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02.
arXiv (CS.CV) 2026-06-19

MMD-SLAM: Structure-Enhanced Multi-Meta Gaussian Distribution-Guided Visual SLAM

3D Gaussian Splatting (3DGS) has significantly boosted novel view synthesis and high-fidelity scene reconstruction, expanding the potential of 3DGS-based Visual Simultaneous Localization and Mapping (SLAM) methods. However, most existing systems fail to fully exploit the underlying structural information, which limits rendering quality and often leads to inconsistent maps. To address these limitations, we propose MMD-SLAM, a structure-enhanced Visual SLAM framework that leverages the Atlanta World (AW) assumption to guide a Multi-Meta Gaussian representation for photorealistic mapping. First, we introduce a point-line fusion strategy for pose optimization, where 3D line segments are incorporated to improve tracking robustness and provide additional constraints for mapping. Second, we design a Multi-Meta Gaussian representation with dominant directions, explicitly encoding structural priors from the AW hypothesis. Finally, we propose a Gaussian evolution strategy that adapts to scene geometry and incorporates structural cues into global optimization. Extensive experiments demonstrate that these innovations enable MMD-SLAM to achieve state-of-the-art performance in both tracking accuracy and mapping quality. e.g., our method achieves a 48.56% reduction in ATE RMSE on ScanNet and a 5.71% improvement in PSNR on Replica, compared with MonoGS.

04.
bioRxiv (Bioinfo) 2026-06-15

DAQplugin: Deep Learning based Real-time Model Evaluation Plugin for ChimeraX

Although an increasing number of protein structures are determined by cryogenic electron microscopy (cryo-EM), protein structure modeling frequently suffers from residue misassignments and sequence register shifts, particularly in regions with ambiguous density. Here, we present DAQplugin, a ChimeraX plugin that performs real-time evaluation of protein models against cryo-EM density maps using the deep-learning-based residue-wise model quality (DAQ) score. Unlike existing validation tools that are typically applied after model construction, DAQplugin enables real-time deep-learning-based validation during model building and refinement. To our knowledge, DAQplugin is the first tool that provides real-time deep-learning based validation of protein models for cryo-EM map within an interactive modeling environment. In addition to identifying potential modeling errors, DAQplugin also provides guidance for correcting sequence register shifts by suggesting alternative residue placements along the backbone. The computation in this plugin is designed to run efficiently on general CPUs without requiring GPU hardware. Using DAQplugin, users can perform deep-learning-based validation on standard laptops during interactive model building, model-map fitting, and refinement. DAQplugin is able to facilitate more accurate interpretation of cryo-EM density maps and improve the reliability assessment of protein structure models.

05.
arXiv (CS.CL) 2026-06-18

ActMem: Bridging the Gap Between Memory Retrieval and Reasoning in LLM Agents

Memory management is essential for LLM agents in long-term interactions. Current memory frameworks typically treat agents as passive ``recorders'' and retrieve information without understanding its deeper implications. They may fail in scenarios requiring reasoning and complex decision-making. To bridge this critical gap, we propose a novel actionable memory framework called ActMem that integrates memory retrieval with active causal reasoning. ActMem transforms unstructured dialogue history into a structured causal and semantic graph. By leveraging counterfactual reasoning and commonsense completion, it enables agents to deduce implicit constraints and resolve potential conflicts between past states and current intentions. Furthermore, we introduce a comprehensive dataset ActMemEval to evaluate agent reasoning capabilities in logic-driven scenarios, moving beyond the fact-retrieval focus of existing memory benchmarks. Experiments demonstrate that ActMem significantly outperforms baselines in handling complex, memory-dependent tasks, paving the way for more consistent and reliable intelligent assistants.

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

PorTEXTO: A European Portuguese Benchmark for Visual Text Extraction

European Portuguese (pt-PT) is largely absent from OCR benchmarks, which skew toward high-resource languages. The few benchmarks that cover pt-PT focus on historical artifacts and literature. This work addresses modern OCR applications, introducing PorTEXTO, the first benchmark for contemporary and culturally relevant pt-PT visual text extraction. To ascertain quality, we employ an annotation pipeline combining transcriptions from a frontier LVLM with exhaustive review by native speakers. We observe a sharp performance drop from synthetic to real world samples in most models, and find that, currently, specialized multilingual data is a better driver for pt-PT performance than model size or resolution budget, motivating the release of open pt-PT OCR resources.

07.
arXiv (CS.AI) 2026-06-18

TMR-GGNN: Credit Card Fraud Detection based on Time-Aware Multi-Relational Guided Graph Neural Network

arXiv:2606.18444v1 Announce Type: cross Abstract: In recent years, credit card fraud detection has faced significant challenges due to highly imbalanced data, evolving fraud patterns, and complex relational structures among transaction entities. To address these issues, this research proposes a novel framework called Timeaware Multi Relational Guided Graph Neural Network (TMR GGNN). Particularly, the proposed TMR GGNN extends the encoder decoder Graph Neural Network GNN architecture by modeling heterogeneous interactions across customers, merchants, devices, and IPs over temporal windows. Subsequently, the proposed TMR GGNN approach constructs a dynamic, multi relational graph and incorporates a time aware relational attention mechanism within the encoder to adaptively weigh the transaction relevance based on temporal proximity and semantic context. Consequently, the decoder employs a contrastive learning module to distinguish between real and synthesized transaction patterns, while improving the models generalization of rare fraud cases. Additionally, to effectively manage severe class imbalances and emphasize discriminative learning, a composite loss function combining Information Noise Contrastive Estimation (InfoNCE) based contrastive loss with Focal Loss is introduced. This integration assists in improving fraud identification while mitigating false negatives.

08.
arXiv (CS.CL) 2026-06-11

TokenRatio: Principled Token-Level Preference Optimization via Ratio Matching

Direct Preference Optimization (DPO) is a widely used RL-free method for aligning language models from pairwise preferences, but it models preferences over full sequences even though generation is driven by per-token decisions. Existing token-level extensions typically decompose a sequence-level Bradley-Terry objective across timesteps, leaving per-prefix (state-wise) optimality implicit. We study how to recover token-level preference optimality using only standard sequence-level pairwise comparisons. We introduce Token-level Bregman Preference Optimization (TBPO), which posits a token-level Bradley-Terry preference model over next-token actions conditioned on the prefix, and derive a Bregman-divergence density-ratio matching objective that generalizes the logistic/DPO loss while preserving the optimal policy induced by the token-level model and maintaining DPO-like simplicity. We introduce two instantiations: TBPO-Q, which explicitly learns a lightweight state baseline, and TBPO-A, which removes the baseline through advantage normalization. Across instruction following, helpfulness/harmlessness, and summarization benchmarks, TBPO improves alignment quality and training stability and increases output diversity relative to strong sequence-level and token-level baselines.

09.
arXiv (CS.AI) 2026-06-12

On Approximating the Dynamic Response of Synchronous Generators via Operator Learning: A Step Towards Building Deep Operator-based Power Grid Simulators

arXiv:2301.12538v2 Announce Type: replace-cross Abstract: This paper develops an Operator Learning framework for approximating the dynamic response of synchronous generators. The framework can be used to (i) build a neural network-based generator model that interacts with a power grid simulator or (ii) shadow the true generator's transient response. First, we develop a data-driven Deep Operator Network (DeepONet) to approximate the infinite-dimensional solution operator of the generators. Then, we design a numerical scheme based on DeepONet that simulates the generator's response over a given time horizon. The proposed scheme recursively employs the trained DeepONet to simulate the response for a given multi-dimensional input that describes the interaction between the generator and the power grid. In addition, we design a residual DeepONet numerical scheme that can incorporate information from existing mathematical models. We accompany this residual DeepONet scheme with an estimate for the prediction's cumulative error. Finally, we build a data aggregation (DAgger) strategy that allows fine-tuning of DeepONets using aggregated training data that the DeepONets will likely encounter during interactive simulations with other grid components. As a proof of concept, we demonstrate that the proposed frameworks can effectively approximate the transient model of a synchronous generator.

10.
arXiv (CS.AI) 2026-06-18

Explaining Attention with Program Synthesis

arXiv:2606.19317v1 Announce Type: cross Abstract: A longstanding goal of research on interpretable deep learning is to replace opaque neural computations with human-meaningful symbolic descriptions. In this paper, we propose an approach for approximating the behavior of components of deep networks with executable programs. We focus on attention heads in transformer language models. For a given head, we first compute its associated attention matrices on a collection of randomly selected training examples. Next, we prompt a pre-trained language model with a summary of these matrices, and instruct it to generate a set of Python programs that can reproduce the associated attention patterns given only text from the input sentence. Finally, we re-rank programs according to how well our final set of programs predict behavior on held-out inputs. We demonstrate that a set of fewer than 1,000 such generated programs can reproduce the attention patterns of heads in GPT-2, TinyLlama-1.1B, and Llama-3B, achieving an average Intersection-over-Union similarity above 75% on TinyStories. Moreover, the best-fit programs can replace neural attention heads without substantially affecting model behavior: replacing 25% of attention heads with programmatic surrogates across the three models incurs only a 16% average perplexity increase, while maintaining performance on a variety of downstream question answering benchmarks. This work contributes a scalable pipeline for reverse-engineering attention heads in transformer models using human-readable, executable code, advancing a path toward symbolic transparency in neural models.

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

CisTransCell: Single-Cell Perturbation Prediction via Gene Function, Regulatory Control, and Cellular Context

arXiv:2606.13713v1 Announce Type: cross Abstract: Predicting cellular transcriptional responses to genetic perturbations is a central problem in single-cell biology, especially in the zero-shot setting where the perturbed gene or gene combination is unseen during training. A major difficulty is that perturbation effects are not determined by expression state alone: they depend on how the perturbed gene product influences other genes and proteins, how those downstream factors act on cis-regulatory elements, and which regulatory programs are active in the current cell state. To better capture this biological complexity, we propose CisTransCell, a cell-conditioned multi-modal framework for single-cell perturbation prediction that augments each gene with two complementary priors: a regulatory-sequence prior that captures how the gene is controlled, and a coding-sequence prior that captures what the gene product does. By integrating these priors with cellular expression state, CisTransCell models perturbation response as a cascade from gene function to regulatory control to downstream transcriptional change. Experiments on benchmark single-cell perturbation datasets show that CisTransCell achieves strong performance in zero-shot perturbation prediction.

12.
arXiv (CS.AI) 2026-06-11

T2S: A Rehearsal-Based Approach for Extraction-Resistant Model Watermarking

arXiv:2606.11698v1 Announce Type: cross Abstract: Model watermarking safeguards AI model intellectual property by embedding distinctive knowledge that induces unique behavioral signatures. The primary technical challenge lies in ensuring watermark robustness against various post-processing attacks on the watermarked model. Model extraction attacks emerge as the most severe threat, where adversaries exploit prediction outputs to train surrogate models that illegally replicate the original model's functionality. In this work, we propose a rehearsal-based watermark embedding framework to enhance the robustness of model watermarks against model extraction attacks. By simulating the extraction process, our method leverages the loss of a simulated stolen model on a trigger set as a training signal to fine-tune the watermark knowledge within the target model. This fine-tuning step encourages the watermark to be embedded in a way that boosts transferability, thereby increasing its chances of persisting and remaining detectable in stolen models. Comprehensive experiments conducted under diverse settings demonstrate that the proposed method significantly improves the robustness of model watermarks against both model extraction and subsequent watermark removal attacks.

13.
arXiv (CS.AI) 2026-06-19

Hidden Anchors in Multi-Agent LLM Deliberation

arXiv:2606.19494v1 Announce Type: new Abstract: Multi-agent LLM deliberation, where agents exchange and revise answers over several rounds, is increasingly used to improve reasoning and accuracy, yet how and why it works is rarely modelled. Such deliberation mirrors how humans reach decisions. As social animals we are pulled both by the group, the herd effect that classical opinion-dynamics models such as DeGroot and Friedkin–Johnsen capture, and by our own internal belief, which they do not. We model multi-agent deliberation as a closed-loop dynamical system in which each agent carries a hidden internal belief, its anchor, that continually pulls its opinion regardless of its neighbours. We show this anchor can be recovered from the deliberation alone, and that it explains a behaviour classical consensus rules forbid: an agent's confidence in the correct answer can climb past where any agent started, escaping the space (convexhull) formed by the initial beliefs. Checking whether the recovered anchor also predicts held-out runs (generalizes) gives a simple test for when a model is truly driven bysuch an anchor. Across three open-weight model families this is a spectrum, not all-or-nothing. All anchors' influence are about equally strongly, but they differ in where the anchor sits, and only when it sits far from the initial opinions does deliberation escape the hull and need the full closed-loop model.

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

GIST-CMTF: Goal-State Inference for Causal Minimal Tool Filtering in LLM Agents

arXiv:2606.16813v1 Announce Type: new Abstract: Tool-augmented LLM agents rely on runtime filtering to decide which tools should be visible at each step. Causal Minimal Tool Filtering (CMTF) reduces tool-choice confusion by exposing only the next causally necessary tool frontier, but it assumes that the user request has already been mapped to a symbolic goal state. In practice, requests such as "handle my appointment" or "take care of this email" may correspond to multiple possible goals. This creates wrong-goal execution, where an agent follows a valid causal tool path for an unintended objective. We introduce GIST-CMTF, a goal-state inference layer that predicts candidate symbolic goals over the same state-transition vocabulary used by CMTF, estimates ambiguity, and either applies CMTF or exposes clarification as a causal action that produces missing goal or state variables. We evaluate GIST-CMTF across seven model backends, six filtering methods, and 120 controlled tool-use tasks. GIST-CMTF achieves 97.0% task success, compared with 80.1% for top-goal CMTF and 82.9% for semantic-goal CMTF. It reduces wrong-goal execution from 19.4% under top-goal CMTF to 2.5%, while preserving the one-tool exposure of causal filtering and using substantially fewer tokens than all-tools exposure. These results suggest that reliable tool-augmented agents should validate goal state, not only tool relevance, before exposing external actions.

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

Last-Iterate Convergence of Optimistic Multiplicative Weight Update

arXiv:2606.11773v1 Announce Type: cross Abstract: Optimistic Gradient Descent Ascent (OGDA) and Optimistic Multiplicative-Weights Update (OMWU) are two very popular algorithms to solve convex/concave saddle-point problems, where OMWU is the non-Euclidean, entropic version of OGDA. It is known since the '80s that the last iterate of OGDA asymptotically converges to a saddle point in smooth problems. On the other hand, it is unknown if OMWU has the same property. In this paper, I show that OMWU converges asymptotically for smooth convex-concave saddle-point problems, with a small enough constant learning rate. The result does not require uniqueness, strict complementarity, an error bound, or initialization near a solution. The main new ingredient is a boundary argument showing that every cluster point satisfies the inactive-coordinate KKT inequalities. The boundary argument was discovered with assistance from ChatGPT and is documented in the appendix.

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

History of the Muddy Children Puzzle

arXiv:2606.13703v1 Announce Type: new Abstract: The Muddy Children Puzzle is a puzzle about knowledge and ignorance that has been inspiring for the development of epistemic logic. Who came up with it first? This is unclear. We trace the origin of the Muddy Children Puzzle through logical and literary publications over the past two centuries. The puzzle inspired a numerous variations such as involving numbers or coloured hats. We also present a novel hats puzzle involving self-reference.

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

MARIC: Multi-Agent Reasoning for Image Classification

Image classification has traditionally relied on parameter-intensive model training, requiring large-scale annotated datasets and extensive fine tuning to achieve competitive performance. While recent vision language models (VLMs) alleviate some of these constraints, they remain limited by their reliance on single pass representations, often failing to capture complementary aspects of visual content. In this paper, we introduce Multi Agent based Reasoning for Image Classification (MARIC), a multi agent framework that reformulates image classification as a collaborative reasoning process. MARIC first utilizes an Outliner Agent to analyze the global theme of the image and generate targeted prompts. Based on these prompts, three Aspect Agents extract fine grained descriptions along distinct visual dimensions. Finally, a Reasoning Agent synthesizes these complementary outputs through integrated reflection step, producing a unified representation for classification. By explicitly decomposing the task into multiple perspectives and encouraging reflective synthesis, MARIC mitigates the shortcomings of both parameter-heavy training and monolithic VLM reasoning. Experiments on 4 diverse image classification benchmark datasets demonstrate that MARIC significantly outperforms baselines, highlighting the effectiveness of multi-agent visual reasoning for robust and interpretable image classification.

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

S-GBT: Smooth Growth Bound Tensor for Certified Robustness Against Word Substitution Attacks in NLP

Despite recent progress in Natural Language Processing (NLP), models remain vulnerable to word substitution attacks. Most existing defenses focus on first order sensitivity and measure how much the output changes when the input is slightly perturbed. However, they ignore how this sensitivity evolves, which is described by curvature. When gradients vary sharply, models can still fail. This paper introduces the Smooth Growth Bound Tensor (S-GBT), a second order method that bounds the Hessian element-wise, for which we provide formal theoretical proofs on the resulting robustness bounds. A regularization term is added during training to minimize these bounds. This yields tighter certified robustness against word substitution attacks. The change in the output under word substitution is bounded by both a linear term and a quadratic term. S-GBT is derived for two architectures: Long Short-Term Memory (LSTM) and Convolutional Neural Networks (CNN). The method is integrated directly into the training objective. Its effectiveness is evaluated on multiple benchmark datasets. The results show that combining first and second order regularization improves certified robust accuracy by up to 23.4% compared to prior methods, while clean accuracy remains competitive. These findings indicate that controlling both the gradient and its variation is a promising direction for building more robust models.

19.
arXiv (quant-ph) 2026-06-16

Decoherence-free algebras in quantum dynamics

arXiv:2403.12926v2 Announce Type: replace Abstract: In this Article we analyze the algebraic properties of the asymptotic dynamics of finite-dimensional open quantum systems in the Heisenberg picture. In particular, a natural product (Choi-Effros product) can be defined in the asymptotic regime. Motivated by this structure, we introduce a new space called the Choi-Effros decoherence-free algebra. Interestingly, this space is both a C*-algebra with respect to the composition product, and a B*-algebra with respect to the Choi-Effros product. Moreover, such space admits a direct-sum decomposition revealing a clear relationship with the attractor subspace of the dynamics. In particular, the equality between the attractor subspace and the Choi-Effros decoherence-free algebra is a necessary and sufficient condition for a faithful dynamics. Finally, we show how all the findings do not rely on complete positivity but on the much weaker Schwarz property.

20.
arXiv (quant-ph) 2026-06-19

Transfer-matrix functions for algebraically decaying interactions in variational infinite matrix product states

作者:

arXiv:2606.20522v1 Announce Type: cross Abstract: Variational infinite matrix product state (iMPS) calculations usually make Hamiltonians with algebraically decaying interactions compatible with standard MPO algorithms by first replacing the target Hamiltonian with a finite-pole sum-of-exponentials surrogate, thereby introducing a Hamiltonian-representation residual. We formulate the fixed-$D$ variational energy without introducing such a surrogate. For a fixed finite-$D$ MPS, the algebraic tail can be summed directly through the connected transfer matrix: the tail $e^{\mathrm{i} Qr}/r^\alpha$ is represented by the matrix function $F_{\alpha,Q}(\widetilde{T}_A)$, with $F_{\alpha,Q}(z)=\operatorname{Li}_\alpha(e^{\mathrm{i} Q}\,z)/z$. We evaluate the resulting matrix-function action using a Krylov method and obtain stable gradients by combining a Fréchet adjoint with implicit fixed-point differentiation. Benchmarks on long-range free fermions and the inverse-square Heisenberg family, including the Haldane–Shastry point, validate the transfer-matrix-function formulation. A long-range Ising-chain calculation illustrates a practical consequence of avoiding a finite-pole Hamiltonian representation. At a fixed, independently known critical field, finite-pole surrogate Hamiltonians can bias a critical diagnostic away from criticality, whereas the matrix-function calculation retains the expected critical signatures of the target algebraic Hamiltonian.

21.
arXiv (CS.LG) 2026-06-12

Robust State-Conditional Feature-Weighted Jump Models for Temporal Clustering

arXiv:2606.13146v1 Announce Type: cross Abstract: We propose a robust feature-weighted jump model for time-dependent clustering. A penalty is used to encourage smoothness of transitions over time, while robustness is achieved through the use of a Tukey's biweight loss function. An additional parameter controls the variability of feature weights across states, allowing the model to assign state-specific relevance to each feature. We illustrate in simulation how the method accurately recovers the true cluster sequence and reliably identifies relevant features, outperforming competing approaches, particularly in the presence of outliers. We conclude with two empirical applications, one on the number of conflict-related homicides in Kosovo in the period 1998-2000, and another on macroeconomic performance of twelve European countries in the period 1949-2024.

22.
arXiv (CS.CL) 2026-06-11

Where Do Backdoors Live? A Component-Level Analysis of Backdoor Propagation in Speech Language Models

Speech language models (SLMs) are systems of systems: independent components that unite to achieve a common goal. Despite their heterogeneous nature, SLMs are often studied end-to-end; how information flows through the pipeline remains obscure. We investigate this question through the lens of backdoor attacks. We first establish that backdoors can propagate through the SLM, leaving all tasks highly vulnerable. From this, we design a component analysis to discover the role each component takes in backdoor learning. We find that backdoor persistence or erasure is highly dependent on the targeted component. Beyond propagation, we examine how backdoors are encoded in shared multitask embeddings, showing that poisoned samples are not directly separable from benign ones, challenging a common separability assumption used in filtering defenses. Our findings emphasize the need to treat multimodal pipelines as intricate systems with unique vulnerabilities, not solely extensions of unimodal ones.

23.
arXiv (CS.AI) 2026-06-19

A Deep Generative Model for Resting-State EEG Synthesis and Transferable Representation Learning

arXiv:2503.02636v5 Announce Type: replace-cross Abstract: Resting-state EEG provides a non-invasive view of spontaneous brain activity, but extracting meaningful patterns is often limited by scarce high-quality data and reliance on manually engineered features. Generative adversarial networks (GANs) can synthesize neural signals and learn transferable representations directly from raw data, a dual capability that remains underexplored in EEG research. Here, we introduce REST-GAN, a GAN-based framework for resting-state EEG that combines adversarial training with an auxiliary self-supervised reconstruction objective to support signal synthesis and unsupervised feature extraction. Although trained only on raw time-domain signals, without explicit frequency-domain or sensor-topographic supervision, the generated time series reproduced key temporal, spectral, and connectivity properties of real EEG. In band-power feature space, generated samples showed high precision and recall across eyes-open and eyes-closed conditions (EO: 0.91/0.67; EC: 0.87/0.65), while group-average spectral coherence matrices showed low mean absolute differences from real data across frequency bands (~0.01-0.03). The representations learned by the model's critic transferred to independent resting-state demographic classification tasks, outperforming models trained directly on raw EEG and showing competitive performance relative to a recent EEG foundation model, while requiring substantially less training data and computational resources. These findings highlight a computationally efficient, architecture-driven strategy in which generative models serve not only as EEG signal generators, but also as unsupervised feature extractors. This approach may support more data-efficient EEG analysis while reducing reliance on manual feature engineering. The implementation code for REST-GAN is available at: https://github.com/Yeganehfrh/REST-GAN.

24.
arXiv (CS.CV) 2026-06-18

Learning Patient-Specific Disease Dynamics with Latent Flow Matching for Longitudinal Imaging Generation

Understanding disease progression is a central clinical challenge with direct implications for early diagnosis and personalized treatment. While recent generative approaches have attempted to model progression, key mismatches remain: disease dynamics are inherently continuous and monotonic, yet latent representations are often scattered, lacking semantic structure, and diffusion-based models disrupt continuity with random denoising process. In this work, we propose to treat the disease dynamic as a velocity field and leverage Flow Matching (FM) to align the temporal evolution of patient data. Unlike prior methods, it captures the intrinsic dynamic of disease, making the progression more interpretable. However, a key challenge remains: in latent space, Auto-Encoders (AEs) do not guarantee alignment across patients or correlation with clinical-severity indicators (e.g., age and disease conditions). To address this, we propose to learn patient-specific latent alignment, which enforces patient trajectories to lie along a specific axis, with magnitude increasing monotonically with disease severity. This leads to a consistent and semantically meaningful latent space. Together, we present $\Delta$-LFM, a framework for modeling patient-specific latent progression with flow matching. Across three longitudinal MRI benchmarks, $\Delta$-LFM demonstrates strong empirical performance and, more importantly, offers a new framework for interpreting and visualizing disease dynamics.

25.
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.