation-space direction shared across architectures. Across four instruction-tuned model families (Qwen2.5-1.5B, Gemma-2-2B, Llama-3.2-1B, Ministral-3-3B) finetuned identically, a difference-in-means direction achieves 99.6% separation of aligned and misaligned activations at each model's final layer. Causal steering by subtracting this direction reduces code spillover by 21-51 points, while a secure-code control confirms content specificity. Cross-architecture transfer via ridge regression maps yields large behavioral suppression (up to 46 points) but fails specificity controls as random and orthogonal directions perform comparably. We identify a two-tier specificity structure: within-model directions are causally specific and actionable; cross-model directions are causally real but non-specific. An asymmetric transfer topology emerges, with Gemma and Qwen acting as geometric donors and Llama as a receiver. These findings define the limits of linear cross-architecture correction and recommend within-model probing for auditing.