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

PISA: A Pragmatic Psych-Inspired Unified Memory System for Enhanced AI Agency

arXiv:2510.15966v2 Announce Type: replace Abstract: Memory systems are fundamental to AI agents, yet existing work often lacks adaptability to diverse tasks and overlooks the constructive and task-oriented role of AI agent memory. Drawing from Piaget's theory of cognitive development, we propose PISA, a pragmatic, psych-inspired unified memory system that addresses these limitations by treating memory as a constructive and adaptive process. To enable continuous learning and adaptability, PISA introduces a trimodal adaptation mechanism (i.e., schema updation, schema evolution, and schema creation) that preserves coherent organization while supporting flexible memory updates. Building on these schema-grounded structures, we further design a hybrid memory access architecture that seamlessly integrates symbolic reasoning with neural retrieval, significantly improving retrieval accuracy and efficiency. Our empirical evaluation, conducted on the existing LOCOMO benchmark and our newly proposed AggQA benchmark for data analysis tasks, confirms that PISA sets a new state-of-the-art by significantly enhancing adaptability and long-term knowledge retention.

03.
arXiv (CS.CV) 2026-06-16

MAF: Multimodal Adaptive Few-shot Prompting for Sentiment Analysis with MLLMs

作者:

Multimodal large language models (MLLMs) have demonstrated remarkable capabilities in understanding complex multimodal content. However, their performance in sentiment analysis exhibits acute sensitivity to prompt design, rendering static, uniformly applied prompts inherently suboptimal for capturing the nuanced multimodal cues that vary across inputs. To address this limitation, we propose a Multimodal Adaptive Few-Shot Prompting (MAF) framework, which dynamically retrieves and integrates query-relevant demonstrations to elicit the sentiment reasoning capabilities of MLLMs in a context-sensitive manner. MAF constructs a demonstration retrieval module that holistically encodes facial expressions, scene context, and textual semantics, with a lip movement amplitude detection mechanism introduced for accurate speaker identification in multi-person scenarios. Departing from conventional fixed-weight fusion, a lightweight coefficient generation network is trained to output query-conditioned fusion weights in real time, enabling weighted aggregation of multimodal similarity scores to retrieve the top-K most informative demonstrations. Prediction stability is further enhanced through majority voting over multiple candidate outputs generated by the MLLM. Extensive experiments on public benchmark datasets demonstrate that MAF achieves substantial and consistent performance improvements over the corresponding backbone variants and remains competitive with strong multimodal sentiment-analysis baselines.

04.
arXiv (CS.AI) 2026-06-12

SciR: A Controllable Benchmark for Scientific Reasoning in LLMs

arXiv:2606.13020v1 Announce Type: new Abstract: Three paradigmatic forms of inference recur across scientific reasoning: deduction, induction, and causal abduction. Reliably evaluating LLMs on these in scientific settings is currently out of reach: scientific benchmarks built on human annotations are costly and lack mechanistic ground truth, while synthetic logical-reasoning benchmarks do not resemble real scientific documents. We introduce SciR, a benchmark that combines multi-paradigm reasoning with controllable scientific rendering, anchored on three paradigmatic scientific problems. Tasks are generated from formal objects (deduction tree, inductive rule hypothesis, causal graph) to guarantee verifiable answers, then rendered into multi-document scientific discourse via per-track domain-tuned genres. The construction lets us independently vary two difficulty axes: how hard it is to extract the key information needed for inference, and how hard the principled inference itself is. We test six models. Both axes hurt every model, and their effects compound. The rendering even hurts neurosymbolic pipelines, which hand inference to a verified solver. The two axes yield a per-model extraction-vs-inference profile: for instance, reasoning models like deepseek-r1 mostly surpass non-reasoning instruct models on the inference axis. To our knowledge, SciR is the first multi-paradigm scientific-reasoning benchmark with parametric control on both extraction and inference difficulty.

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

An Attention Mechanism for Robust Multimodal Integration in a Global Workspace Architecture

arXiv:2602.08597v3 Announce Type: replace Abstract: Robust multimodal systems must remain effective when some modalities are noisy, degraded, or unreliable. Existing multimodal fusion methods often learn modality selection jointly with representation learning, making it difficult to determine whether robustness comes from the selector itself or from full end-to-end co-adaptation. Motivated by Global Workspace Theory (GWT), we study this question using a lightweight top-down modality selector operating on top of a frozen multimodal global workspace. We evaluate our method on two multimodal datasets of increasing complexity: Simple Shapes and MM-IMDb 1.0, under structured modality corruptions. The selector improves robustness while using far fewer trainable parameters than end-to-end attention baselines, and the learned selection strategy transfers better across downstream tasks, corruption regimes, and even to a previously unseen modality. Beyond explicit corruption settings, on the MM-IMDb 1.0 benchmark, we show that the same mechanism improves the global workspace over its no-attention counterpart and yields decent benchmark performance.

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

Pix2Pix-Hybrid: Structure-Guided Conditional Synthesis of Hajj Crowd Images with Multi-Channel Conditioning and Weak Attribute Supervision

Developing accurate crowd-counting models for Hajj pilgrimage scenes remains challenging because domain-specific annotated images are scarce and data collection during large gatherings raises privacy concerns. To address these limitations, this paper proposes Pix2Pix-Hybrid (P2P-H), a hybrid conditional GAN for structure-guided Hajj crowd-image synthesis and data augmentation. P2P-H builds on Pix2Pix and employs a U-Net generator conditioned on eight input channels that jointly encode structural cues (edges and grayscale) and contextual attributes (crowd density and time of day). To capture detailed textures in dense scenes, the framework integrates two multi-scale PatchGAN discriminators operating at different resolutions. The training procedure combines adversarial, perceptual, and feature-matching objectives with adaptive data augmentation and stabilization strategies. The model was trained on 993 real Hajj frames collected from 60 publicly available video sources, with conditioning attributes derived automatically to reduce manual labeling effort. Using this framework, we constructed CrowdH, a synthetic dataset of 10,000 high-resolution Hajj crowd images. Experimental results show that P2P-H improves structure-preserving conditional synthesis quality compared with Pix2Pix and StyleGAN2-ADA baselines and shows favorable transfer to other crowd datasets. To assess downstream utility, we further constructed CrowdH-Mix-469, an annotated mixed real-synthetic dataset comprising 384 real Hajj images and 85 selected synthetic images,and evaluated five crowd-counting models under real-only and real-plus-synthetic training. The selected synthetic data reduced MAE across all five models, with the strongest gain observed for CSRNet.

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

On Surjectivity of Neural Networks: Can you elicit any behavior from your model?

arXiv:2508.19445v3 Announce Type: replace Abstract: Given a trained neural network, can any specified output be generated by some input? Equivalently, does the network correspond to a function that is surjective? In generative models, surjectivity implies that any output, including harmful or undesirable content, can in principle be generated by the networks, raising concerns about model safety and jailbreak vulnerabilities. In this paper, we prove that many fundamental building blocks of modern neural architectures, such as networks with pre-layer normalization and linear-attention modules, are almost always surjective. As corollaries, widely used generative frameworks, including GPT-style transformers and diffusion models with deterministic ODE solvers, admit inverse mappings for arbitrary outputs. By studying surjectivity of these modern and commonly used neural architectures, we contribute a formalism that sheds light on their unavoidable vulnerability to a broad class of adversarial attacks.

09.
arXiv (math.PR) 2026-06-17

Killed resolvents and measure-valued stopping gains for reflected optimal stopping with max-type rewards

arXiv:2606.17517v1 Announce Type: new Abstract: We study an infinite-horizon optimal stopping problem for a normally reflected two-dimensional diffusion in the positive quadrant with nonsmooth max-type reward \(G(x_1,x_2)=x_1\vee \alpha x_2\). The paper develops a conditional measure-theoretic framework for the associated reflected obstacle problem. The main innovation is to show that the stopping gain \(\Gamma=c+rG-\mathcal LG\) is a signed measure, not a function: the kink of \(G\) generates an explicit negative surface measure on \(\Delta=\{x_1=\alpha x_2\}\). We then prove that the correct potential representation uses the resolvent of the reflected diffusion killed on first entry into the stopping set, rather than the unrestricted reflected resolvent. Under explicit monotonicity, regularity, and measure-superharmonicity assumptions, we derive an epigraph representation, a continuation-side boundary-trace condition, and a candidate verification theorem. The framework clarifies hidden regularity and uniqueness assumptions in multidimensional nonsmooth optimal stopping.

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

MSUE: Multi-Modal Soccer Understanding Expert

This paper presents our solution to the 2026 SoccerNet VQA Challenge. We first develop a cost-effective data synthesis pipeline driven by a Vision-Language Model (VLM), which systematically restructures raw domain data into diverse VQA samples, including concise answers and long-form responses. Second, we propose MSUE, a multi-expert question answering architecture that employs a Large Language Model (LLM) to dynamically dispatch questions to text, image, and video experts. These experts are instantiated as a strong text baseline Gemini3-Flash, a fine-tuned Qwen3-VL, and an external knowledge base, respectively, working collaboratively to enhance VQA performance. MSUE achieves an accuracy of 0.95 on the challenge benchmark, securing third place in the leaderboard.

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

Beyond Fully Random Masking: Attention-Guided Denoising and Optimization for Diffusion Language Models

Diffusion large language models (dLLMs) offer an efficient alternative to autoregressive models through parallel decoding, yet existing post-training methods largely rely on random masking strategies that overlook intrinsic token dependencies. In this work, we present an empirical analysis of attention in dLLMs and show that tokens attending more strongly to unmasked context exhibit greater generation stability and play a critical role in reasoning. Motivated by these findings, we propose AGDO, an attention-guided denoising and optimization framework that aligns both training and optimization with attention-derived dependencies. AGDO determines the denoising order based on attention structure and emphasizes attention-critical tokens during supervised fine-tuning and reinforcement learning. Experiments on mathematical and coding benchmarks demonstrate that AGDO consistently improves reasoning performance, outperforming state-of-the-art post-training methods for dLLMs.

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

Leveraging Deep Learning for Object and Position Recognition of Load Carriers for Autonomous Logistics Vehicles

arXiv:2606.16042v1 Announce Type: cross Abstract: This work explores the use of artificial intelligence in mobile robotics to achieve autonomous detection and pose estimation of load carriers for automated pickup. A deep neural network is designed to recognize predefined landmarks on the carrier from RGBD data; these landmarks are then used to compute the carrier's pose. The network operates directly on RGBD images to estimate landmark positions, which form the basis for determining the carrier's location. The approach is validated in extensive experiments and comprises both software and hardware implementations. A deep learning-based framework is presented to detect load carriers and estimate their pose for use with autonomous logistics vehicles. Our method uses a convolutional neural network to identify characteristic reference points on the carrier from RGBD input and computes its pose by combining these inferred landmarks with prior geometric knowledge. Experiments show that the resulting accuracy is sufficient for reliable load carrier detection in industrial environments, confirming the suitability of the method for autonomous intralogistics applications.

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

Graphical conditional generative modeling for digital twin modeling

arXiv:2606.16219v1 Announce Type: cross Abstract: Digital twin modeling, including control and data assimilation under model uncertainty, often faces an open-ended fidelity problem: adding variables, data streams, and time scales can indefinitely increase model complexity, ultimately producing systems that are difficult to maintain, validate, interpret, and use for stress or safety testing. As an alternative, one can seek parsimonious stochastic surrogate models built only on the variables needed to describe the relevant quantities of interest. We introduce a framework for discovering such variables from observational data by identifying which candidate inputs influence the full conditional law of a target quantity, rather than only its conditional mean. This distinction is essential in stochastic, coarse-grained, or partially observed systems, where dependencies may appear through changes in variability, tail behavior, multimodality, or uncertainty rather than through deterministic functional relationships. The framework couples conditional generative modeling, which learns the conditional distribution of the target given candidate inputs, with Gaussian-process-based analysis of variance (through kernel mode decomposition), which enables iterative pruning of non-influential inputs and interpretable structure discovery. In control settings, the resulting surrogate can be interpreted as a learned Markov decision process: the method identifies not only a transition model, but also the state, action, and memory variables needed to make the learned dynamics effectively Markovian. Across examples involving stochastic dynamical systems, missing variables, PDE control, reinforcement learning, and economic data, the discovered structures yield interpretable stochastic surrogates whose downstream performance is comparable to models trained on the full variable set.

14.
arXiv (CS.LG) 2026-06-19

DisjunctiveNet: Neural Symbolic Learning via Differentiable Convexified Optimization Layers

arXiv:2605.30456v2 Announce Type: replace Abstract: Many learning tasks in science and engineering are characterized by sparse datasets, which limits the effectiveness of purely data-driven approaches. At the same time, these problems are often accompanied by rich domain knowledge derived from physical laws, operational requirements, and expert heuristics. Such knowledge is frequently expressed as rules involving logical propositions and linear inequalities. Existing neuro-symbolic methods typically enforce these rules approximately through soft penalties, assume input-independent rules when designing specialized architectures, or rely on non-differentiable post-processing at inference time to achieve hard constraint satisfaction. While recent advances in differentiable optimization layers enable end-to-end feasibility enforcement within neural networks, extending these approaches to logical or mixed-integer rules remains challenging due to inherent nonconvexity. In this work, we propose a unified end-to-end framework for enforcing hard, input-dependent mixed integer linear constraints within neural networks. Our approach represents rules as disjunctive constraints and applies hierarchical convex relaxations to obtain convex hull formulations. These relaxations yield tractable linear constraints that can be embedded as differentiable optimization layers while enabling exact rule satisfaction. We demonstrate the effectiveness of the proposed framework on real-world datasets, achieving perfect rule satisfaction and strong predictive performance.

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

Representation Costs in Data Science: Foundations and the Quasi-Banach Spaces of Deep Neural Networks

arXiv:2606.14954v1 Announce Type: cross Abstract: We develop a general framework for analyzing representation costs of parametric data-fitting methods through their parameter-space regularizers. From this abstract perspective, we define representation costs for arbitrary parametric models and reveal their induced (native) function spaces. This unifies recent function-space views of data-fitting methods. We also prove that many natural results hold in this abstract setting, including representer theorems for parametric methods on their native spaces. The framework also rigorously connects parametric methods with their equivalent nonparametric descriptions under sufficient overparameterization. Classical methods and their native spaces, such as kernel methods / reproducing kernel Hilbert spaces, wavelets / Besov spaces, and shallow neural networks / variation spaces emerge as special cases of our abstract framework. A byproduct of "axiomatizing" the study of representation costs is that we also immediately obtain new results for deep neural networks: For depth-$L$ feedforward ReLU networks, their induced native spaces are $p$-normable quasi-Banach spaces with $p = 2/L$. This reveals that the inductive bias of deep neural networks (as given by the representation cost) cannot be captured by norms for depths $L > 2$.

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

The Morse Transform for Discrete Shape Analysis

arXiv:2503.04507v2 Announce Type: replace-cross Abstract: The geometry of an object plays a vital role in modulating its interactions with the physical world. It nevertheless remains difficult to describe geometric information numerically for the purposes of statistical inference or classification tasks. Here, we introduce a new topological transform which leverages directional piecewise-linear Morse theory to quantify the geometry of an embedded object by cataloguing critical points across multiple height-functions. The output of this Morse transform records both the heights and the local topological type (peak, trough or saddle) of the critical points that characterise the underlying shape, retaining finer information than the Euler characteristic transform whilst naturally prioritising a shape's outermost regions. Crucially, this output can be further compressed into a rich but compact feature vector. We benchmark the Morse feature vector as a descriptor for ligand-based virtual screening (LBVS), which intrinsically depends on the shape of molecules. Under a common gradient-boosted tree classification pipeline, Morse descriptors achieve the highest mean AUROC when compared to other topological transform descriptors and to standard shape-based LBVS descriptors.

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

MBABench: Evaluating LLM Agents on End-to-End Spreadsheet Tasks in Finance

arXiv:2605.22664v3 Announce Type: replace Abstract: LLM agents are increasingly expected to carry out end-to-end workflows, producing complete artifacts from high-level user instructions. To meet enterprise needs, frontier AI labs have developed agents that can construct entire spreadsheets from scratch. This is especially relevant in finance, where core workflows such as financial modeling, forecasting, and scenario analysis are commonly conducted through spreadsheets. Yet, existing spreadsheet benchmarks do not measure this advanced capability, focusing instead on question-answering or single-formula edits. To address this gap, we provide one of the first evaluations of agents on end-to-end spreadsheet tasks, focusing on economically critical financial workflows such as modeling and scenario analysis. Since deliverables therein are routinely reviewed and revised by multiple stakeholders, judging their quality necessarily involves high-level criteria such as readability or ease of modification. To reflect the multidimensional nature of solution quality, we develop an evaluation taxonomy comprising three dimensions: Accuracy, Formula, and Format, each comprising fine-grained criteria that reflect professional standards. The Claude family leads the benchmark and produces the most professional-looking outputs in our qualitative review, but even the strongest agents frequently fall short of professional finance standards and degrade sharply as the difficulty increases beyond a few chained calculations. This suggests that current agents are not yet able to reliably produce professional-quality spreadsheets at the level of complexity real-world workflows demand.

19.
arXiv (CS.CV) 2026-06-11

Anatomically Conditioned Recurrent Refinement for Topology-Aware Circle of Willis Segmentation

Segmenting the Circle of Willis (CoW) from Magnetic Resonance Angiography (MRA) is challenging due to complex topology and thin vascular structures that are prone to fragmentation. Standard Convolutional Neural Networks (CNNs) often fail to capture these topological constraints, resulting in "broken vessel" artifacts. To address this, we propose the Anatomically Conditioned Recurrent Refinement U-Net (AC2RUNet). Our architecture decouples segmentation into two streams: a Static Stream that extracts invariant anatomical features and a lightweight Dynamic Stream that iteratively refines topological errors over time. We further introduce a dynamic curriculum learning strategy that transitions from high-recall geometric supervision to topology-aware constraints. Validated on the TopCoW dataset, AC2RUNet substantially reduces Hausdorff Distance (4.72 mm vs 9.17 mm) and Betti number errors (0.19 vs 0.40), improving topological connectivity over the nnU-Net baseline while maintaining comparable volumetric Dice.

20.
arXiv (quant-ph) 2026-06-17

Hamiltonian description of nonreciprocal interactions

arXiv:2505.05246v5 Announce Type: replace-cross Abstract: In a vast class of systems, which includes members as diverse as sedimenting particles and bird flocks, interactions do not stem from a potential, and are in general nonreciprocal. Thus, it is not possible to define a conventional energy function, nor to use analytical or numerical tools that rely on it. Here, we overcome these limitations by constructing a Hamiltonian that includes auxiliary degrees of freedom; when subject to a constraint, this Hamiltonian yields the original nonreciprocal dynamics. We show that Glauber dynamics based on the constrained Hamiltonian reproduce both stationary and nonstationary states of the original Langevin dynamics, as we explicitly illustrate for dissipative XY spins with vision-cone interactions. Further, the symplectic structure inherent to our construction enables us to apply the well-developed notions of Hamiltonian engineering, which we demonstrate by varying the amplitude of a periodic drive to tune the spin interactions between those of a square and a chain lattice geometry. Overall, our framework for generic nonreciprocal pairwise interactions paves the way for bringing to bear the full conceptual and methodological power of conventional statistical mechanics and Hamiltonian dynamics to nonreciprocal systems.

21.
arXiv (CS.CV) 2026-06-18

iTryOn: Mastering Interactive Video Virtual Try-On with Spatial-Semantic Guidance

Video Virtual Try-On (VVT) aims to seamlessly replace a garment on a person in a video with a new one. While existing methods have made significant strides in maintaining temporal consistency, they are predominantly confined to non-interactive scenarios where models merely showcase garments. This limitation overlooks a crucial aspect of real-world apparel presentation: active human-garment interaction. To bridge this gap, we introduce and formalize a new challenging task: Interactive Video Virtual Try-On (Interactive VVT), where subjects in the video actively engage with their clothing. This task introduces unique challenges beyond simple texture preservation, including: (1) resolving the semantic ambiguity of interactions from standard pose information, and (2) learning complex garment deformations from video where interactive moments are sparse and brief. To address these challenges, we propose iTryOn, a novel framework built upon a large-scale video diffusion Transformer. iTryOn pioneers a multi-level interaction injection mechanism to guide the generation of complex dynamics. At the spatial level, we introduce a garment-agnostic 3D hand prior to provide fine-grained guidance for precise hand-garment contact, effectively resolving spatial ambiguity. At the semantic level, iTryOn leverages global captions for overall context and time-stamped action captions for localized interactions, synchronized via our novel Action-aware Rotational Position Embedding (A-RoPE). Extensive experiments demonstrate that iTryOn not only achieves state-of-the-art performance on traditional VVT benchmarks but also establishes a commanding lead in the new interactive setting, marking a significant step towards more dynamic and controllable virtual try-on experiences.

22.
arXiv (CS.CL) 2026-06-17

Compositional Skill Routing for LLM Agents: Decompose, Retrieve, and Compose

作者:

LLM agents increasingly rely on external skills – reusable tool specifications – but real-world tasks often require composing multiple skills, not just selecting one. We formalize this as the Compositional Skill Routing problem: given a complex user query and a large skill library, decompose the query into atomic sub-tasks, retrieve the appropriate skill for each sub-task, and compose an executable plan. We present SkillWeaver, a decompose-retrieve-compose framework combining an LLM task decomposer, a bi-encoder skill retriever with FAISS indexing, and a dependency-aware DAG planner. To support evaluation, we introduce CompSkillBench, a benchmark of 300 compositional queries over 2,209 real MCP server skills spanning 24 functional categories, sourced from the public MCP ecosystem. Our experiments reveal that task decomposition quality is the primary bottleneck: standard LLM decomposition reaches only 34.2% category recall at the step level. To address this, we propose Iterative Skill-Aware Decomposition (SAD), a retrieval-augmented feedback loop that iteratively aligns decomposition with available skills. SAD improves decomposition accuracy from 51.0% to 67.7% (+32.7%, Wilcoxon p < 10^-6) in a single iteration; DA-conditioned analysis confirms that correct granularity is the prerequisite for effective retrieval (CatR@1 rises from 34% to 41% when DA=1). SkillWeaver reduces context window consumption by over 99%, and transfer experiments confirm generalization (+35.6% relative DA gain even when target categories are absent from the retrieval pool).

23.
arXiv (CS.AI) 2026-06-16

Posterior Twins: Distributional Behavioral Simulation for Enterprise Decisions

作者:

arXiv:2606.16415v1 Announce Type: new Abstract: Enterprise behavioral simulation requires more than producing a plausible response. Many decisions depend on the shape of a population under a proposed action: which segments accept, defect, hesitate, or move into risk-sensitive states. This paper introduces Posterior Twins, a memory-grounded digital-twin approach that represents likely behavior as an updated distribution under a specific decision context. We evaluate a family of Twinning Labs behavioral-model operating points on a 226-example held-out behavioral-response benchmark and report both modal accuracy and Wasserstein-1 distance. The results show that modal accuracy and distributional fidelity identify different operating regimes. TL-Twin Alpha achieves the lowest observed Wasserstein-1 distance in the reported result set ($W_1 = 1.16$), while TL-Twin Delta and TL-Twin Gamma provide balanced operating points near the modal-accuracy frontier. The paper frames these results as a systems result: governed memory, behavioral model routing, scenario orchestration, distributional aggregation, and auditability are necessary for turning simulated behavior into reusable enterprise decision evidence.

24.
arXiv (math.PR) 2026-06-16

Riviera model with egoistical settlers

arXiv:2606.16791v1 Announce Type: cross Abstract: The Riviera model mimics a densifying settlement along the coastline. In the lattice version, houses are built sequentially in empty sites with the constraint that every newly built house has at least one empty neighboring site. The distribution of clusters of adjacent houses does not obey a closed set of evolutionary equations, but the void-cluster-void distribution does. We compute the latter and extract the cluster distribution from it. In the jammed state, when all voids have length one and the evolution ceases, the cluster distribution has a neat form and exhibits a factorial decay with the length of the cluster. To investigate finite systems, we employ a static approach directly treating jammed states. If the coastline is a finite segment, we determine the statistics of the number of empty sites in the jammed state (the average, variance, and higher cumulants). We also study a continuum version in which houses are built along the line so that each newly built house is sufficiently separated from at least one neighboring house.

25.
arXiv (CS.AI) 2026-06-24

Deciphering Fingerprints of 3D Molecular Surfaces for Accurate Epitope Prediction

arXiv:2606.23830v1 Announce Type: cross Abstract: Molecular surfaces encode the geometric and physicochemical patterns that determine antibody-antigen recognition, central to epitope prediction. However, existing methods rely on sequences or backbone structures and struggle to capture discontinuous, surface-driven epitopes. This study presents SurfBind, a surface-centric learning framework for epitope prediction that operates directly on molecular surface representations. SurfBind integrates geometric and physicochemical cues through a Transformer-based architecture with patch-level surface modeling, binder-aware cross-attention, and a hierarchical coarse-to-fine prediction paradigm. Experiments on challenging epitope identification benchmarks, including SAbDab and DB5.5, demonstrate that SurfBind achieves state-of-the-art performance and strong generalization across unseen antibodies and conformational states, highlighting the value of interaction-aware surface modeling for understanding the crucial mechanisms of protein-protein interactions.