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

Unassigned Agents in Compilation-based Multi-agent Path Finding

arXiv:2606.15797v1 Announce Type: new Abstract: Compilation-based techniques represent an important stream of solvers for multi-agent path finding (MAPF) due to their modularity and adaptability for non-standard variants of the problem. While in the standard MAPF the task is to navigate all agents from their initial positions to given individual goal positions without any collision, variants where a different requirement for agents is used are also relevant. Such a variant is MAPF with unassigned agents (UA-MAPF) where some agents have the same setting as in the standard MAPF with initial positions and goals while the remaining agents have the initial position but have no goal - unassigned agents. Despite unassigned agent do not need to reach any goal position they have to be moved out of the way of the standard agents if needed which represent a specific challenge. We show in this paper that UA-MAPF can be expressed in recent compilation-based techniques for MAPF based on formulating the problem as Boolean satisfiability, namely we adapt SMT-CBS and NRF-SAT, the recent solvers based on counterexample guided abstraction refinement and non-refined abstractions.

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

A Streaming Sparse Cholesky Method for Derivative-Informed Gaussian Process Surrogates Within Digital Twin Applications

arXiv:2511.00366v2 Announce Type: replace-cross Abstract: Digital twins are developed to model the behavior of a specific physical asset (or twin), and they can consist of high-fidelity physics-based models or surrogates. A highly accurate surrogate is often preferred over multi-physics models as they enable forecasting the physical twin future state in real-time. To adapt to a specific physical twin, the digital twin model must be updated using in-service data from that physical twin. In this paper, we combine and extend several previous surrogate-related advancements with the goal of demonstrating an end-to-end digital twin (DT) solution for predicting performance of an aircraft structure (the physical asset). To this end, we extend Gaussian process (GP) models to include derivative data, for improved accuracy, with dynamic updating to ingest physical twin data during service. Including derivative data, however, comes at a prohibitive cost of increased covariance matrix dimension. We circumvent this issue through our modified dynamic sparse Cholesky linear system solver. Numerical experiments demonstrate that the prediction accuracy of the derivative-enhanced sparse Cholesky GP method produces improved models upon dynamic data additions. Lastly, we demonstrate the developed algorithm within a DT framework to model fatigue crack growth in an aerospace vehicle, thereby exhibiting through our assembled engineered system how digital twin technologies can be combined in practice.

03.
arXiv (CS.CV) 2026-06-11

A Comprehensive Ecosystem for Open-Domain Customized Video Generation

Recent progress in video generation has shown impressive visual synthesis capabilities. However, open-domain customized video generation remains limited by the lack of large-scale, annotated datasets capturing diverse identity-specific attributes. To address this, we introduce PexelsCustom-1M, the first publicly available million-scale dataset for identity-preserving video generation, containing one million curated triplets across 8,000+ categories. Leveraging this, we propose CustoMDiT, a parameter-efficient framework that adapts a pretrained multimodal Diffusion Transformer into a customized video generator with only 8% additional learnable parameters. Our method surpasses prior state-of-the-art. However, benchmarks such as DreamBooth cover only 100 classes, which is insufficient for real-world applications. To overcome this, we construct OpenCustom, a new benchmark with 1,000+ categories, created via cross-dataset knowledge fusion from ImageNet and MS-COCO. Extensive experiments confirm the advantages of both our dataset and model. We will open-source the entire ecosystem–including dataset, pipeline, benchmark, and implementations–to support further research.

04.
arXiv (CS.AI) 2026-06-15

From Chatbot to Digital Colleague: The Paradigm Shift Toward Persistent Autonomous AI

arXiv:2606.14502v1 Announce Type: new Abstract: Large Language Models (LLMs) are undergoing a fundamental transformation from conversational generators into integrated AI systems capable of reasoning, action, memory, and self-improvement. We conceptualize this transition as a shift from Chatbot to Digital Colleague: from conversational answers to persistent work. We organize this transition along two tightly coupled dimensions. First, at the cognitive core level, LLMs are advancing from Chatbot-era "fast thinking" systems driven by next-token prediction toward Thinking LLMs that leverage inference-time computation, Chain-of-Thought reasoning, reflection, process supervision, and reinforcement learning to support more deliberate and reliable cognition. Second, at the tool-augmented task execution level, LLMs are progressing from tool-calling Agents that invoke external resources in an ad hoc manner toward OpenClaw-style workstation systems (OpenClaw) equipped with persistent Workspaces, skills, verification loops, and governance. The "Workspace + Skill" paradigm makes episodic tool use colleague-like via state persistence, reusable procedures, task closure, and experience reuse. We examine data construction shifts from instruction-response pairs to State-Action-Observation trajectories and evaluation from static benchmarks to sandboxed, auditable, self-evolving AI ecosystems.

05.
arXiv (CS.AI) 2026-06-19

HilDA: Hierarchical Distillation with Diffusion for Advancing Self-Supervised LiDAR Pre-trainin

arXiv:2606.20189v1 Announce Type: cross Abstract: Leveraging Vision Foundation Models (VFMs) for camera-to-LiDAR knowledge distillation offers a promising solution to the scarcity of annotated data needed to represent the immense geometric and kinematic diversity of real-world autonomous driving (AD). However, current approaches typically treat VFMs as black-box teachers, relying exclusively on frame-wise feature similarity. Consequently, they do not fully exploit the teacher's layer-wise semantic structure and global context, as well as the rich spatiotemporal information inherent in LiDAR sequences. We propose HilDA, a self-supervised pretraining framework for LiDAR backbones that better captures the semantic what and geometric where needed for driving tasks. HilDA combines hierarchical distillation comprising multi-layer distillation for progressive semantic alignment and global context distillation for scene-level semantics, with a temporal occupancy diffusion objective promoting spatiotemporal consistency. Models pre-trained with HilDA achieve state-of-the-art results on cross-modal distillation benchmarks and outperform models trained via prior distillation approaches on 3D object detection, scene flow, and semantic occupancy prediction. Code available at: https://maxiuw.github.io/hilda.

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

Unlocking Latent Dimensions: Exploring Representations of Large-Scale X-ray Scattering Data using Variational Autoencoders

arXiv:2606.14999v1 Announce Type: new Abstract: Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them. We address this challenge across two settings, offline dataset exploration and live on-the-fly analysis. We train a domain-specific attention-based Convolutional Variational Autoencoder (C-VAE) on 1.5 million X-ray scattering images to learn low-dimensional representations capturing structural variation across diverse experimental conditions. The learned latent space reveals well-organized clusters and smooth trajectories reflecting experimental progression. It further supports controlled synthetic scattering image generation across diverse structural states. When deployed without retraining, the model organizes time-resolved film formation experiments at two synchrotron facilities into interpretable latent structures. Benchmarking against DINOv3 (ViT-7B), a general-purpose vision foundation model, demonstrates that domain-specific training yields more interpretable latent organization for scattering data. Both workflows are integrated within Latent Space Explorer, a component of the MLExchange platform, supporting interactive structural exploration across archived datasets and live experiments.

07.
arXiv (CS.AI) 2026-06-12

LLMs as ASP Programmers: Self-Correction Enables Task-Agnostic Nonmonotonic Reasoning

arXiv:2604.27960v2 Announce Type: replace Abstract: Recent large language models (LLMs) have achieved impressive reasoning milestones but continue to struggle with high computational costs, logical inconsistencies, and sharp performance degradation on high-complexity problems. While neuro-symbolic methods attempt to mitigate these issues by coupling LLMs with symbolic reasoners, existing approaches typically rely on monotonic logics (e.g., SMT) that cannot represent defeasible reasoning – essential components of human cognition. We present "LLM+ASP," a framework that translates natural language into Answer Set Programming (ASP), a nonmonotonic formalism based on stable model semantics. Unlike prior "LLM+ASP" approaches that require manually authored knowledge modules, domain-specific prompts, or evaluation restricted to single problem classes, our framework operates without any per-task engineering and applies uniformly across diverse reasoning tasks. Our system utilizes an automated self-correction loop where structured feedback from the ASP solver enables iterative refinement. Evaluating across six diverse benchmarks, we demonstrate that: (1) stable model semantics allow LLMs to naturally express default rules and exceptions, outperforming SMT-based alternatives by significant margins on nonmonotonic tasks; (2) iterative self-correction is the primary driver of performance, effectively replacing the need for handcrafted domain knowledge; (3) compact in-context reference guides substantially outperform verbose documentation, revealing a "context rot" phenomenon where excessive context hinders constraint adherence.

08.
arXiv (CS.LG) 2026-06-17

Instrumental and Proximal Causal Inference with Gaussian Processes

arXiv:2603.02159v2 Announce Type: replace-cross Abstract: Instrumental variable (IV) and proximal causal learning (Proxy) methods are central frameworks for causal inference in the presence of unobserved confounding. Despite substantial methodological advances, existing approaches rarely provide reliable epistemic uncertainty (EU) quantification. We address this gap through a Deconditional Gaussian Process (DGP) framework for uncertainty-aware causal learning. Our formulation recovers popular kernel estimators as the posterior mean, ensuring predictive precision, while the posterior variance yields principled and well-calibrated EU. Moreover, the probabilistic structure enables systematic model selection via marginal log-likelihood optimization. Empirical results demonstrate strong predictive performance alongside informative EU quantification, evaluated via empirical coverage frequencies and decision-aware accuracy rejection curves. Together, our approach provides a unified, practical solution for causal inference under unobserved confounding with reliable uncertainty.

09.
arXiv (quant-ph) 2026-06-11

Observable signatures of exceptional points from left-right eigenstate distinction

arXiv:2606.11333v1 Announce Type: new Abstract: Non-Hermitian quantum systems exhibit qualitatively distinct physical behavior compared to Hermitian systems, a prime example being spectral singularities known as exceptional points. Their relevance in, e.g., quantum sensing, unidirectional transport, and robust lasing makes it important to be able to identify exceptional points through observable features of a many-body system. Here, using as an example a one-dimensional complex XY spin chain realizing both rotation-time RT- and parity-time PT-symmetric regimes, we develop a framework for detecting exceptional points based on the distinction between left and right eigenvectors of the Hamiltonian, which in a non-Hermitian system are no longer the adjoint of each other. We first show that a global measure constructed from the difference between the Hamiltonian and its adjoint locates exceptional points via distinct non-analytic behavior. At the level of observables, differences in local spin correlations evaluated on the right and left eigenstates provide a reliable static detection scheme. In contrast, static bipartite entanglement measures fail to capture this distinction, urging us to study the quantum dynamics of the model. Following a sudden quench, we demonstrate that the time-averaged right-left entanglement entropy difference directly encodes signatures of the exceptional point. In the RT-symmetric regime, it exhibits a pronounced peak at the exceptional point, whereas in the PT-symmetric regime it behaves as an order-parameter-like quantity, remaining finite in one phase and vanishing at the transition. Our results establish a direct link between the structure of non-Hermitian eigenstates and observable signatures of exceptional points, providing a practical route to identify them in existing quantum simulators.

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

Forecasting Bacterial Antimicrobial Resistance Trends Using Machine Learning on WHO GLASS Surveillance Data: A Retrieval-Augmented Generation Approach for Policy Decision Support

arXiv:2602.22673v2 Announce Type: replace Abstract: Background: Antimicrobial resistance (AMR) is a global health threat. While the WHO Global Antimicrobial Resistance and Use Surveillance System (GLASS) provides standardized data, population-level machine learning forecasting of resistance trends remains limited. Translating computational forecasts into policy requires transparent interpretation mechanisms. Methods: Surveillance data (2021-2023) comprising 5,909 observations across 44 countries and five WHO regions were processed. A rigorous temporal split prevented data leakage. Six models (Naive, Linear, Ridge, XGBoost, LightGBM, LSTM) were benchmarked to forecast one-year-ahead resistance rates using features including prior-year resistance and antibiotic consumption. Evaluation metrics (MAE, RMSE, sMAPE) were computed, with 95% bootstrap confidence intervals for MAE. A local Retrieval-Augmented Generation (RAG) system utilizing Gemma 4 was implemented to translate forecast findings into policy guidance grounded in retrieved WHO documents. Results: XGBoost achieved the best performance (test MAE = 6.13% [95% CI: 5.83-6.44]), an 85.3% error reduction versus the naive baseline (MAE = 41.79%). SHAP analysis identified prior-year resistance as the dominant predictor (50.5% gain), confirming strong autoregressive behavior. Regional forecast error tracked closely with surveillance coverage, ranging from 3.65% in the European Region to 8.61% in South-East Asia. The RAG pipeline generated accurate, source-attributed policy responses without fabricated citations. Conclusion: Short-term AMR resistance rates exhibit strong temporal autocorrelation that can be accurately forecasted using gradient boosting. Coupling these forecasts with a hallucination-resistant RAG system provides a scalable, evidence-based decision-support framework for AMR governance.

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

The Machine Learning Approach to Moment Closure Relations for Plasma: A Review

arXiv:2511.22486v3 Announce Type: replace-cross Abstract: The requirement for large-scale global simulations of plasma is an ongoing challenge in both space and laboratory plasma physics. Any simulation based on a fluid model inherently requires a closure relation for the high order plasma moments. This review compiles and analyses the recent surge of machine learning approaches developing improved plasma closure models capable of capturing kinetic phenomena within plasma fluid models. We survey two methodological families: neural-network surrogates (from multilayer perceptrons to Fourier neural operators, the latter recently reproducing both linear and non-linear Landau damping online within a fluid solver) and equation-discovery methods such as sparse regression; and organise the studies by whether they are tested offline against reference data or online within a time-evolving solver. We outline the challenges associated with machine-learning closures, including off-diagonal pressure-tensor accuracy, generalisation beyond the training distribution, and stable integration into large-scale simulations, and the directions future research might take to address them.

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

A Machine Learning Framework for Real-Time Personalized Ergonomic Pose Analysis

This paper introduces a new methodology for real-time prediction of ergonomic and non-ergonomic human poses using volumetric video data in three dimensions. Although the methodology was designed for ergonomic assessments, it can be adapted to other applications requiring real-time analysis of human posture. One aspect that makes this system stand out is its ability to analyze 3D point clouds during the assessment, enabling computation from multiple angles. This overcomes a critical limitation of cameras which provide often a fixed viewpoint, thereby restricting the data available for a thorough postural evaluation, especially when occlusions occur. The system continuously and automatically performs pose inference using the chosen perspective on the real-time streaming data; however, only the poses manually selected and labeled by the user are used to train the personalized deep learning classifier. The methodology has been refined through a case study in which RGB-D cameras captured subjects performing load-lifting tasks, enabling real-time skeletal labeling. The model was trained on this data and, following the training phase, performs inference on new streaming data in real time. This research offers a scalable and pragmatic approach for real-time ergonomic evaluation by combining state-of-the-art 3D data technologies and traditional 2D pose estimation algorithms. It addresses the increasing need for safety and health monitoring in workplace environments, marking a notable contribution to the domain.

13.
arXiv (CS.CV) 2026-06-16

DPC-VQA: Decoupling Quality Perception and Residual Calibration for Video Quality Assessment

Recent multimodal large language models (MLLMs) have shown promising performance on video quality assessment (VQA) tasks. However, adapting them to new scenarios remains expensive due to large-scale retraining and costly mean opinion score (MOS) annotations. In this paper, we argue that a pretrained MLLM already provides a useful perceptual prior for VQA, and that the main challenge is to efficiently calibrate this prior to the target MOS space. Based on this insight, we propose DPC-VQA, a decoupling perception and calibration framework for video quality assessment. Specifically, DPC-VQA uses a frozen MLLM to provide a base quality estimate and perceptual prior, and employs a lightweight calibration branch to predict a residual correction for target-scenario adaptation. This design avoids costly end-to-end retraining while maintaining reliable performance with lower training and data costs. Extensive experiments on both user-generated content (UGC) and AI-generated content (AIGC) benchmarks show that DPC-VQA achieves competitive performance against representative baselines, while using less than 2% of the trainable parameters of conventional MLLM-based VQA methods and remaining effective with only 20% of MOS labels. The code will be released upon publication.

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

Where Did It Go Wrong? Process-Level Evaluation of Web Agents with Semantic State Tracking

arXiv:2606.15673v1 Announce Type: new Abstract: Web agents act through long interaction sequences, yet existing benchmarks evaluate only terminal success, discarding all process information and offering little guidance on improvement. In this work, we conduct a process-level analysis of web agents. We introduce WebStep, a benchmark of 1,800 task instances with controlled difficulty and automatic semantic state tracking. Each website exposes a deterministic semantic MDP alongside the GUI: the agent operates on the interface, while the environment records high-level states and transitions in the background, enabling fine-grained analysis without manual annotation. Based on the semantic trajectory, we first show that process metrics reveal differences invisible to outcome evaluation: three agents whose success rates cluster within 31-33% diverge in exploration reach versus execution accuracy. Then, decomposing by skill characterizes the nature of these differences, exposing opposite per-skill rankings hidden within the same website: e.g., on Housing, OpenAI CUA outperforms Qwen3.5 by 23.7% on commit actions yet underperforms it by 15.6% on filtering, pinpointing a concrete skill to improve even within a domain. Bifurcation analysis further localizes the decisive error that loses the task and shows that this error is agent-specific rather than shared. Finally, these differences widen as tasks grow harder: success rate is similar on easy tasks but separates sharply as exploration becomes more demanding. Our process-level analysis opens a new avenue in web agent evaluation, providing fine-grained and actionable insight into where and how each agent should be improved.

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

From Tokens to Faces: Investigating Discrete Speech Representations for 3D Facial Animation

The choice of speech representation is critical in speech-driven 3D facial animation. Representations differ in what they encode: SSL features emphasize segmental and semantic cues, neural codecs yield latents optimized for acoustic reconstruction, and ASR-style objectives produce label-based spaces. We evaluate four speech representation families for 3D facial synthesis, comparing their facial reconstruction quality across two facial decoders using objective metrics and a perceptual evaluation. We additionally conduct probing analyses that relate tokenized representations to phonetic units and to articulatory deformations. We found that encoding phonetic classes is beneficial for accurate facial animation prediction on both semantic and label-based representations with comparable facial animation quality. From the latter, we introduce an Audio Visual Text-to-Speech (AVTTS) pipeline that leverages, as a shared space, discrete representations to decode speech and 3D facial motion.

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

Multimodal Brain Tumour Classification Using Feature Fusion

Clinicians diagnose brain tumors by synthesizing patient symptoms, medical history, and quantitative imaging data from modalities such as MRI and CT scans into a unified clinical judgement. However, most deep learning models rely on MRI/CT images alone, failing to replicate the clinicians multimodal reasoning. We explore a two-branch multimodal network combining raw MRI scans with 91 extracted radiomic features (intensity, texture, shape, and boundary descriptors) to classify brain tumors into glioma, meningioma, pituitary, and no-tumor. A pre-trained CNN backbone encodes the image stream, whereas a dedicated MLP encodes the radiomic stream. Both streams are fused via concatenation, gated, or bidirectional cross-modal attention strategies. Across nine experimental runs on a balanced 7,200 image dataset, all multimodal configurations outperform unimodal baselines with gated fusion achieving the best accuracy of 96.13%.

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

Hierarchical Multi-Modal Retrieval for Knowledge-Grounded News Image Captioning

Traditional image captioning methods often struggle to generate comprehensive, context-rich descriptions, especially for details not directly observable from visual cues. To overcome this, we propose a novel retrieval-augmented image captioning framework that generates captions with deeper insights, such as object attributes, event context, and underlying significance, by leveraging external knowledge. Our approach features a hierarchical multi-modal article retrieval mechanism that moves beyond monolithic text entities. This retrieval considers article structure-aware features, including weighted textual components (e.g., headlines, body sections) and visual placement patterns, alongside multi-faceted similarity computations (content–visual, visual–visual, and discourse positioning). A subsequent contextual relevance refinement stage further enhances the retrieved information. The retrieved articles then serve as the knowledge base for caption generation: first, a VLM generates a concise image description; second, we segment relevant information from the retrieved articles based on this description; and finally, an LLM utilizes both the description and extracted knowledge to generate a comprehensive, contextually detailed caption. We participated in the ACM Multimedia EVENTA 2025 Challenge and achieved 5th place with an overall score of 0.2824 on the private test set of the OpenEvent-V1 dataset. Source code is publicly released at https://github.com/mf0212/EVENTA-Challange.

18.
arXiv (quant-ph) 2026-06-16

Non-Gaussian Phase Transition and Cascade of Instabilities in the Dissipative Quantum Rabi Model

arXiv:2507.07092v3 Announce Type: replace Abstract: The open quantum Rabi model describes a two-level system coupled to a harmonic oscillator. A Gaussian phase transition for the nonequilibrium steady states has been predicted when the bosonic mode is soft and subject to damping. We show that oscillator dephasing is a relevant perturbation, which leads to a non-Gaussian phase transition and an intriguing cascade of instabilities for $k$-th order bosonic operators, as well as a jump in the steady-state qubit polarization. For the soft-mode limit, the equations of motion form a closed hierarchy and spectral properties can be efficiently studied. To this purpose, we establish a fruitful connection to non-Hermitian Hamiltonians. The results for the phase diagram, stability boundaries, and relevant observables are based on mean-field analysis, exact diagonalization, perturbation theory, and Keldysh field theory.

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

Think Again or Think Longer? Selective Verification for Budget-Aware Reasoning

Test-time reasoning is increasingly used as a serving-time control knob, but extra reasoning is not uniformly valuable: it can repair failed attempts, waste compute on already-correct answers, or introduce harmful answer changes. We study this as a deployment allocation problem rather than a new-verifier problem. We introduce \sevra, Selective Verification for Reasoning Allocation, a serving-layer controller that decides whether to preserve a frozen solver's initial answer or invoke active verification. Using a frozen Qwen3-4B solver, we log intervention outcomes and train recoverability-aware gates from serving-visible attempt state. On \mathfive, selective verification reaches 76.3\% accuracy, compared with 75.5\% for always verifying, while reducing post-generation tokens by 26.8\% and harmful flips from 2.2\% to 1.0\%. However, an 8,192-token initial solve reaches 76.0\% accuracy with 28\% fewer total model tokens, showing that selective recovery is useful but not the best tested cost frontier. In frozen transfer to \gsm, the selective policy verifies only 3.0\% of examples, improves accuracy from 93.4\% to 94.5\%, and reduces verification tokens by 91.2\% relative to always verifying; again, a longer initial solve matches its accuracy with fewer realized tokens. On CommonsenseQA, always-on verification hurts, while Self-Consistency@5 improves accuracy at about five times the realized token cost. The resulting deployment rule is: tune the initial budget first, then use selective recovery when explicit checks, bounded retries, auditability, or regression-risk control matter.

20.
medRxiv (Medicine) 2026-06-22

Discovering Novel intracranial EEG Biomarkers of Seizure Generating Tissue through Time-Frequency Analysis

Objective: EEG biomarkers for seizure-generating tissue have historically been identified visually, which lacks objectivity and limits utility of automated approaches. For example, high frequency oscillations and interictal epileptiform discharges were promising markers to improve surgical outcomes for refractory epilepsy, but low specificity has hindered clinical implementation, and automated algorithms have not improved this. Methods: We developed Intracranial EEG Pattern Identification and Categorization, an automated, data-driven time-frequency framework for EEG biomarker discovery. It detects transient high-power intracranial EEG waveforms (1-500 Hz) and characterizes them using eight features. In seizure-free patients, waveforms occurring predominantly in resected intracranial EEG channels are candidate biomarkers. Results: In retrospective data from 14 seizure-free post-surgical patients from University of California, Los Angeles, we identified 9 waveform categories strongly associated with resected intracranial EEG channels. These included beta, gamma, and ripple band bursts, sometimes co-occurring with interictal epileptiform discharges; however, many were visually imperceptible in the broadband EEG. Using a support vector machine, we generated a unified classification metric based on these waveforms and tested it on 87 seizure-free subjects from Detroit Medical Center. This metric achieved higher area under the precision-recall curve than six state-of-the-art benchmark algorithms (p

22.
bioRxiv (Bioinfo) 2026-06-11

DeePEn - A Depth sensitive benchmark for Protein Engineering

Recent progress in modeling techniques and high-throughput screening has significantly enhanced the accessibility of protein engineering. Nevertheless, further progress gets hindered by the lack of robust benchmarks that capture the practical challenges for real-world protein engineering. Here, we introduced DeePEn, a Depth-sensitive benchmark for Protein Engineering that quantifies a models generalization capabilities when predicting protein fitness at increasing mutational distance from the wildtype or training data. We defined distance as the number of simultaneous point mutations, i.e., single amino acid variants (SAVs), moving from wild-type to mutant (edit distance in computer science jargon). Specifically selecting four deep mutational scanning (DMS) datasets with sufficient multi-mutation data points from ProteinGym, we assessed recent predictive models, including general and biophysics-informed protein Language Models (pLMs), and a non-transformer neural network. Our results highlight how the performance of all models deteriorates with increasing mutational distance and that no single metric sufficiently captures the diverse requirements of protein engineering. To overcome these shortcomings, DeePEn provides a readily available resource for multi-metric benchmarking that focuses on the prediction of distant variants.

23.
bioRxiv (Bioinfo) 2026-06-12

Computational Design of Optimal Sequences for Targeted Hypermutagenesis Using Recombination-Coupled Diversity-Generating Retroelements

Diversity-generating retroelements (DGRs) are natural systems that accelerate evolution via targeted hypermutation at adenines. We previously developed DGRec, a system combining DGRs and recombineering for programmable mutagenesis in Escherichia coli. We here address two important issues with DGRec: the dependence of mutagenesis efficiency on the dgrRNA secondary structure and the variability of the reverse-transcription biases with sequence context and position. First, we introduce and validate a method to recode non-functional templates, i.e. with low mutagenesis efficiency, into highly functional ones through synonymous mutations. Second, we develop a Long Short-Term Memory (LSTM) model to predict DGRec mutational profiles for any given template sequence. By integrating this LSTM model with our recoding method, we establish a comprehensive workflow for customized directed evolution, enabling researchers to precisely fine-tune DGRec in vivo mutagenesis to their engineering needs.

24.
arXiv (CS.LG) 2026-06-16

Learning Topological Representations for Molecular Dynamics

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

25.
arXiv (CS.CV) 2026-06-16

Text-Driven Fusion for Infrared and Visible Images: Achieving Image Scene Adaptation on Hyperbolic Space

Infrared and visible image fusion aims to integrate complementary modalities, while existing Euclidean methods impose rigid distance metrics that distort multi-modal interactions and parent-to-child semantic hierarchies. To overcome these limitations, we introduce a text-driven fusion framework empowered by hyperbolic manifold learning. During training, BLIP-extracted text prompts serve as topological anchors within the hyperbolic space, guiding vision-attribute alignment through hyperbolic embeddings that naturally accommodate varying semantic granularities. By exploiting the exponential volume growth dictated by the Poincaré ball's negative curvature, this approach seamlessly embeds hierarchical trees to encode coarse-to-fine semantics without metric saturation, while the vast peripheral space prevents texture distortion during cross-modal fusion. At inference, the fusion process autonomously adapts to input content using the learned text-attribute priors, completely eliminating the need for textual input. Experimental results show our method outperforms state-of-the-art approaches on benchmark datasets, with code available at https://github.com/Shaoyun2023/TEDFusion.