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01.
arXiv (CS.LG) 2026-06-16

QuantKAN: A Unified Quantization Framework for Kolmogorov Arnold Networks

arXiv:2511.18689v3 Announce Type: replace Abstract: Kolmogorov–Arnold Networks (KANs) replace linear weights with spline-based functions, offering strong expressivity but posing challenges for low-precision deployment due to heterogeneous parameter distributions. We introduce QuantKAN, the first unified framework for quantization-aware training (QAT) and post-training quantization (PTQ) of KANs. The framework employs branch-aware quantizers for base and spline parameters and extends modern QAT and PTQ methods to spline-based layers across EfficientKAN, FastKAN, PyKAN, and KAGN. Experiments on MNIST, CIFAR-10/100, TinyImageNet, and ImageNet provide the first unified QAT/PTQ KAN benchmarks and show that DSQ is the most robust QAT method at aggressive low-bit settings, while GPTQ is the strongest PTQ method at moderate precision. Sensitivity analyses reveal architecture-specific failure modes: spline/basis parameters dominate in FastKAN, while base or scaling parameters dominate in EfficientKAN, GRAM, and PyKAN. Vivado HLS estimates on a Xilinx UltraScale+ device further suggest up to 3.32$\times$ throughput and 7.7$\times$ lower estimated dynamic energy per inference under W4A4, exposing a residual basis-evaluation tax that motivates basis-aware microarchitecture. QuantKAN is available at https://github.com/OSU-STARLAB/QuantKAN/.

02.
arXiv (CS.AI) 2026-06-16

RoboPIN: Grounded Embodied Reasoning via Pinned Chain-of-Thought

arXiv:2606.15753v1 Announce Type: new Abstract: Embodied reasoning requires models to perceive task-relevant objects and spaces in physical environments and maintain consistent visual grounding throughout multi-step reasoning. However, current vision-language models rely on text-only or coordinate-augmented chain-of-thought, where entity references remain implicit and ambiguous. This may cause the reasoning process to decouple from visual evidence, entity references to drift across steps, and a causal disconnection between the reasoning trajectory and the final answer, with these problems further amplified in multi-view scenarios due to cross-view appearance changes. To address these issues, we propose Pinned Chain-of-Thought (\pincot{}), a structured reasoning paradigm that pins every reasoning step to visual evidence. \pincot{} introduces the concept of \reasoninganchor{}, which binds each task-relevant entity to a structured visual anchor with entity name, unique identity, view index, and spatial grounding, enabling consistent entity tracking across reasoning steps and views. We build a fully automated data generation pipeline to construct \dataset{}, a high-quality \pincot{}-formatted reasoning dataset. We then train \method{} through three-stage post-training that progressively injects embodied knowledge, structured reasoning ability, and process-supervised alignment, with rewards that directly constrain both anchor localization and identity consistency during reasoning. On 14 benchmarks covering embodied spatial reasoning, multi-view reasoning, and pointing, \method{} with only 4B parameters consistently outperforms 7B level open-source embodied models, achieving a 12\% average improvement over the strongest 7B baseline, Mimo-Embodied. Further analysis shows that \pincot{} improves grounding accuracy and cross-step identity consistency, validating the effectiveness of process supervision.

03.
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.

04.
arXiv (CS.LG) 2026-06-18

Clustering and Pruning in Causal Data Fusion

arXiv:2505.15215v3 Announce Type: replace-cross Abstract: Data fusion, the process of combining observational and experimental data, can enable the identification of causal effects that would otherwise remain non-identifiable. Although identification algorithms have been developed for specific scenarios, do-calculus remains the only general-purpose tool for causal data fusion, particularly when variables are present in some data sources but not others. However, approaches based on do-calculus may encounter computational challenges as the number of variables increases and the causal graph grows in complexity. Consequently, there exists a need to reduce the size of such models while preserving the essential features. For this purpose, we propose pruning (removing unnecessary variables) and clustering (combining variables) as preprocessing operations for causal data fusion. We generalize earlier results on a single data source and derive conditions for applying pruning and clustering in the case of multiple data sources. We give sufficient conditions for inferring the identifiability or non-identifiability of a causal effect in a larger graph based on a smaller graph and show how to obtain the corresponding identifying functional for identifiable causal effects. Examples from epidemiology and social science demonstrate the use of the results.

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

Orchestra-o1: Omnimodal Agent Orchestration

The recent success of agent swarms has shifted the paradigm of large language model (LLM)-based agents from single-agent workflows to multi-agent systems, highlighting the importance of agent orchestration for task decomposition and collaboration. However, existing orchestration frameworks are limited to a narrow set of modalities and struggle to generalize to more complex settings where heterogeneous modalities coexist and interact. This limitation becomes particularly pronounced in omnimodal scenarios, where tasks require the unified understanding and coordination of diverse inputs such as text, image, audio, and video. In this work, we propose Orchestra-o1, an omnimodal agent orchestration framework designed to support efficient agent collaboration across multiple modalities. Orchestra-o1 introduces a unified orchestration mechanism that enables modality-aware task decomposition, online sub-agent specialization, and parallel sub-task execution. This scalable design allows agent systems to effectively tackle complex real-world tasks involving heterogeneous information sources, surpassing the second-best approach by 10.3% accuracy on the OmniGAIA benchmark. Furthermore, we introduce decision-aligned group relative policy optimization (DA-GRPO), an efficient agentic reinforcement learning approach for training Orchestra-o1-8B, which also achieves state-of-the-art performance against all existing open-source omnimodal agents.

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

TokaMark: A Comprehensive Benchmark for MAST Tokamak Plasma Models

arXiv:2602.10132v3 Announce Type: replace-cross Abstract: Development and operation of commercially viable fusion energy reactors such as tokamaks require accurate predictions of plasma dynamics from sparse, noisy, and incomplete sensors readings. The complexity of the underlying physics and the heterogeneity of experimental data pose formidable challenges for conventional numerical methods, and highlight the promise of modern data-native approaches. A major obstacle in realizing this potential is, however, the lack of curated, openly available datasets and standardized benchmarks. Existing fusion datasets are scarce, fragmented across institutions, facility-specific, and inconsistently annotated, which limits reproducibility and prevents a fair and scalable comparison of AI approaches. In this paper, we introduce TokaMark, a structured benchmark to evaluate AI models on real experimental data collected from the Mega Ampere Spherical Tokamak (MAST). TokaMark provides a comprehensive suite of tools designed to unify access to multi-modal fusion data and standardize evaluation protocols. The benchmark includes a curated list of 14 tasks spanning a range of physical mechanisms, exploiting a variety of diagnostics and covering multiple operational use cases. A baseline model is provided to facilitate transparent comparison and validation within a unified framework. By establishing a unified benchmark, TokaMark aims to accelerate progress in data-driven AI-based plasma modeling, contributing to the broader goal of achieving sustainable and stable fusion energy. The dataset, benchmark, documentation, and tooling are open-sourced under https://github.com/UKAEA-IBM-STFC-Fusion-FMs/tokamark_baseline.

07.
arXiv (quant-ph) 2026-06-12

Stable, bidirectional electro-optic transduction in thin film lithium tantalate

arXiv:2606.12726v1 Announce Type: new Abstract: Efficient and stable microwave-optical transduction is a key enabling technology for distributed superconducting quantum computing and heterogeneous quantum networks. Electro-optic transducers based on thin-film lithium niobate (TFLN) have shown strong promise, but demonstrations to date have been limited by various factors such as low frequency bias drift, low efficiency, fabrication complexity, and scalability. Here we demonstrate the first integrated electro-optic microwave-optical transducers realized in thin-film lithium tantalate (TFLT), a material platform offering Pockels nonlinearity comparable to TFLN together with improved bias stability and high-power handling. We fabricate superconducting microwave resonators coupled to tunable photonic-molecule optical resonators using wafer-scale deep ultraviolet lithography, offering high-throughput production of hundreds of devices per wafer. Across six devices we observe coherent bidirectional conversion between C-band optical photons and 4.9-5.5 GHz microwave photons, with measured on-chip efficiencies and inferred single-photon coupling rates g_0/2{\pi} ~ 1 kHz consistent with theory. Continuous operation over multiple days is achieved using a static bias field with minimal feedback, demonstrating a major operational advantage. We further characterize optical loss statistics, microwave resonator performance, and optically induced added noise under pulsed pumping, finding less than one added photon for 100 microsecond pulses at the highest measured efficiencies. These results establish TFLT as a scalable and robust electro-optic platform for future quantum interconnects and modular quantum processors.

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

AI Contagion in Social Networks

arXiv:2606.15206v1 Announce Type: cross Abstract: We study how artificial intelligence (AI) interacts with social communication networks to shape the stability of collective knowledge. Agents exchange information through a network while receiving AI-generated content, and AI systems retrain on the aggregate social information they influence. This interaction generates two feedback forces: an AI contagion channel, through which distortions diffuse across the network, and an AI social distortion multiplier, through which retraining amplifies past errors. Despite the high dimensionality of the environment, we show that the long-run behavior of the system admits a two-dimensional representation whose spectral radius determines whether AI-mediated information systems are dynamically stable or unstable. We characterize a sharp regulatory frontier identifying the minimum filtering required for stability and show how network topology shapes systemic informational risk.

09.
arXiv (CS.CL) 2026-06-15

GitOfThoughts: Version-Controlled Reasoning and Agent Memory You Can Replay, Diff, and Merge

Large language model (LLM) reasoning is ephemeral: chains of thought vanish with the context window, pruned search branches leave no record, and memory buffers cannot be diffed, merged, or audited. Every other complex software process (code, infrastructure, data, experiments) is version-controlled; reasoning is not. We introduce GitOfThoughts, which stores an agent's reasoning tree as a git repository: every scored thought is a commit, scores are notes, outcomes are tags, and retrieval is "git log" over the agent's own history. This makes reasoning replayable, auditable, and mergeable across agents at near-zero engineering cost. We then ask the harder question: does memory, in any substrate, actually improve accuracy? Across five substrates (none, markdown, vector, graph, git), two benchmarks, two model scales, and pre-registered replications, the answer for novel problems is no. No memory format reliably helps, and a promising early result collapsed under its own pre-registered replication. Memory pays only above what we call the copyability threshold: when the retrieved case is a near-duplicate of the current problem (similarity >~ 0.8), accuracy jumps sharply; below it, nothing. The gain is answer retrieval, not method transfer: a 4.5x larger model doubles the near-duplicate payoff yet still cannot extract a transferable method from a worked example. The only general lever we find is test-time sampling. The case for git-as-substrate is therefore auditability, provenance, and mergeability at accuracy parity. We document a retracted result and a refuted hypothesis to model the evaluation standard we hold ourselves to.

10.
arXiv (CS.CV) 2026-06-15

Enhancing Underwater Light Field Images via Global Geometry-aware Diffusion Process

This work studies the challenging problem of acquiring high-quality underwater images via 4-D light field (LF) imaging. To this end, we propose GeoDiff-LF, a novel diffusion-based framework built upon SD-Turbo to enhance underwater 4-D LF imaging by leveraging its spatial-angular structure. GeoDiff-LF consists of three key adaptations: (1) a modified U-Net architecture with convolutional and attention adapters to model geometric cues, (2) a geometry-guided loss function using tensor decomposition and progressive weighting to regularize global structure, and (3) an optimized sampling strategy with noise prediction to improve efficiency. By integrating diffusion priors and LF geometry, GeoDiff-LF effectively mitigates color distortion in underwater scenes. Extensive experiments demonstrate that our framework outperforms existing methods across both visual fidelity and quantitative performance, advancing the state-of-the-art in enhancing underwater imaging. The code will be publicly available at https://github.com/linlos1234/GeoDiff-LF.

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

LADBench: A Benchmark for Logical Fault Detection in Images

Large Vision Language Models (VLMs) excel at visual question answering and semantic grounding, but their capacity for autonomous logical reasoning remains underexplored. Existing anomaly benchmarks emphasize visual errors or direct prompting rather than the physical and social common sense needed for open-world deployment. To address this, we introduce LAD-bench, a benchmark of more than 1,000 curated synthetic images with logical anomalies across four domains: Residential, Urban, Collaborative, and Nature. We further propose a Tiered Prompting Protocol based on progressive disclosure, which measures how much explicit assistance a model needs to localize and reason about a logical fault. Evaluating leading foundation models reveals substantial weaknesses: even the best achieves only 70.11% overall accuracy, showing that implicit logical fault detection remains unsolved. Crucially, models often fail to identify anomalies even after receiving explicit hints in deeper tiers. By surfacing these limitations in sequential multimodal reasoning, LAD-Bench offers a rigorous framework for advancing the safety, reliability, and cognitive alignment of autonomous visual systems. Dataset and Code: https://huggingface.co/datasets/SahasraK/LADBench

12.
arXiv (quant-ph) 2026-06-17

Dimension-Free Approximate Tensorization of Quantum Hypercontractivity for Qudit Depolarizing Semigroups

arXiv:2606.17729v1 Announce Type: new Abstract: We prove almost tensorization for hypercontractivity and logarithmic-Sobolev constants for a class of reversible quantum Markov semigroups satisfying the positive off-diagonal scaling (PODS) property. This class includes qubit examples and generalized depolarizing semigroups with respect to full-rank states in arbitrary finite dimensions. For any such semigroup $(\Phi_t)_{t\ge 0}$ and every tensor power $n$, we show that the log-Sobolev constant of the product semigroup $\Phi_t^{\otimes n}$ is at least $2/(3\ln 2)$, approximately 0.96, times the log-Sobolev constant of the single-site semigroup $\Phi_t$, independently of $n$ and the local dimension $d$. The proof first establishes exact tensorization of the $(q,2)$-hypercontractive inequality for integer $q$, in particular $q=3$, and then extends the estimate to all real $q>2$ by complex interpolation; the standard implication from hypercontractivity to logarithmic-Sobolev inequalities yields the stated almost tensorization result. As an application of the same method, we also obtain sharp $(q,2)$-hypercontractivity estimates for qubit depolarizing channels.

13.
bioRxiv (Bioinfo) 2026-06-19

SteerAF: Distogram-based Steering of AlphaFold2 toward Alternative Conformations

End-to-end structure predictors, such as AlphaFold2, typically output only the dominant conformational state of a given protein, which is biased by the training data set. Existing strategies for recovering alternative conformations are often computationally expensive and offer limited biological interpretability. Here, we present SteerAF, an inference-time optimization framework based on AlphaFold2 that leverages information encoded in the distogram derived from deep multiple sequence alignments (MSAs) to predict alternative protein conformations. Across four benchmark datasets, SteerAF matches or surpasses existing methods in predicting alternative conformations for the majority of systems. Sparse MSA-feature modifications generated via block gradient ascent exhibit a strong correlation with experimentally characterized functional residues, recovering them with approximately 50% precision in the tested proteins. Furthermore, SteerAF enables effective decoy selection in the absence of experimental structures, and its predictions can serve as seed structures for molecular dynamics simulations to map conformational landscapes. Thus, SteerAF provides an efficient and interpretable approach for predicting alternative conformations, offering a framework that can be extended to other similar predictors and problems.

14.
arXiv (CS.LG) 2026-06-16

Manifold-Orthogonal Dual-spectrum Extrapolation for Parameterized Physics-Informed Neural Networks

arXiv:2603.13751v2 Announce Type: replace Abstract: Physics-informed neural networks (PINNs) have achieved notable success in modeling dynamical systems governed by partial differential equations (PDEs). To avoid computationally expensive retraining under new physical conditions, parameterized PINNs (P$^2$INNs) commonly adapt pre-trained operators using singular value decomposition (SVD) for out-of-distribution (OOD) regimes. However, SVD-based fine-tuning often suffers from rigid subspace locking and truncation of important high-frequency spectral modes, limiting its ability to capture complex physical transitions. While parameter-efficient fine-tuning (PEFT) methods appear to be promising alternatives, applying conventional adapters such as LoRA to P$^2$INNs introduces a severe Pareto trade-off, as additive updates increase parameter overhead and disrupt the structured physical manifolds inherent in operator representations. To address these limitations, we propose Manifold-Orthogonal Dual-spectrum Extrapolation (MODE), a lightweight micro-architecture designed for physics operator adaptation. MODE decomposes physical evolution into complementary mechanisms including principal-spectrum dense mixing that enables cross-modal energy transfer within frozen orthogonal bases, residual-spectrum awakening that activates high-frequency spectral components through a single trainable scalar, and affine Galilean unlocking that explicitly isolates spatial translation dynamics. Experiments on challenging PDE benchmarks including the 1D Convection–Diffusion–Reaction equation and the 2D Helmholtz equation demonstrate that MODE achieves strong out-of-distribution generalization while preserving the minimal parameter complexity of native SVD and outperforming existing PEFT-based baselines.

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

From Persistence to Survival: Hypothesis Testing, Effect Sizes and Vectorisation for Topological Features

arXiv:2606.11911v1 Announce Type: cross Abstract: Persistence diagrams are common representations in topological data analysis, but they do not naturally live in a vector space, and the statistical tools developed for comparing them have largely evolved separately from those used for downstream prediction. We introduce STRAND (Survival Topological Representation ANalysis of Diagrams), which treats (collections of) PDs as survival data: each topological feature with persistence value $p = d - b$ is a fully observed time-to-event, and the persistence survival function $S(t) = \mathbb{P}(p > t)$ is the central object for comparing diagrams. From this single representation we derive (i) a non-parametric two-sample test with calibrated Type I error and high power from a small number of diagrams; (ii) interpretable effect sizes; and (iii) a 1-Wasserstein-stable feature vector for downstream machine learning. We validate calibration and power on synthetic manifolds with controlled topology, demonstrate competitive vectorisation across 14 graph and 3D point cloud benchmarks, and apply the method to study functional brain connectivity in fMRI/neuroscience data. To our knowledge, STRAND is the first method to provide hypothesis testing and vectorisation for persistence diagrams from a single coherent and interpretable representation.

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

Effective Gaussian Management for High-fidelity Object Reconstruction

This paper proposes an effective Gaussian management framework for high-fidelity scene reconstruction of both appearance and geometry. Unlike recent Gaussian Splatting (GS) pipelines that treat all primitives uniformly during optimization, our framework explicitly manages the attribute activation, representation and pruning of Gaussian. Specifically, our framework first introduces GauSep, a novel densification strategy that selectively activates Gaussian color or normal attributes to alleviate destructive gradient conflicts arising from dual supervision. We further propose GauRep, an adaptive Gaussian representation that dynamically adjusts spherical harmonics (SHs) orders and performs task-decoupled pruning to reduce redundancy at both the individual and global levels. To provide reliable geometric supervision for above mangement process, we additionally introduce CoRe, an regularized surface reconstruction module that distills robust normal fields from an SDF branch to the Gaussian representation through a confidence mechanism. Notably, the proposed Gaussian management is compatible with various reconstruction architectures and can be seamlessly integrated to improve performance while reducing size of the model. Extensive experiments demonstrate that our approach achieves superior or comparable performance in appearance and geometry reconstruction compared with state-of-the-art methods, while using significantly fewer parameters.

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

TUNI: Unifying Pre-training and Fine-tuning with Modality-Aware Mutual Learning and Rectification for RGB-T Semantic Segmentation

RGB-thermal (RGB-T) semantic segmentation improves the environmental perception of autonomous platforms in challenging conditions. Prevailing RGB-T segmentation frameworks suffer from suboptimal multi-modal feature extraction and fusion, unbalanced modality dependency, and inadequate utilization of thermal information. To address these challenges, we propose TUNI, a unified pre-training and fine-tuning framework for efficient and real-time RGB-T semantic segmentation. It pre-trains an RGB-T encoder that incorporates an RGB-T local module that selectively emphasizes salient consistent and distinct local features across modalities, thereby integrating cross-modal feature extraction and fusion in a unified manner. To alleviate the modality bias issue during RGB-T pre-training, modality-inverted contrastive mutual learning is introduced to enable knowledge exchange between two RGB-dominated and thermal-dominated encoders. In the fine-tuning phase, modality rectification learning fully exploits residual thermal information by focusing on correct yet divergent prediction regions between two modality-specific decoders. We further develop three TUNI variants, covering lightweight, balanced, and high-performance requirements. Extensive experiments on five RGB-T semantic segmentation datasets demonstrate that TUNI achieves superior accuracy, generalization, and compactness compared with 15 state-of-the-art models. The code is available at https://github.com/xiaodonguo/TUNI-v2.

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

AREAL-DTA: Dynamic Tree Attention for Efficient Reinforcement Learning of Large Language Models

arXiv:2602.00482v2 Announce Type: replace Abstract: Reinforcement learning (RL)-based post-training for large language models (LLMs) is computationally expensive, as it generates many rollout sequences that frequently share long token prefixes. Existing RL frameworks usually process these sequences independently during policy training, i.e., repeatedly recomputing identical prefixes in both the forward and backward passes of policy gradient computation, leading to substantial inefficiencies in computation resources and memory usage. Although prefix sharing naturally induces a tree structure over rollouts, packed tree-mask approaches scale poorly in RL settings. In this paper, we introduce AReaL-DTA, which efficiently exploits prefix sharing in RL training. AReaL-DTA employs a depth-first search (DFS)-based execution strategy that dynamically traverses the rollout prefix tree during both forward and backward computation, materializing only a single root-to-leaf path at a time. To further improve scalability, AReaL-DTA incorporates a load-balanced distributed batching mechanism that dynamically constructs and processes prefix trees across multiple GPUs. On $\tau^2$-bench, AReaL-DTA improves training throughput by up to $8.31\times$ over dense training and up to $1.70\times$ over sparse training. Our code is available at https://github.com/areal-project/AReaL/tree/feat/dta.

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

Beyond Rubrics: Exploration-Guided Evaluation Skills for Reward Modeling

Open-ended reward modeling requires judges that can follow subtle, domain-specific preferences when verifiable answers are unavailable. Existing rubric-based methods often address this by generating criteria online for each query, but the extra generation step can add inference overhead and produce rigid or misaligned guidance. We introduce Eval-Skill, an exploration-guided method that synthesizes reusable evaluation skills for reward modeling and reframes reward guidance as context evolution rather than parameter training or per-query rubric generation. Using only 100 cases per domain for skill evolution, Eval-Skill synthesizes reusable domain-level evaluation skills through two progressive stages, workflow generation followed by principle generation, with exploration and selection interleaved across both stages. Once generated, a skill is directly injected into the judge context. Across multiple RM benchmarks, Eval-Skill consistently improves diverse judge backbones; on RewardBench 2, it yields significant gains over vanilla judging for each main backbone (+13.44% for Qwen3-8B, and 18.51% for DeepSeek-V4-Flash). Further analyses of evolution-time scaling, generalizability, and transferability show that compact evaluation skills offer an efficient new paradigm for LLM-based evaluation. Code is available at https://github.com/xing-stellus-yue/Eval-Skill.

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

Mind the Perspective: Let's Reason Recursively for Theory of Mind

arXiv:2606.11724v1 Announce Type: new Abstract: Theory of Mind (ToM) reasoning requires inferring agents' beliefs from partial and asymmetric observations, which remains an open challenge for LLMs. Existing prompting-based approaches improve ToM reasoning through observable-event filtering or temporal belief chains, without explicitly modeling nested beliefs. We introduce RecToM, an inference-time framework for ToM reasoning that models nested beliefs via recursive perspective construction. RecToM constructs each character perspective from the preceding character perspective along the character chain specified by the question, reducing higher-order belief questions to actual-world questions within the final constructed perspective. We further provide a KD45 analysis showing that RecToM's perspective construction induces a well-formed belief modality beyond simple event filtering. Experiments on ToM benchmarks, including Hi-ToM, Big-ToM, and FanToM, across multiple LLM backbones show that RecToM consistently outperforms recent advanced approaches, achieving state-of-the-art performance. Notably, RecToM reaches 100\% accuracy on Hi-ToM with GPT-5.4 and Qwen3.5, a benchmark requiring higher-order ToM reasoning.

21.
bioRxiv (Bioinfo) 2026-06-21

Antibody-Antigen Affinity Prediction with Chain-Aware Protein Language Modeling

Motivation: Antibody-antigen affinity determines which antibodies advance in therapeutic discovery, repertoire analysis and affinity maturation, but experimental measurements are sparse relative to the scale of sequence libraries. Structure-based predictors can exploit interface geometry when reliable complexes are available, yet early discovery often requires ranking many heavy-light chain pairs against antigens for which no complex structure exists. Existing sequence-based models are scalable, but frequently compress heavy and light chains into a single antibody representation or concatenate antibody and antigen features obscuring the chain-specific and epitope-specific signals that drive binding. Results: We present AbAffinity, a sequence-only chain-aware three-stream architecture that maintains heavy chain, light chain and antigen as distinct streams. It integrates frozen ESM-2 embeddings with heavy-chain CDR-focused pooling, heavy-light self-attention, adaptive fusion gating and gated cross-attention, training only a compact interaction module. On the SAAINT-DB benchmark, AbAffinity achieves strong predictive performance under ten-fold cross-validation and maintains robust accuracy on novel antigens. It consistently outperforms recent sequence-based models across external benchmarks including SAbDab, AB-Bind and SKEMPI 2.0. Ablation studies highlight the contributions of chain-specific representations, CDR-focused pooling and the gated interaction pathway. Integrated Gradients attributions recover known paratope and epitope residues at structurally validated interfaces. AbAffinity provides a lightweight, explainable sequence-first framework for antibody triage and prioritisation when structural information is limited or unavailable.

22.
arXiv (CS.CL) 2026-06-18

Aligning Implied Statements for Implicit Hate Speech Generalizability with Context-Bounded Semi-hard Negative Mining

Classifying implicit hate speech remains a challenge, as intent is often masked through insinuation and context rather than explicit slurs. Prior supervised contrastive approaches improve in-domain detection but can overfit surface cues and struggle to transfer across datasets. We propose ImpSH, a triplet-based framework that aligns posts with implied statements when available and uses context-bounded semi-hard negatives to focus learning on near confusions. We also examine AugSH, which forms positives via data augmentation. In controlled evaluations on IHC, SBIC, and DynaHate with BERT and HateBERT, ImpSH is a viable alternative to standard supervised contrastive baselines and often improves cross-domain performance under matched preprocessing and tuning budgets. Representation analysis using alignment and uniformity indicates tighter positive pairs with balanced global spread, and qualitative nearest-neighbor case studies illustrate typical false negatives under domain shift. These results demonstrate that aligning posts with their implied statements via context-bounded mining provides a more stable, bijective-like mapping to related insinuations, overcoming the volatility inherent in traditional clustering-based representation learning.

23.
bioRxiv (Bioinfo) 2026-06-18

novelBGC: An interactive dual-score framework for biosynthetic gene cluster novelty assessment and candidate prioritisation

Genome mining now yields tens of thousands of putative biosynthetic gene clusters (BGCs) per project, yet, separating genuinely novel candidates from rediscoveries of known compounds remains the rate-limiting step before experimental validation. Single-axis prioritisation tools, antiSMASH similarity, BiG-FAM GCF distance, and self-resistance-enzyme (SRE) filters such as ARTS, each surface a different facet of evidence, yet their isolated use systematically over-ranks rediscovery-prone BGCs and overlooks genuinely orphan clusters. We present novelBGC, a web-hosted framework that converts these disparate outputs into two deliberately non-inverse continuous metrics per BGC, a Novelty (N) and a Reference Similarity (RS) score which together define a 2D decision plane that resolves rediscoveries, divergent family members, contig-edge artefacts, and uncharted chemistry with interactive visualisations, with all component weights user-tuneable at submission. Retrospective validation across three independent experimental datasets demonstrates the utility of the framework for candidate prioritization. Within the first 186-BGC SRE-guided cloning study, every confirmed bioactive product fell within the low-to-mid N band whereas 55 high-N (N [≥] 0.50) BGCs were never selected. Moreover, in the other two studies, it correctly prioritised the fully orphan lariocidin BGC of Paenibacillus sp. M2 and the divergent within-family indanopyrrole-A idp BGC of Streptomyces sp. CNX-425. Together, these case studies demonstrate that the joint (N, RS) space facilitates prioritization decisions that are difficult to achieve using any single criterion alone. from identical input data. novelBGC requires no command-line expertise, no local tool installation, and no manual integration of intermediate output formats, addressing a well-documented accessibility barrier for wet-laboratory researchers engaging with genome-mining workflows. novelBGC is freely available at https://project.iith.ac.in/sharmaglab/novelbgc/.

24.
PLOS Computational Biology 2026-06-05

A multiscale, Bayesian inference approach to augment mechanistic models of cell signaling with machine-learning predictions of binding affinity

by Holly A. Huber, Stacey D. Finley Computational models in systems biology are often underdetermined—that is, there is little data relative to the complexity and size of the model. This lack of data is primarily due to limits in our ability to observe specific biological systems and restricts the utility of computational models. To reduce this uncertainty, recent methods have explored augmenting parameter inference of systems biology models with predictions from machine learning models. Such approaches expand the pool of data that is applicable for the inference problem. Here, we explore augmenting the parameter inference of intracellular signaling models. We choose to investigate signaling because experimental measurements of the variables of interest, protein dynamics, are still quite limited. To investigate, we propose a novel, multiscale, Bayesian inference approach that augments traditional signaling data with predictions of binding affinity. These predictions are generated using a machine learning pipeline with measurements of amino acid sequence, from the Universal Protein Resource, or protein structure, from the Protein Data Bank, as inputs. We find that we can successfully integrate these measurements into the inference problem using our novel framework. Excitingly, this integration significantly improves the parameter estimates of signaling models. We demonstrate that how much this improvement impacts predictions of signaling depends on the sensitivity of the prediction to perturbations in the parameter values. Overall, the framework we establish here improves the parameter inference of intracellular signaling models by successfully bridging data on protein sequence and structure with systems-level signaling.

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

Impact of Hand Impairment and Occlusions on Hand Pose Estimation Accuracy in Augmented Reality Applications

Mixed reality applications can be designed for hand rehabilitation. Augmented reality (AR) head mounted displays (HMDs) specifically allow for ecologically valid tasks because individuals can see their real environment and interact with real objects while receiving additional cues on the HMD. While these applications rely on accurate hand pose estimation, there is a gap in investigating the influence of hand impairment or occlusion from real-object interactions on pose estimation accuracy. Further, comparisons between AR HMD predictions and state-of-the-art pose estimation methods have not been established. The current study assessed pose estimation accuracy of the HoloLens 2 HMD and state-of-the-art pose estimation algorithms (WiLoR, HaMeR, WildHands, and MediaPipe) while individuals with cervical spinal cord injury (cSCI; n = 13, Neurological Level of Injury: C3-C6; American Spinal Injury Association Impairment Scale: A-D) and 15 uninjured controls interacted with clear and opaque objects. Ground truth estimates of 3D joint positions were generated via triangulation from a multi-camera setup. Pose estimation accuracy did not differ between the cSCI and uninjured control groups suggesting that 3D joint predictions from the HoloLens 2 and pose estimation algorithms can generalize to populations with hand impairment. Further, clear objects provided a small accuracy advantage over opaque objects (0.1 mm) and predictions from both WiLoR and HaMeR were slightly more accurate than the HoloLens 2 (2 mm). Overall, these results suggest that the HoloLens 2 may be viable for hand rehabilitation applications and the dataset generated can be used to refine pose estimation methods for hand-impaired populations.