Daily Papers

Recent advances in deep generative models have led to immense progress in 3D shape synthesis. While existing models are able to synthesize shapes represented as voxels, point-clouds, or implicit functions, these methods only indirectly enforce the plausibility of the final 3D shape surface. Here we present a 3D shape synthesis framework (SurfGen) that directly applies adversarial training to the object surface. Our approach uses a differentiable spherical projection layer to capture and represent the explicit zero isosurface of an implicit 3D generator as functions defined on the unit sphere. By processing the spherical representation of 3D object surfaces with a spherical CNN in an adversarial setting, our generator can better learn the statistics of natural shape surfaces. We evaluate our model on large-scale shape datasets, and demonstrate that the end-to-end trained model is capable of generating high fidelity 3D shapes with diverse topology.

Optimizing communication topology in LLM-based multi-agent system is critical for enabling collective intelligence. Existing methods mainly rely on spatio-temporal interaction paradigms, where the sequential execution of multi-round dialogues incurs high latency and computation. Motivated by the recent insights that evaluation and debate mechanisms can improve problem-solving in multi-agent systems, we propose TopoDIM, a framework for one-shot Topology generation with Diverse Interaction Modes. Designed for decentralized execution to enhance adaptability and privacy, TopoDIM enables agents to autonomously construct heterogeneous communication without iterative coordination, achieving token efficiency and improved task performance. Experiments demonstrate that TopoDIM reduces total token consumption by 46.41% while improving average performance by 1.50% over state-of-the-art methods. Moreover, the framework exhibits strong adaptability in organizing communication among heterogeneous agents. Code is available at: https://anonymous.4open.science/r/TopoDIM-8D35/

Metapopulation epidemic models are a valuable tool for studying large-scale outbreaks. With the limited availability of epidemic tracing data, it is challenging to infer the essential constituents of these models, namely, the epidemic parameters and the relevant mobility network between subpopulations. Either one of these constituents can be estimated while assuming the other; however, the problem of their joint inference has not yet been solved. Here, we propose two encoder-decoder deep learning architectures that infer metapopulation mobility graphs from time-series data, with and without the assumption of epidemic model parameters. Evaluation across diverse random and empirical mobility networks shows that the proposed approach outperforms the state-of-the-art topology inference. Further, we show that topology inference improves dramatically with data on additional pathogens. Our study establishes a robust framework for simultaneously inferring epidemic parameters and topology, addressing a persistent gap in modeling disease propagation.

Modeling medical vessel-like anatomy is challenging due to its intricate topology and sensitivity to dataset shifts. Consequently, task-specific models often suffer from topological inconsistencies, including artificial disconnections and spurious merges. Motivated by the promise of multimodal large language models (MLLMs) for zero-shot generalization, we propose TubeMLLM, a unified foundation model that couples structured understanding with controllable generation for medical vessel-like anatomy. By integrating topological priors through explicit natural language prompting and aligning them with visual representations in a shared-attention architecture, TubeMLLM significantly enhances topology-aware perception. Furthermore, we construct TubeMData, a pionner multimodal benchmark comprising comprehensive topology-centric tasks, and introduce an adaptive loss weighting strategy to emphasize topology-critical regions during training. Extensive experiments on fifteen diverse datasets demonstrate our superiority. Quantitatively, TubeMLLM achieves state-of-the-art out-of-distribution performance, substantially reducing global topological discrepancies on color fundus photography (decreasing the β_{0} number error from 37.42 to 8.58 compared to baselines). Notably, TubeMLLM exhibits exceptional zero-shot cross-modality transferring ability on unseen X-ray angiography, achieving a Dice score of 67.50% while significantly reducing the β_{0} error to 1.21. TubeMLLM also maintains robustness against degradations such as blur, noise, and low resolution. Furthermore, in topology-aware understanding tasks, the model achieves 97.38% accuracy in evaluating mask topological quality, significantly outperforming standard vision-language baselines.

Accurate anatomical labeling and analysis of the pulmonary structure and its surrounding anatomy from thoracic CT is getting increasingly important for understanding the etilogy of abnormalities or supporting targetted therapy and early interventions. Whilst lung and airway cell atlases have been attempted, there is a lack of fine-grained morphological atlases that are clinically deployable. In this work, we introduce AirMorph, a robust, end-to-end deep learning pipeline enabling fully automatic and comprehensive airway anatomical labeling at lobar, segmental, and subsegmental resolutions that can be used to create digital atlases of the lung. Evaluated across large-scale multi-center datasets comprising diverse pulmonary conditions, the AirMorph consistently outperformed existing segmentation and labeling methods in terms of accuracy, topological consistency, and completeness. To simplify clinical interpretation, we further introduce a compact anatomical signature quantifying critical morphological airway features, including stenosis, ectasia, tortuosity, divergence, length, and complexity. When applied to various pulmonary diseases such as pulmonary fibrosis, emphysema, atelectasis, consolidation, and reticular opacities, it demonstrates strong discriminative power, revealing disease-specific morphological patterns with high interpretability and explainability. Additionally, AirMorph supports efficient automated branching pattern analysis, potentially enhancing bronchoscopic navigation planning and procedural safety, offering a valuable clinical tool for improved diagnosis, targeted treatment, and personalized patient care.

Berry curvature physics and quantum geometric effects have been instrumental in advancing topological condensed matter physics in recent decades. Although Landau level-based flat bands and conventional 3D solids have been pivotal in exploring rich topological phenomena, they are constrained by their limited ability to undergo dynamic tuning. In stark contrast, moiré systems have risen as a versatile platform for engineering bands and manipulating the distribution of Berry curvature in momentum space. These moiré systems not only harbor tunable topological bands, modifiable through a plethora of parameters, but also provide unprecedented access to large length scales and low energy scales. Furthermore, they offer unique opportunities stemming from the symmetry-breaking mechanisms and electron correlations associated with the underlying flat bands that are beyond the reach of conventional crystalline solids. A diverse array of tools, encompassing quantum electron transport in both linear and non-linear response regimes and optical excitation techniques, provide direct avenues for investigating Berry physics. This review navigates the evolving landscape of tunable moiré materials, highlighting recent experimental breakthroughs in the field of topological physics. Additionally, we delineate several challenges and offer insights into promising avenues for future research.

We introduce a new generative model that combines latent diffusion with persistent homology to create 3D shapes with high diversity, with a special emphasis on their topological characteristics. Our method involves representing 3D shapes as implicit fields, then employing persistent homology to extract topological features, including Betti numbers and persistence diagrams. The shape generation process consists of two steps. Initially, we employ a transformer-based autoencoding module to embed the implicit representation of each 3D shape into a set of latent vectors. Subsequently, we navigate through the learned latent space via a diffusion model. By strategically incorporating topological features into the diffusion process, our generative module is able to produce a richer variety of 3D shapes with different topological structures. Furthermore, our framework is flexible, supporting generation tasks constrained by a variety of inputs, including sparse and partial point clouds, as well as sketches. By modifying the persistence diagrams, we can alter the topology of the shapes generated from these input modalities.

This work studies the challenge of transfer animations between characters whose skeletal topologies differ substantially. While many techniques have advanced retargeting techniques in decades, transfer motions across diverse topologies remains less-explored. The primary obstacle lies in the inherent topological inconsistency between source and target skeletons, which restricts the establishment of straightforward one-to-one bone correspondences. Besides, the current lack of large-scale paired motion datasets spanning different topological structures severely constrains the development of data-driven approaches. To address these limitations, we introduce Motion2Motion, a novel, training-free framework. Simply yet effectively, Motion2Motion works with only one or a few example motions on the target skeleton, by accessing a sparse set of bone correspondences between the source and target skeletons. Through comprehensive qualitative and quantitative evaluations, we demonstrate that Motion2Motion achieves efficient and reliable performance in both similar-skeleton and cross-species skeleton transfer scenarios. The practical utility of our approach is further evidenced by its successful integration in downstream applications and user interfaces, highlighting its potential for industrial applications. Code and data are available at https://lhchen.top/Motion2Motion.

Electroencephalography (EEG) offers a non-invasive lens into human brain activity, but building large-scale models is hampered by topological heterogeneity: each public EEG data defines its own electrode layout, limiting generalization. We introduce LUNA (Latent Unified Network Architecture), a self-supervised foundation model that reconciles disparate electrode geometries while scaling linearly -- not quadratically -- with channel count. LUNA compresses multi-channel EEG into a fixed-size, topology-agnostic latent space via learned queries and cross-attention. Downstream transformer blocks then operate exclusively on this latent representation using patch-wise temporal self-attention, decoupling computation from electrode count. Pre-trained on TUEG and Siena (over 21,000 hours of raw EEG across diverse montages) using a masked-patch reconstruction objective, LUNA transfers effectively to four downstream tasks: abnormality detection, artifact rejection, slowing classification, and emotion recognition. It demonstrates highly competitive performance across several benchmarks, achieving state-of-the-art results on TUAR and TUSL, e.g., 0.921 AUROC on TUAR, while reducing FLOPs by 300x and trimming GPU memory use by up to 10x. Critically, these gains are consistent across all evaluated electrode configurations. Code is available at https://github.com/pulp-bio/BioFoundation

The Game of Life (Life), a well known algorithm within the broader class of cellular automata (CA), exhibits complex emergent dynamics, with extreme sensitivity to initial conditions. Modeling and predicting such intricate behavior without explicit knowledge of the system's underlying topology presents a significant challenge, motivating the development of algorithms that can generalize across various grid configurations and boundary conditions. We develop a decoder-only generative pretrained transformer model to solve this problem, showing that our model can simulate Life on a toroidal grid with no prior knowledge on the size of the grid, or its periodic boundary conditions (LifeGPT). LifeGPT is topology-agnostic with respect to its training data and our results show that a GPT model is capable of capturing the deterministic rules of a Turing-complete system with near-perfect accuracy, given sufficiently diverse training data. We also introduce the idea of an `autoregressive autoregressor' to recursively implement Life using LifeGPT. Our results pave the path towards true universal computation within a large language model (LLM) framework, synthesizing of mathematical analysis with natural language processing, and probing AI systems for situational awareness about the evolution of such algorithms without ever having to compute them. Similar GPTs could potentially solve inverse problems in multicellular self-assembly by extracting CA-compatible rulesets from real-world biological systems to create new predictive models, which would have significant consequences for the fields of bioinspired materials, tissue engineering, and architected materials design.

Electroencephalography (EEG) enables non-invasive monitoring of brain activity across clinical and neurotechnology applications, yet building foundation models for EEG remains challenging due to differing electrode topologies and computational scalability, as Transformer architectures incur quadratic sequence complexity. As a joint solution, we propose LuMamba (Latent Unified Mamba), a self-supervised framework combining topology-invariant encodings with linear-complexity state-space modeling, using LUNA's learned-query cross-attention mechanism for channel unification~luna, and FEMBA's bidirectional Mamba blocks for efficient temporal modeling~femba. Within this architecture, we provide the first systematic investigation of the Latent-Euclidean Joint-Embedding Predictive Architecture (LeJEPA) for biosignal learning. Pre-trained on over 21,000 hours of unlabeled EEG from the TUEG corpus, LuMamba is evaluated on five downstream tasks spanning abnormality detection, artifact recognition, and mental condition classification across electrode configurations ranging from 16 to 26 channels. In the pre-training objective, masked reconstruction alone yields structured but less generalizable representations, while LeJEPA alone produces diffuse embeddings; combining both objectives achieves the most robust performance. With only 4.6M parameters, LuMamba attains 80.99\% balanced accuracy on TUAB and achieves state-of-art performance on Alzheimer's detection (0.97 AUPR), while requiring 377times fewer FLOPS than state-of-art models at equivalent sequence lengths and scaling to 12times longer sequences before reaching typical GPU memory limits. Code is available at https://github.com/pulp-bio/biofoundation

Optimizing communication topology is fundamental to the efficiency and effectiveness of Large Language Model (LLM)-based Multi-Agent Systems (MAS). While recent approaches utilize reinforcement learning to dynamically construct task-specific graphs, they typically rely on single-sample policy gradients with absolute rewards (e.g., binary correctness). This paradigm suffers from severe gradient variance and the credit assignment problem: simple queries yield non-informative positive rewards for suboptimal structures, while difficult queries often result in failures that provide no learning signal. To address these challenges, we propose Graph-GRPO, a novel topology optimization framework that integrates Group Relative Policy Optimization. Instead of evaluating a single topology in isolation, Graph-GRPO samples a group of diverse communication graphs for each query and computes the advantage of specific edges based on their relative performance within the group. By normalizing rewards across the sampled group, our method effectively mitigates the noise derived from task difficulty variance and enables fine-grained credit assignment. Extensive experiments on reasoning and code generation benchmarks demonstrate that Graph-GRPO significantly outperforms state-of-the-art baselines, achieving superior training stability and identifying critical communication pathways previously obscured by reward noise.

Vision-language models (VLMs) have made significant strides in reasoning, yet they often struggle with complex multimodal tasks and tend to generate overly verbose outputs. A key limitation is their reliance on chain-of-thought (CoT) reasoning, despite many tasks benefiting from alternative topologies like trees or graphs. To address this, we introduce STELAR-Vision, a training framework for topology-aware reasoning. At its core is TopoAug, a synthetic data pipeline that enriches training with diverse topological structures. Using supervised fine-tuning and reinforcement learning, we post-train Qwen2VL models with both accuracy and efficiency in mind. Additionally, we propose Frugal Learning, which reduces output length with minimal accuracy loss. On MATH-V and VLM-S2H, STELAR-Vision improves accuracy by 9.7% over its base model and surpasses the larger Qwen2VL-72B-Instruct by 7.3%. On five out-of-distribution benchmarks, it outperforms Phi-4-Multimodal-Instruct by up to 28.4% and LLaMA-3.2-11B-Vision-Instruct by up to 13.2%, demonstrating strong generalization. Compared to Chain-Only training, our approach achieves 4.3% higher overall accuracy on in-distribution datasets and consistently outperforms across all OOD benchmarks. We have released datasets, and code will be available.

Vision-Language Pretraining (VLP) has shown impressive results on diverse downstream tasks by offline training on large-scale datasets. Regarding the growing nature of real-world data, such an offline training paradigm on ever-expanding data is unsustainable, because models lack the continual learning ability to accumulate knowledge constantly. However, most continual learning studies are limited to uni-modal classification and existing multi-modal datasets cannot simulate continual non-stationary data stream scenarios. To support the study of Vision-Language Continual Pretraining (VLCP), we first contribute a comprehensive and unified benchmark dataset P9D which contains over one million product image-text pairs from 9 industries. The data from each industry as an independent task supports continual learning and conforms to the real-world long-tail nature to simulate pretraining on web data. We comprehensively study the characteristics and challenges of VLCP, and propose a new algorithm: Compatible momentum contrast with Topology Preservation, dubbed CTP. The compatible momentum model absorbs the knowledge of the current and previous-task models to flexibly update the modal feature. Moreover, Topology Preservation transfers the knowledge of embedding across tasks while preserving the flexibility of feature adjustment. The experimental results demonstrate our method not only achieves superior performance compared with other baselines but also does not bring an expensive training burden. Dataset and codes are available at https://github.com/KevinLight831/CTP.

Although large language models (LLMs) have revolutionized natural language processing capabilities, their practical implementation as autonomous multi-agent systems (MAS) for industrial problem-solving encounters persistent barriers. Conventional MAS architectures are fundamentally restricted by inflexible, hand-crafted graph topologies that lack contextual responsiveness, resulting in diminished efficacy across varied academic and commercial workloads. To surmount these constraints, we introduce AMAS, a paradigm-shifting framework that redefines LLM-based MAS through a novel dynamic graph designer. This component autonomously identifies task-specific optimal graph configurations via lightweight LLM adaptation, eliminating the reliance on monolithic, universally applied structural templates. Instead, AMAS exploits the intrinsic properties of individual inputs to intelligently direct query trajectories through task-optimized agent pathways. Rigorous validation across question answering, mathematical deduction, and code generation benchmarks confirms that AMAS systematically exceeds state-of-the-art single-agent and multi-agent approaches across diverse LLM architectures. Our investigation establishes that context-sensitive structural adaptability constitutes a foundational requirement for high-performance LLM MAS deployments.

Lane segment topology reasoning constructs a comprehensive road network by capturing the topological relationships between lane segments and their semantic types. This enables end-to-end autonomous driving systems to perform road-dependent maneuvers such as turning and lane changing. However, the limitations in consistent positional embedding and temporal multiple attribute learning in existing methods hinder accurate roadnet reconstruction. To address these issues, we propose TopoStreamer, an end-to-end temporal perception model for lane segment topology reasoning. Specifically, TopoStreamer introduces three key improvements: streaming attribute constraints, dynamic lane boundary positional encoding, and lane segment denoising. The streaming attribute constraints enforce temporal consistency in both centerline and boundary coordinates, along with their classifications. Meanwhile, dynamic lane boundary positional encoding enhances the learning of up-to-date positional information within queries, while lane segment denoising helps capture diverse lane segment patterns, ultimately improving model performance. Additionally, we assess the accuracy of existing models using a lane boundary classification metric, which serves as a crucial measure for lane-changing scenarios in autonomous driving. On the OpenLane-V2 dataset, TopoStreamer demonstrates significant improvements over state-of-the-art methods, achieving substantial performance gains of +3.0% mAP in lane segment perception and +1.7% OLS in centerline perception tasks.

Generating motion for arbitrary skeletons is a longstanding challenge in computer graphics, remaining largely unexplored due to the scarcity of diverse datasets and the irregular nature of the data. In this work, we introduce AnyTop, a diffusion model that generates motions for diverse characters with distinct motion dynamics, using only their skeletal structure as input. Our work features a transformer-based denoising network, tailored for arbitrary skeleton learning, integrating topology information into the traditional attention mechanism. Additionally, by incorporating textual joint descriptions into the latent feature representation, AnyTop learns semantic correspondences between joints across diverse skeletons. Our evaluation demonstrates that AnyTop generalizes well, even with as few as three training examples per topology, and can produce motions for unseen skeletons as well. Furthermore, our model's latent space is highly informative, enabling downstream tasks such as joint correspondence, temporal segmentation and motion editing. Our webpage, https://anytop2025.github.io/Anytop-page, includes links to videos and code.

In biological research, fluorescence staining is a key technique to reveal the locations and morphology of subcellular structures. However, it is slow, expensive, and harmful to cells. In this paper, we model it as a deep learning task termed subcellular structure prediction (SSP), aiming to predict the 3D fluorescent images of multiple subcellular structures from a 3D transmitted-light image. Unfortunately, due to the limitations of current biotechnology, each image is partially labeled in SSP. Besides, naturally, subcellular structures vary considerably in size, which causes the multi-scale issue of SSP. To overcome these challenges, we propose Re-parameterizing Mixture-of-Diverse-Experts (RepMode), a network that dynamically organizes its parameters with task-aware priors to handle specified single-label prediction tasks. In RepMode, the Mixture-of-Diverse-Experts (MoDE) block is designed to learn the generalized parameters for all tasks, and gating re-parameterization (GatRep) is performed to generate the specialized parameters for each task, by which RepMode can maintain a compact practical topology exactly like a plain network, and meanwhile achieves a powerful theoretical topology. Comprehensive experiments show that RepMode can achieve state-of-the-art overall performance in SSP.

Long non-coding RNA, microRNA, and messenger RNA enable key regulations of various biological processes through a variety of diverse interaction mechanisms. Identifying the interactions and cross-talk between these heterogeneous RNA classes is essential in order to uncover the functional role of individual RNA transcripts, especially for unannotated and newly-discovered RNA sequences with no known interactions. Recently, sequence-based deep learning and network embedding methods are becoming promising approaches that can either predict RNA-RNA interactions from a sequence or infer missing interactions from patterns that may exist in the network topology. However, the majority of these methods have several limitations, eg, the inability to perform inductive predictions, to distinguish the directionality of interactions, or to integrate various sequence, interaction, and annotation biological datasets. We proposed a novel deep learning-based framework, rna2rna, which learns from RNA sequences to produce a low-dimensional embedding that preserves the proximities in both the interactions topology and the functional affinity topology. In this proposed embedding space, we have designated a two-part" source and target contexts" to capture the targeting and receptive fields of each RNA transcript, while encapsulating the heterogenous cross-talk interactions between lncRNAs and miRNAs. From experimental results, our method exhibits superior performance in AUPR rates compared to state-of-art approaches at predicting missing interactions in different RNA-RNA interaction databases and was shown to accurately perform link predictions to novel RNA sequences not seen at training time, even without any prior information. Additional results suggest that our proposed framework can capture a manifold for heterogeneous RNA sequences to discover novel functional annotations.

Power flow (PF) calculations are the backbone of real-time grid operations, across workflows such as contingency analysis (where repeated PF evaluations assess grid security under outages) and topology optimization (which involves PF-based searches over combinatorially large action spaces). Running these calculations at operational timescales or across large evaluation spaces remains a major computational bottleneck. Additionally, growing uncertainty in power system operations from the integration of renewables and climate-induced extreme weather also calls for tools that can accurately and efficiently simulate a wide range of scenarios and operating conditions. Machine learning methods offer a potential speedup over traditional solvers, but their performance has not been systematically assessed on benchmarks that capture real-world variability. This paper introduces PFΔ, a benchmark dataset for power flow that captures diverse variations in load, generation, and topology. PFΔ contains 859,800 solved power flow instances spanning six different bus system sizes, capturing three types of contingency scenarios (N , N -1, and N -2), and including close-to-infeasible cases near steady-state voltage stability limits. We evaluate traditional solvers and GNN-based methods, highlighting key areas where existing approaches struggle, and identifying open problems for future research. Our dataset is available at https://huggingface.co/datasets/pfdelta/pfdelta/tree/main and our code with data generation scripts and model implementations is at https://github.com/MOSSLab-MIT/pfdelta.

We present EuLearn, the first surface datasets equitably representing a diversity of topological types. We designed our embedded surfaces of uniformly varying genera relying on random knots, thus allowing our surfaces to knot with themselves. EuLearn contributes new topological datasets of meshes, point clouds, and scalar fields in 3D. We aim to facilitate the training of machine learning systems that can discern topological features. We experimented with specific emblematic 3D neural network architectures, finding that their vanilla implementations perform poorly on genus classification. To enhance performance, we developed a novel, non-Euclidean, statistical sampling method adapted to graph and manifold data. We also introduce adjacency-informed adaptations of PointNet and Transformer architectures that rely on our non-Euclidean sampling strategy. Our results demonstrate that incorporating topological information into deep learning workflows significantly improves performance on these otherwise challenging EuLearn datasets.

The topology of the hyperlink graph among pages expressing different opinions may influence the exposure of readers to diverse content. Structural bias may trap a reader in a polarized bubble with no access to other opinions. We model readers' behavior as random walks. A node is in a polarized bubble if the expected length of a random walk from it to a page of different opinion is large. The structural bias of a graph is the sum of the radii of highly-polarized bubbles. We study the problem of decreasing the structural bias through edge insertions. Healing all nodes with high polarized bubble radius is hard to approximate within a logarithmic factor, so we focus on finding the best k edges to insert to maximally reduce the structural bias. We present RePBubLik, an algorithm that leverages a variant of the random walk closeness centrality to select the edges to insert. RePBubLik obtains, under mild conditions, a constant-factor approximation. It reduces the structural bias faster than existing edge-recommendation methods, including some designed to reduce the polarization of a graph.

Wikipedia relies on an extensive review process to verify that the content of each individual page is unbiased and presents a neutral point of view. Less attention has been paid to possible biases in the hyperlink structure of Wikipedia, which has a significant influence on the user's exploration process when visiting more than one page. The evaluation of hyperlink bias is challenging because it depends on the global view rather than the text of individual pages. In this paper, we focus on the influence of the interconnect topology between articles describing complementary aspects of polarizing topics. We introduce a novel measure of exposure to diverse information to quantify users' exposure to different aspects of a topic throughout an entire surfing session, rather than just one click ahead. We apply this measure to six polarizing topics (e.g., gun control and gun right), and we identify cases in which the network topology significantly limits the exposure of users to diverse information on the topic, encouraging users to remain in a knowledge bubble. Our findings demonstrate the importance of evaluating Wikipedia's network structure in addition to the extensive review of individual articles.

A deep understanding of kinematic structures and movable components is essential for enabling robots to manipulate objects and model their own articulated forms. Such understanding is captured through articulated objects, which are essential for tasks such as physical simulation, motion planning, and policy learning. However, creating these models, particularly for objects with high degrees of freedom (DoF), remains a significant challenge. Existing methods typically rely on motion sequences or strong assumptions from hand-curated datasets, which hinders scalability. In this paper, we introduce Kinematify, an automated framework that synthesizes articulated objects directly from arbitrary RGB images or textual descriptions. Our method addresses two core challenges: (i) inferring kinematic topologies for high-DoF objects and (ii) estimating joint parameters from static geometry. To achieve this, we combine MCTS search for structural inference with geometry-driven optimization for joint reasoning, producing physically consistent and functionally valid descriptions. We evaluate Kinematify on diverse inputs from both synthetic and real-world environments, demonstrating improvements in registration and kinematic topology accuracy over prior work.

Recent advancements in large language model (LLM)-based agents have demonstrated that collective intelligence can significantly surpass the capabilities of individual agents, primarily due to well-crafted inter-agent communication topologies. Despite the diverse and high-performing designs available, practitioners often face confusion when selecting the most effective pipeline for their specific task: Which topology is the best choice for my task, avoiding unnecessary communication token overhead while ensuring high-quality solution? In response to this dilemma, we introduce G-Designer, an adaptive, efficient, and robust solution for multi-agent deployment, which dynamically designs task-aware, customized communication topologies. Specifically, G-Designer models the multi-agent system as a multi-agent network, leveraging a variational graph auto-encoder to encode both the nodes (agents) and a task-specific virtual node, and decodes a task-adaptive and high-performing communication topology. Extensive experiments on six benchmarks showcase that G-Designer is: (1) high-performing, achieving superior results on MMLU with accuracy at 84.50% and on HumanEval with pass@1 at 89.90%; (2) task-adaptive, architecting communication protocols tailored to task difficulty, reducing token consumption by up to 95.33% on HumanEval; and (3) adversarially robust, defending against agent adversarial attacks with merely 0.3% accuracy drop.

Large language models (LLMs) are increasingly used as tool-augmented agents for multi-step decision making, yet training robust tool-using agents remains challenging. Existing methods still require manual intervention, depend on non-verifiable simulated environments, rely exclusively on either supervised fine-tuning (SFT) or reinforcement learning (RL), and struggle with stable long-horizon, multi-turn learning. To address these challenges, we introduce ASTRA, a fully automated end-to-end framework for training tool-augmented language model agents via scalable data synthesis and verifiable reinforcement learning. ASTRA integrates two complementary components. First, a pipeline that leverages the static topology of tool-call graphs synthesizes diverse, structurally grounded trajectories, instilling broad and transferable tool-use competence. Second, an environment synthesis framework that captures the rich, compositional topology of human semantic reasoning converts decomposed question-answer traces into independent, code-executable, and rule-verifiable environments, enabling deterministic multi-turn RL. Based on this method, we develop a unified training methodology that integrates SFT with online RL using trajectory-level rewards to balance task completion and interaction efficiency. Experiments on multiple agentic tool-use benchmarks demonstrate that ASTRA-trained models achieve state-of-the-art performance at comparable scales, approaching closed-source systems while preserving core reasoning ability. We release the full pipelines, environments, and trained models at https://github.com/LianjiaTech/astra.

Therapeutic peptides have emerged as a pivotal modality in modern drug discovery, occupying a chemically and topologically rich space. While accurate prediction of their physicochemical properties is essential for accelerating peptide development, existing molecular language models rely on representations that fail to capture this complexity. Atom-level SMILES notation generates long token sequences and obscures cyclic topology, whereas amino-acid-level representations cannot encode the diverse chemical modifications central to modern peptide design. To bridge this representational gap, the Hierarchical Editing Language for Macromolecules (HELM) offers a unified framework enabling precise description of both monomer composition and connectivity, making it a promising foundation for peptide language modeling. Here, we propose HELM-BERT, the first encoder-based peptide language model trained on HELM notation. Based on DeBERTa, HELM-BERT is specifically designed to capture hierarchical dependencies within HELM sequences. The model is pre-trained on a curated corpus of 39,079 chemically diverse peptides spanning linear and cyclic structures. HELM-BERT significantly outperforms state-of-the-art SMILES-based language models in downstream tasks, including cyclic peptide membrane permeability prediction and peptide-protein interaction prediction. These results demonstrate that HELM's explicit monomer- and topology-aware representations offer substantial data-efficiency advantages for modeling therapeutic peptides, bridging a long-standing gap between small-molecule and protein language models.

Planning has become a central capability for contemporary agent systems in navigating complex, long-horizon tasks, yet existing approaches predominantly rely on fixed, hand-crafted planning structures that lack the flexibility to adapt to the structural diversity of open-ended problems. To address this limitation, we introduce TodoEvolve, a meta-planning paradigm that autonomously synthesizes and dynamically revises task-specific planning architectures. Specifically, we first construct PlanFactory, a modular design space that standardizes diverse planning paradigms within a unified codebase encompassing topology, initialization, adaptation, and navigation, thereby providing a common interface for heterogeneous planning patterns. Leveraging PlanFactory, we collect high-quality planning trajectories and train Todo-14B via Impedance-Guided Preference Optimization (IGPO), a multi-objective reinforcement learning objective that encourages the generation of planning systems that are performant, stable, and token-efficient across arbitrary tasks and agent backbones. Empirical evaluations on five agentic benchmarks demonstrate that TodoEvolve consistently surpasses carefully engineered planning modules while maintaining economical API costs and runtime overhead.

Drag-based editing has become popular in 2D content creation, driven by the capabilities of image generative models. However, extending this technique to 3D remains a challenge. Existing 3D drag-based editing methods, whether employing explicit spatial transformations or relying on implicit latent optimization within limited-capacity 3D generative models, fall short in handling significant topology changes or generating new textures across diverse object categories. To overcome these limitations, we introduce MVDrag3D, a novel framework for more flexible and creative drag-based 3D editing that leverages multi-view generation and reconstruction priors. At the core of our approach is the usage of a multi-view diffusion model as a strong generative prior to perform consistent drag editing over multiple rendered views, which is followed by a reconstruction model that reconstructs 3D Gaussians of the edited object. While the initial 3D Gaussians may suffer from misalignment between different views, we address this via view-specific deformation networks that adjust the position of Gaussians to be well aligned. In addition, we propose a multi-view score function that distills generative priors from multiple views to further enhance the view consistency and visual quality. Extensive experiments demonstrate that MVDrag3D provides a precise, generative, and flexible solution for 3D drag-based editing, supporting more versatile editing effects across various object categories and 3D representations.

Text-to-image generation has made remarkable progress with the emergence of diffusion models. However, it is still a difficult task to generate images for street views based on text, mainly because the road topology of street scenes is complex, the traffic status is diverse and the weather condition is various, which makes conventional text-to-image models difficult to deal with. To address these challenges, we propose a novel controllable text-to-image framework, named Text2Street. In the framework, we first introduce the lane-aware road topology generator, which achieves text-to-map generation with the accurate road structure and lane lines armed with the counting adapter, realizing the controllable road topology generation. Then, the position-based object layout generator is proposed to obtain text-to-layout generation through an object-level bounding box diffusion strategy, realizing the controllable traffic object layout generation. Finally, the multiple control image generator is designed to integrate the road topology, object layout and weather description to realize controllable street-view image generation. Extensive experiments show that the proposed approach achieves controllable street-view text-to-image generation and validates the effectiveness of the Text2Street framework for street views.

The diversity of training datasets is usually perceived as an important aspect to obtain a robust model. However, the definition of diversity is often not defined or differs across papers, and while some metrics exist, the quantification of this diversity is often overlooked when developing new algorithms. In this work, we study the behaviour of multiple dataset diversity metrics for image, text and metadata using MorphoMNIST, a toy dataset with controlled perturbations, and PadChest, a publicly available chest X-ray dataset. We evaluate whether these metrics correlate with each other but also with the intuition of a clinical expert. We also assess whether they correlate with downstream-task performance and how they impact the training dynamic of the models. We find limited correlations between the AUC and image or metadata reference-free diversity metrics, but higher correlations with the FID and the semantic diversity metrics. Finally, the clinical expert indicates that scanners are the main source of diversity in practice. However, we find that the addition of another scanner to the training set leads to shortcut learning. The code used in this study is available at https://github.com/TheoSourget/dataset_diversity_evaluation

A central question for neuroscience is how to characterize brain representations of perceptual and cognitive content. An ideal characterization should distinguish different functional regions with robustness to noise and idiosyncrasies of individual brains that do not correspond to computational differences. Previous studies have characterized brain representations by their representational geometry, which is defined by the representational dissimilarity matrix (RDM), a summary statistic that abstracts from the roles of individual neurons (or responses channels) and characterizes the discriminability of stimuli. Here we explore a further step of abstraction: from the geometry to the topology of brain representations. We propose topological representational similarity analysis (tRSA), an extension of representational similarity analysis (RSA) that uses a family of geo-topological summary statistics that generalizes the RDM to characterize the topology while de-emphasizing the geometry. We evaluate this new family of statistics in terms of the sensitivity and specificity for model selection using both simulations and functional MRI (fMRI) data. In the simulations, the ground truth is a data-generating layer representation in a neural network model and the models are the same and other layers in different model instances (trained from different random seeds). In fMRI, the ground truth is a visual area and the models are the same and other areas measured in different subjects. Results show that topology-sensitive characterizations of population codes are robust to noise and interindividual variability and maintain excellent sensitivity to the unique representational signatures of different neural network layers and brain regions.

Classic results establish that encouraging predictive diversity improves performance in ensembles of low-capacity models, e.g. through bagging or boosting. Here we demonstrate that these intuitions do not apply to high-capacity neural network ensembles (deep ensembles), and in fact the opposite is often true. In a large scale study of nearly 600 neural network classification ensembles, we examine a variety of interventions that trade off component model performance for predictive diversity. While such interventions can improve the performance of small neural network ensembles (in line with standard intuitions), they harm the performance of the large neural network ensembles most often used in practice. Surprisingly, we also find that discouraging predictive diversity is often benign in large-network ensembles, fully inverting standard intuitions. Even when diversity-promoting interventions do not sacrifice component model performance (e.g. using heterogeneous architectures and training paradigms), we observe an opportunity cost associated with pursuing increased predictive diversity. Examining over 1000 ensembles, we observe that the performance benefits of diverse architectures/training procedures are easily dwarfed by the benefits of simply using higher-capacity models, despite the fact that such higher capacity models often yield significantly less predictive diversity. Overall, our findings demonstrate that standard intuitions around predictive diversity, originally developed for low-capacity ensembles, do not directly apply to modern high-capacity deep ensembles. This work clarifies fundamental challenges to the goal of improving deep ensembles by making them more diverse, while suggesting an alternative path: simply forming ensembles from ever more powerful (and less diverse) component models.

The enduring legacy of Euclidean geometry underpins classical machine learning, which, for decades, has been primarily developed for data lying in Euclidean space. Yet, modern machine learning increasingly encounters richly structured data that is inherently nonEuclidean. This data can exhibit intricate geometric, topological and algebraic structure: from the geometry of the curvature of space-time, to topologically complex interactions between neurons in the brain, to the algebraic transformations describing symmetries of physical systems. Extracting knowledge from such non-Euclidean data necessitates a broader mathematical perspective. Echoing the 19th-century revolutions that gave rise to non-Euclidean geometry, an emerging line of research is redefining modern machine learning with non-Euclidean structures. Its goal: generalizing classical methods to unconventional data types with geometry, topology, and algebra. In this review, we provide an accessible gateway to this fast-growing field and propose a graphical taxonomy that integrates recent advances into an intuitive unified framework. We subsequently extract insights into current challenges and highlight exciting opportunities for future development in this field.

In this work, we focus on the problem of retrieving relevant arguments for a query claim covering diverse aspects. State-of-the-art methods rely on explicit mappings between claims and premises, and thus are unable to utilize large available collections of premises without laborious and costly manual annotation. Their diversity approach relies on removing duplicates via clustering which does not directly ensure that the selected premises cover all aspects. This work introduces a new multi-step approach for the argument retrieval problem. Rather than relying on ground-truth assignments, our approach employs a machine learning model to capture semantic relationships between arguments. Beyond that, it aims to cover diverse facets of the query, instead of trying to identify duplicates explicitly. Our empirical evaluation demonstrates that our approach leads to a significant improvement in the argument retrieval task even though it requires less data.

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

Despite high semantic alignment, modern text-to-image (T2I) generative models still struggle to synthesize diverse images from a given prompt. This lack of diversity not only restricts user choice, but also risks amplifying societal biases. In this work, we enhance the T2I diversity through a geometric lens. Unlike most existing methods that rely primarily on entropy-based guidance to increase sample dissimilarity, we introduce Geometry-Aware Spherical Sampling (GASS) to enhance diversity by explicitly controlling both prompt-dependent and prompt-independent sources of variation. Specifically, we decompose the diversity measure in CLIP embeddings using two orthogonal directions: the text embedding, which captures semantic variation related to the prompt, and an identified orthogonal direction that captures prompt-independent variation (e.g., backgrounds). Based on this decomposition, GASS increases the geometric projection spread of generated image embeddings along both axes and guides the T2I sampling process via expanded predictions along the generation trajectory. Our experiments on different frozen T2I backbones (U-Net and DiT, diffusion and flow) and benchmarks demonstrate the effectiveness of disentangled diversity enhancement with minimal impact on image fidelity and semantic alignment.

Recent work synthesizes agentic tasks for post-training tool-using LLMs, yet robust generalization under shifts in tasks and toolsets remains an open challenge. We trace this brittleness to insufficient diversity in synthesized tasks. Scaling diversity is difficult because training requires tasks to remain executable and verifiable, while generalization demands coverage of diverse tool types, toolset combinations, and heterogeneous tool-use patterns. We propose DIVE, an evidence-driven recipe that inverts synthesis order, executing diverse, real-world tools first and reverse-deriving tasks strictly entailed by the resulting traces, thereby providing grounding by construction. DIVE scales structural diversity along two controllable axes, tool-pool coverage and per-task toolset variety, and an Evidence Collection--Task Derivation loop further induces rich multi-step tool-use patterns across 373 tools in five domains. Training Qwen3-8B on DIVE data (48k SFT + 3.2k RL) improves by +22 average points across 9 OOD benchmarks and outperforms the strongest 8B baseline by +68. Remarkably, controlled scaling analysis reveals that diversity scaling consistently outperforms quantity scaling for OOD generalization, even with 4x less data.

Convolutional Neural Networks (CNN) have been successful in processing data signals that are uniformly sampled in the spatial domain (e.g., images). However, most data signals do not natively exist on a grid, and in the process of being sampled onto a uniform physical grid suffer significant aliasing error and information loss. Moreover, signals can exist in different topological structures as, for example, points, lines, surfaces and volumes. It has been challenging to analyze signals with mixed topologies (for example, point cloud with surface mesh). To this end, we develop mathematical formulations for Non-Uniform Fourier Transforms (NUFT) to directly, and optimally, sample nonuniform data signals of different topologies defined on a simplex mesh into the spectral domain with no spatial sampling error. The spectral transform is performed in the Euclidean space, which removes the translation ambiguity from works on the graph spectrum. Our representation has four distinct advantages: (1) the process causes no spatial sampling error during the initial sampling, (2) the generality of this approach provides a unified framework for using CNNs to analyze signals of mixed topologies, (3) it allows us to leverage state-of-the-art backbone CNN architectures for effective learning without having to design a particular architecture for a particular data structure in an ad-hoc fashion, and (4) the representation allows weighted meshes where each element has a different weight (i.e., texture) indicating local properties. We achieve results on par with the state-of-the-art for the 3D shape retrieval task, and a new state-of-the-art for the point cloud to surface reconstruction task.

Result diversification (RD) is a crucial technique in Text-to-Image Retrieval for enhancing the efficiency of a practical application. Conventional methods focus solely on increasing the diversity metric of image appearances. However, the diversity metric and its desired value vary depending on the application, which limits the applications of RD. This paper proposes a novel task called CDR-CA (Contextual Diversity Refinement of Composite Attributes). CDR-CA aims to refine the diversities of multiple attributes, according to the application's context. To address this task, we propose Multi-Source DPPs, a simple yet strong baseline that extends the Determinantal Point Process (DPP) to multi-sources. We model MS-DPP as a single DPP model with a unified similarity matrix based on a manifold representation. We also introduce Tangent Normalization to reflect contexts. Extensive experiments demonstrate the effectiveness of the proposed method. Our code is publicly available at https://github.com/NEC-N-SOGI/msdpp.

The sharp increase in data-related expenses has motivated research into condensing datasets while retaining the most informative features. Dataset distillation has thus recently come to the fore. This paradigm generates synthetic datasets that are representative enough to replace the original dataset in training a neural network. To avoid redundancy in these synthetic datasets, it is crucial that each element contains unique features and remains diverse from others during the synthesis stage. In this paper, we provide a thorough theoretical and empirical analysis of diversity within synthesized datasets. We argue that enhancing diversity can improve the parallelizable yet isolated synthesizing approach. Specifically, we introduce a novel method that employs dynamic and directed weight adjustment techniques to modulate the synthesis process, thereby maximizing the representativeness and diversity of each synthetic instance. Our method ensures that each batch of synthetic data mirrors the characteristics of a large, varying subset of the original dataset. Extensive experiments across multiple datasets, including CIFAR, Tiny-ImageNet, and ImageNet-1K, demonstrate the superior performance of our method, highlighting its effectiveness in producing diverse and representative synthetic datasets with minimal computational expense. Our code is available at https://github.com/AngusDujw/Diversity-Driven-Synthesis.https://github.com/AngusDujw/Diversity-Driven-Synthesis.

Adversarially perturbed images of text can cause sophisticated OCR systems to produce misleading or incorrect transcriptions from seemingly invisible changes to humans. Some of these perturbations even survive physical capture, posing security risks to high-stakes applications such as document processing, license plate recognition, and automated compliance systems. Existing defenses, such as adversarial training, input preprocessing, or post-recognition correction, are often model-specific, computationally expensive, and affect performance on unperturbed inputs while remaining vulnerable to unseen or adaptive attacks. To address these challenges, TopoReformer is introduced, a model-agnostic reformation pipeline that mitigates adversarial perturbations while preserving the structural integrity of text images. Topology studies properties of shapes and spaces that remain unchanged under continuous deformations, focusing on global structures such as connectivity, holes, and loops rather than exact distance. Leveraging these topological features, TopoReformer employs a topological autoencoder to enforce manifold-level consistency in latent space and improve robustness without explicit gradient regularization. The proposed method is benchmarked on EMNIST, MNIST, against standard adversarial attacks (FGSM, PGD, Carlini-Wagner), adaptive attacks (EOT, BDPA), and an OCR-specific watermark attack (FAWA).

A shared goal of several machine learning communities like continual learning, meta-learning and transfer learning, is to design algorithms and models that efficiently and robustly adapt to unseen tasks. An even more ambitious goal is to build models that never stop adapting, and that become increasingly more efficient through time by suitably transferring the accrued knowledge. Beyond the study of the actual learning algorithm and model architecture, there are several hurdles towards our quest to build such models, such as the choice of learning protocol, metric of success and data needed to validate research hypotheses. In this work, we introduce the Never-Ending VIsual-classification Stream (NEVIS'22), a benchmark consisting of a stream of over 100 visual classification tasks, sorted chronologically and extracted from papers sampled uniformly from computer vision proceedings spanning the last three decades. The resulting stream reflects what the research community thought was meaningful at any point in time, and it serves as an ideal test bed to assess how well models can adapt to new tasks, and do so better and more efficiently as time goes by. Despite being limited to classification, the resulting stream has a rich diversity of tasks from OCR, to texture analysis, scene recognition, and so forth. The diversity is also reflected in the wide range of dataset sizes, spanning over four orders of magnitude. Overall, NEVIS'22 poses an unprecedented challenge for current sequential learning approaches due to the scale and diversity of tasks, yet with a low entry barrier as it is limited to a single modality and well understood supervised learning problems. Moreover, we provide a reference implementation including strong baselines and an evaluation protocol to compare methods in terms of their trade-off between accuracy and compute.

Diverse outputs in text generation are necessary for effective exploration in complex reasoning tasks, such as code generation and mathematical problem solving. Such Pass@k problems benefit from distinct candidates covering the solution space. However, traditional sampling approaches often waste computational resources on repetitive failure modes. While Diffusion Language Models have emerged as a competitive alternative to the prevailing Autoregressive paradigm, they remain susceptible to this redundancy, with independent samples frequently collapsing into similar modes. To address this, we propose a training free, low cost intervention to enhance generative diversity in Diffusion Language Models. Our approach modifies intermediate samples in a batch sequentially, where each sample is repelled from the feature space of previous samples, actively penalising redundancy. Unlike prior methods that require retraining or beam search, our strategy incurs negligible computational overhead, while ensuring that each sample contributes a unique perspective to the batch. We evaluate our method on the HumanEval and GSM8K benchmarks using the LLaDA-8B-Instruct model. Our results demonstrate significantly improved diversity and Pass@k performance across various temperature settings. As a simple modification to the sampling process, our method offers an immediate, low-cost improvement for current and future Diffusion Language Models in tasks that benefit from diverse solution search. We make our code available at https://github.com/sean-lamont/odd.

Recent progress in single-image 3D generation highlights the importance of multi-view coherency, leveraging 3D priors from large-scale diffusion models pretrained on Internet-scale images. However, the aspect of novel-view diversity remains underexplored within the research landscape due to the ambiguity in converting a 2D image into 3D content, where numerous potential shapes can emerge. Here, we aim to address this research gap by simultaneously addressing both consistency and diversity. Yet, striking a balance between these two aspects poses a considerable challenge due to their inherent trade-offs. This work introduces HarmonyView, a simple yet effective diffusion sampling technique adept at decomposing two intricate aspects in single-image 3D generation: consistency and diversity. This approach paves the way for a more nuanced exploration of the two critical dimensions within the sampling process. Moreover, we propose a new evaluation metric based on CLIP image and text encoders to comprehensively assess the diversity of the generated views, which closely aligns with human evaluators' judgments. In experiments, HarmonyView achieves a harmonious balance, demonstrating a win-win scenario in both consistency and diversity.

Although LLMs have demonstrated improved performance by scaling parallel test-time compute, doing so relies on generating reasoning paths that are both diverse and accurate. For challenging problems, the forking tokens that trigger diverse yet correct reasoning modes are typically deep in the sampling tree. Consequently, common strategies to encourage diversity, such as temperature scaling, encounter a worsened trade-off between diversity and accuracy. Motivated by this challenge, we treat parallel reasoning as a set-of-next-token-prediction problem, and incorporate a set-based global loss into Supervised Fine-Tuning (SFT) using self-supervised bipartite matching between our global forking tokens and unique reasoning traces. We observe that, while naive fine-tuning with multiple reasoning traces collapses these unique reasoning modes, our proposed method, Set Supervised Fine-Tuning (SSFT), preserves these modes and produces emergent global forking tokens. Experiments on multiple reasoning benchmarks show that our SSFT consistently outperforms SFT under both Pass@1 and Cons@k metrics.

Ad-hoc Video Search (AVS) involves using a textual query to search for multiple relevant videos in a large collection of unlabeled short videos. The main challenge of AVS is the visual diversity of relevant videos. A simple query such as "Find shots of a man and a woman dancing together indoors" can span a multitude of environments, from brightly lit halls and shadowy bars to dance scenes in black-and-white animations. It is therefore essential to retrieve relevant videos as comprehensively as possible. Current solutions for the AVS task primarily fuse multiple features into one or more common spaces, yet overlook the need for diverse spaces. To fully exploit the expressive capability of individual features, we propose LPD, short for Learning Partially Decorrelated common spaces. LPD incorporates two key innovations: feature-specific common space construction and the de-correlation loss. Specifically, LPD learns a separate common space for each video and text feature, and employs de-correlation loss to diversify the ordering of negative samples across different spaces. To enhance the consistency of multi-space convergence, we designed an entropy-based fair multi-space triplet ranking loss. Extensive experiments on the TRECVID AVS benchmarks (2016-2023) justify the effectiveness of LPD. Moreover, diversity visualizations of LPD's spaces highlight its ability to enhance result diversity.

The primary goal in recommendation is to suggest relevant content to users, but optimizing for accuracy often results in recommendations that lack diversity. To remedy this, conventional approaches such as re-ranking improve diversity by presenting more diverse items. Here we argue that to promote inherent and prolonged diversity, the system must encourage its creation. Towards this, we harness the performative nature of recommendation, and show how learning can incentivize strategic content creators to create diverse content. Our approach relies on a novel form of regularization that anticipates strategic changes to content, and penalizes for content homogeneity. We provide analytic and empirical results that demonstrate when and how diversity can be incentivized, and experimentally demonstrate the utility of our approach on synthetic and semi-synthetic data.

Polygon representation learning is essential for diverse applications, encompassing tasks such as shape coding, building pattern classification, and geographic question answering. While recent years have seen considerable advancements in this field, much of the focus has been on single polygons, overlooking the intricate inner- and inter-polygonal relationships inherent in multipolygons. To address this gap, our study introduces a comprehensive framework specifically designed for learning representations of polygonal geometries, particularly multipolygons. Central to our approach is the incorporation of a heterogeneous visibility graph, which seamlessly integrates both inner- and inter-polygonal relationships. To enhance computational efficiency and minimize graph redundancy, we implement a heterogeneous spanning tree sampling method. Additionally, we devise a rotation-translation invariant geometric representation, ensuring broader applicability across diverse scenarios. Finally, we introduce Multipolygon-GNN, a novel model tailored to leverage the spatial and semantic heterogeneity inherent in the visibility graph. Experiments on five real-world and synthetic datasets demonstrate its ability to capture informative representations for polygonal geometries. Code and data are available at https://github.com/dyu62/PolyGNN{github.com/dyu62/PolyGNN}.

There is a growing body of work that leverages features extracted via topological data analysis to train machine learning models. While this field, sometimes known as topological machine learning (TML), has seen some notable successes, an understanding of how the process of learning from topological features differs from the process of learning from raw data is still limited. In this work, we begin to address one component of this larger issue by asking whether a model trained with topological features learns internal representations of data that are fundamentally different than those learned by a model trained with the original raw data. To quantify ``different'', we exploit two popular metrics that can be used to measure the similarity of the hidden representations of data within neural networks, neural stitching and centered kernel alignment. From these we draw a range of conclusions about how training with topological features does and does not change the representations that a model learns. Perhaps unsurprisingly, we find that structurally, the hidden representations of models trained and evaluated on topological features differ substantially compared to those trained and evaluated on the corresponding raw data. On the other hand, our experiments show that in some cases, these representations can be reconciled (at least to the degree required to solve the corresponding task) using a simple affine transformation. We conjecture that this means that neural networks trained on raw data may extract some limited topological features in the process of making predictions.

A growing body of research has demonstrated the inability of NLP models to generalize compositionally and has tried to alleviate it through specialized architectures, training schemes, and data augmentation, among other approaches. In this work, we study a different approach: training on instances with diverse structures. We propose a model-agnostic algorithm for subsampling such sets of instances from a labeled instance pool with structured outputs. Evaluating on both compositional template splits and traditional IID splits of 5 semantic parsing datasets of varying complexity, we show that structurally diverse training using our algorithm leads to comparable or better generalization than prior algorithms in 9 out of 10 dataset-split type pairs. In general, we find structural diversity to consistently improve sample efficiency compared to random train sets. Moreover, we show that structurally diverse sampling yields comprehensive test sets that are a lot more challenging than IID test sets. Finally, we provide two explanations for improved generalization from diverse train sets: 1) improved coverage of output substructures, and 2) a reduction in spurious correlations between these substructures.

Diversity is an important criterion for many areas of machine learning (ML), including generative modeling and dataset curation. Yet little work has gone into understanding, formalizing, and measuring diversity in ML. In this paper, we address the diversity evaluation problem by proposing the Vendi Score, which connects and extends ideas from ecology and quantum statistical mechanics to ML. The Vendi Score is defined as the exponential of the Shannon entropy of the eigenvalues of a similarity matrix. This matrix is induced by a user-defined similarity function applied to the sample to be evaluated for diversity. In taking a similarity function as input, the Vendi Score enables its user to specify any desired form of diversity. Importantly, unlike many existing metrics in ML, the Vendi Score doesn't require a reference dataset or distribution over samples or labels, it is therefore general and applicable to any generative model, decoding algorithm, and dataset from any domain where similarity can be defined. We showcased the Vendi Score on molecular generative modeling, a domain where diversity plays an important role in enabling the discovery of novel molecules. We found that the Vendi Score addresses shortcomings of the current diversity metric of choice in that domain. We also applied the Vendi Score to generative models of images and decoding algorithms of text and found it confirms known results about diversity in those domains. Furthermore, we used the Vendi Score to measure mode collapse, a known limitation of generative adversarial networks (GANs). In particular, the Vendi Score revealed that even GANs that capture all the modes of a labeled dataset can be less diverse than the original dataset. Finally, the interpretability of the Vendi Score allowed us to diagnose several benchmark ML datasets for diversity, opening the door for diversity-informed data augmentation.

Text-to-image (T2I) models are rapidly gaining popularity, yet their outputs often lack geographical diversity, reinforce stereotypes, and misrepresent regions. Given their broad reach, it is critical to rigorously evaluate how these models portray the world. Existing diversity metrics either rely on curated datasets or focus on surface-level visual similarity, limiting interpretability. We introduce GeoDiv, a framework leveraging large language and vision-language models to assess geographical diversity along two complementary axes: the Socio-Economic Visual Index (SEVI), capturing economic and condition-related cues, and the Visual Diversity Index (VDI), measuring variation in primary entities and backgrounds. Applied to images generated by models such as Stable Diffusion and FLUX.1-dev across 10 entities and 16 countries, GeoDiv reveals a consistent lack of diversity and identifies fine-grained attributes where models default to biased portrayals. Strikingly, depictions of countries like India, Nigeria, and Colombia are disproportionately impoverished and worn, reflecting underlying socio-economic biases. These results highlight the need for greater geographical nuance in generative models. GeoDiv provides the first systematic, interpretable framework for measuring such biases, marking a step toward fairer and more inclusive generative systems. Project page: https://abhipsabasu.github.io/geodiv

Scientific documents record research findings and valuable human knowledge, comprising a vast corpus of high-quality data. Leveraging multi-modality data extracted from these documents and assessing large models' abilities to handle scientific document-oriented tasks is therefore meaningful. Despite promising advancements, large models still perform poorly on multi-page scientific document extraction and understanding tasks, and their capacity to process within-document data formats such as charts and equations remains under-explored. To address these issues, we present DocGenome, a structured document benchmark constructed by annotating 500K scientific documents from 153 disciplines in the arXiv open-access community, using our custom auto-labeling pipeline. DocGenome features four key characteristics: 1) Completeness: It is the first dataset to structure data from all modalities including 13 layout attributes along with their LaTeX source codes. 2) Logicality: It provides 6 logical relationships between different entities within each scientific document. 3) Diversity: It covers various document-oriented tasks, including document classification, visual grounding, document layout detection, document transformation, open-ended single-page QA and multi-page QA. 4) Correctness: It undergoes rigorous quality control checks conducted by a specialized team. We conduct extensive experiments to demonstrate the advantages of DocGenome and objectively evaluate the performance of large models on our benchmark.

The manifold hypothesis, which assumes that data lies on or close to an unknown manifold of low intrinsic dimension, is a staple of modern machine learning research. However, recent work has shown that real-world data exhibits distinct non-manifold structures, i.e. singularities, that can lead to erroneous findings. Detecting such singularities is therefore crucial as a precursor to interpolation and inference tasks. We address this issue by developing a topological framework that (i) quantifies the local intrinsic dimension, and (ii) yields a Euclidicity score for assessing the 'manifoldness' of a point along multiple scales. Our approach identifies singularities of complex spaces, while also capturing singular structures and local geometric complexity in image data.

Graph foundation models represent a transformative paradigm for learning transferable representations across diverse graph domains. Recent methods leverage large language models to unify graph and text modalities into a shared representation space using contrastive learning. However, systematic evaluations reveal significant performance degradation at structural boundaries where distinct topological patterns converge, with accuracy losses exceeding 20 percentage points. This issue arises from a key limitation: current methods assume all graph structures can be encoded within a single Euclidean space. In reality, tree structures require hyperbolic geometry to preserve hierarchical branching, while cyclic patterns depend on spherical geometry for closure properties. At structural boundaries, nodes experience conflicting geometric constraints that uniform encoding spaces cannot resolve. This raises a crucial challenge: Can alignment frameworks be designed to respect the intrinsic geometric diversity of graph structures? We introduce GraphShaper, a geometry-aware framework that enhances graph encoding through multi-geometric specialization. Our approach employs expert networks tailored to different geometric spaces, dynamically computing fusion weights to adaptively integrate geometric properties based on local structural characteristics. This adaptive fusion preserves structural integrity before alignment with text embeddings. Extensive experiments demonstrate that GraphShaper achieves 9.47\% accuracy improvements on citation networks and 7.63\% on social networks in zero-shot settings.

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has enabled the understanding of and the search for paramagnetic topological materials. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC), here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

Diverse language model responses are crucial for creative generation, open-ended tasks, and self-improvement training. We show that common diversity metrics, and even reward models used for preference optimization, systematically bias models toward shorter outputs, limiting expressiveness. To address this, we introduce Diverse, not Short (Diverse-NS), a length-controlled self-learning framework that improves response diversity while maintaining length parity. By generating and filtering preference data that balances diversity, quality, and length, Diverse-NS enables effective training using only 3,000 preference pairs. Applied to LLaMA-3.1-8B and the Olmo-2 family, Diverse-NS substantially enhances lexical and semantic diversity. We show consistent improvement in diversity with minor reduction or gains in response quality on four creative generation tasks: Divergent Associations, Persona Generation, Alternate Uses, and Creative Writing. Surprisingly, experiments with the Olmo-2 model family (7B, and 13B) show that smaller models like Olmo-2-7B can serve as effective "diversity teachers" for larger models. By explicitly addressing length bias, our method efficiently pushes models toward more diverse and expressive outputs.

We present a method for generating arrangements of indoor furniture from human-designed furniture layout data. Our method creates arrangements that target specified diversity, such as the total price of all furniture in the room and the number of pieces placed. To generate realistic furniture arrangement, we train a generative adversarial network (GAN) on human-designed layouts. To target specific diversity in the arrangements, we optimize the latent space of the GAN via a quality diversity algorithm to generate a diverse arrangement collection. Experiments show our approach discovers a set of arrangements that are similar to human-designed layouts but varies in price and number of furniture pieces.

With the increasing prevalence of graph-structured data, multi-view graph clustering has been widely used in various downstream applications. Existing approaches primarily rely on a unified message passing mechanism, which significantly enhances clustering performance. Nevertheless, this mechanism limits its applicability to heterophilous situations, as it is fundamentally predicated on the assumption of homophily, i.e., the connected nodes often belong to the same class. In reality, this assumption does not always hold; a moderately or even mildly homophilous graph is more common than a fully homophilous one due to inevitable heterophilous information in the graph. To address this issue, in this paper, we propose a novel SiMilarity-enhanced Homophily for Multi-view Heterophilous Graph Clustering (SMHGC) approach. By analyzing the relationship between similarity and graph homophily, we propose to enhance the homophily by introducing three similarity terms, i.e., neighbor pattern similarity, node feature similarity, and multi-view global similarity, in a label-free manner. Then, a consensus-based inter- and intra-view fusion paradigm is proposed to fuse the improved homophilous graph from different views and utilize them for clustering. The state-of-the-art experimental results on both multi-view heterophilous and homophilous datasets collectively demonstrate the strong capacity of similarity for unsupervised multi-view heterophilous graph learning. Additionally, the consistent performance across semi-synthetic datasets with varying levels of homophily serves as further evidence of SMHGC's resilience to heterophily.

The classification of Intangible Cultural Heritage (ICH) images in the Mekong Delta poses unique challenges due to limited annotated data, high visual similarity among classes, and domain heterogeneity. In such low-resource settings, conventional deep learning models often suffer from high variance or overfit to spurious correlations, leading to poor generalization. To address these limitations, we propose a robust framework that integrates the hybrid CoAtNet architecture with model soups, a lightweight weight-space ensembling technique that averages checkpoints from a single training trajectory without increasing inference cost. CoAtNet captures both local and global patterns through stage-wise fusion of convolution and self-attention. We apply two ensembling strategies - greedy and uniform soup - to selectively combine diverse checkpoints into a final model. Beyond performance improvements, we analyze the ensembling effect through the lens of bias-variance decomposition. Our findings show that model soups reduces variance by stabilizing predictions across diverse model snapshots, while introducing minimal additional bias. Furthermore, using cross-entropy-based distance metrics and Multidimensional Scaling (MDS), we show that model soups selects geometrically diverse checkpoints, unlike Soft Voting, which blends redundant models centered in output space. Evaluated on the ICH-17 dataset (7,406 images across 17 classes), our approach achieves state-of-the-art results with 72.36% top-1 accuracy and 69.28% macro F1-score, outperforming strong baselines including ResNet-50, DenseNet-121, and ViT. These results underscore that diversity-aware checkpoint averaging provides a principled and efficient way to reduce variance and enhance generalization in culturally rich, data-scarce classification tasks.

Deep ensembles (DE) have been successful in improving model performance by learning diverse members via the stochasticity of random initialization. While recent works have attempted to promote further diversity in DE via hyperparameters or regularizing loss functions, these methods primarily still rely on a stochastic approach to explore the hypothesis space. In this work, we present Multi-Symmetry Ensembles (MSE), a framework for constructing diverse ensembles by capturing the multiplicity of hypotheses along symmetry axes, which explore the hypothesis space beyond stochastic perturbations of model weights and hyperparameters. We leverage recent advances in contrastive representation learning to create models that separately capture opposing hypotheses of invariant and equivariant functional classes and present a simple ensembling approach to efficiently combine appropriate hypotheses for a given task. We show that MSE effectively captures the multiplicity of conflicting hypotheses that is often required in large, diverse datasets like ImageNet. As a result of their inherent diversity, MSE improves classification performance, uncertainty quantification, and generalization across a series of transfer tasks.

Imitation learning with human data has demonstrated remarkable success in teaching robots in a wide range of skills. However, the inherent diversity in human behavior leads to the emergence of multi-modal data distributions, thereby presenting a formidable challenge for existing imitation learning algorithms. Quantifying a model's capacity to capture and replicate this diversity effectively is still an open problem. In this work, we introduce simulation benchmark environments and the corresponding Datasets with Diverse human Demonstrations for Imitation Learning (D3IL), designed explicitly to evaluate a model's ability to learn multi-modal behavior. Our environments are designed to involve multiple sub-tasks that need to be solved, consider manipulation of multiple objects which increases the diversity of the behavior and can only be solved by policies that rely on closed loop sensory feedback. Other available datasets are missing at least one of these challenging properties. To address the challenge of diversity quantification, we introduce tractable metrics that provide valuable insights into a model's ability to acquire and reproduce diverse behaviors. These metrics offer a practical means to assess the robustness and versatility of imitation learning algorithms. Furthermore, we conduct a thorough evaluation of state-of-the-art methods on the proposed task suite. This evaluation serves as a benchmark for assessing their capability to learn diverse behaviors. Our findings shed light on the effectiveness of these methods in tackling the intricate problem of capturing and generalizing multi-modal human behaviors, offering a valuable reference for the design of future imitation learning algorithms.

The natural world is full of complex systems characterized by intricate relations between their components: from social interactions between individuals in a social network to electrostatic interactions between atoms in a protein. Topological Deep Learning (TDL) provides a comprehensive framework to process and extract knowledge from data associated with these systems, such as predicting the social community to which an individual belongs or predicting whether a protein can be a reasonable target for drug development. TDL has demonstrated theoretical and practical advantages that hold the promise of breaking ground in the applied sciences and beyond. However, the rapid growth of the TDL literature has also led to a lack of unification in notation and language across Topological Neural Network (TNN) architectures. This presents a real obstacle for building upon existing works and for deploying TNNs to new real-world problems. To address this issue, we provide an accessible introduction to TDL, and compare the recently published TNNs using a unified mathematical and graphical notation. Through an intuitive and critical review of the emerging field of TDL, we extract valuable insights into current challenges and exciting opportunities for future development.

Modern representation learning increasingly relies on unsupervised and self-supervised methods trained on large-scale unlabeled data. While these approaches achieve impressive generalization across tasks and domains, evaluating embedding quality without labels remains an open challenge. In this work, we propose Persistence, a topology-aware metric based on persistent homology that quantifies the geometric structure and topological richness of embedding spaces in a fully unsupervised manner. Unlike metrics that assume linear separability or rely on covariance structure, Persistence captures global and multi-scale organization. Empirical results across diverse domains show that Persistence consistently achieves top-tier correlations with downstream performance, outperforming existing unsupervised metrics and enabling reliable model and hyperparameter selection.

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent homology (PH) are being increasingly employed to augment the GNNs. We investigate the benefits of integrating these two paradigms. Specifically, we introduce TopNets as a broad framework that subsumes and unifies various methods in the intersection of GNNs/TNNs and PH such as (generalizations of) RePHINE and TOGL. TopNets can also be readily adapted to handle (symmetries in) geometric complexes, extending the scope of TNNs and PH to spatial settings. Theoretically, we show that PH descriptors can provably enhance the expressivity of simplicial message-passing networks. Empirically, (continuous and E(n)-equivariant extensions of) TopNets achieve strong performance across diverse tasks, including antibody design, molecular dynamics simulation, and drug property prediction.

The structure of topology underpins much of the research on performance and robustness, yet available topology data are typically scarce, necessitating the generation of synthetic graphs with desired properties for testing or release. Prior diffusion-based approaches either embed conditions into the diffusion model, requiring retraining for each attribute and hindering real-time applicability, or use classifier-based guidance post-training, which does not account for topology scale and practical constraints. In this paper, we show from a discrete perspective that gradients from a pre-trained graph-level classifier can be incorporated into the discrete reverse diffusion posterior to steer generation toward specified structural properties. Based on this insight, we propose Classifier-guided Conditional Topology Generation with Persistent Homology (CoPHo), which builds a persistent homology filtration over intermediate graphs and interprets features as guidance signals that steer generation toward the desired properties at each denoising step. Experiments on four generic/network datasets demonstrate that CoPHo outperforms existing methods at matching target metrics, and we further validate its transferability on the QM9 molecular dataset.

Tabular data generation has become increasingly essential for enabling robust machine learning applications, which require large-scale, high-quality data. Existing solutions leverage generative models to learn original data distributions. However, real-world data are naturally heterogeneous with diverse distributions, making it challenging to obtain a universally good model for diverse data generation. To address this limitation, we introduce Diversity-Aware Tabular data gEnerator (DATE), a framework that (i) prepares high-quality and distributionally distinct examples for in-context learning by effectively partitioning the original heterogeneous data into multiple diverse subsets; (ii) harnesses Large Language Models (LLMs) to explore the diversity of the partitioned distribution with decision tree reasoning as feedback, generating high-quality labeled data for each subset. However, the massive generated data inherently involves a trade-off between diversity and quality. To integrate this issue, existing solutions greedily select the validation-best data. However, we prove that the selection in heterogeneous settings does not possess the greedy-choice property, and design a Multi-Arm Bandit-based sampling algorithm that balances the diversity and quality of generated data. Extensive experiments on tabular classification and regression benchmarks demonstrate that DATE consistently outperforms state-of-the-art GAN-based and LLM-based methods. On average, DATE achieves a 23.75% reduction in error rate with just 100 generated data. Empirically, we demonstrate that data generated by DATE can improve the accuracy of Direct Preference Optimization (DPO) and enhance the reasoning capability of LLMs on the target data. Code is available at https://github.com/windblow32/DATE.

Divergent thinking, the cognitive process of generating diverse solutions, is a hallmark of human creativity and problem-solving. For machines, sampling diverse solution trajectories in complex reasoning problems is crucial for robust outcomes, data augmentation, and enhanced model generalization. Large language models (LLMs) often struggle with generating high-quality, diverse reasoning. While supervised fine-tuning helps with quality, it requires extensive supervision data to capture the full diversity of solutions. Alternatively, reinforcement learning methods like PPO aim to find limited highest-reward solutions while neglecting the solution diversity, akin to convergent thinking. To address these limitations, we propose Flow of Reasoning (FoR) -- an efficient LLM training approach enabling diverse reasoning with minimal data. FoR formulates multi-step LLM reasoning as a Markovian flow from an initial state to terminal states. The formulation allows to adapt principled GFlowNet approaches to train the LLM as a policy, which is able to sample multiple reasoning paths with probabilities proportional to the unnormalized reward. Empirical results show that, with limited training data (e.g., 15 examples), FoR can discover diverse high-quality solutions that excel greatly beyond current state-of-the-art methods across three tasks, including embodied reasoning (BlocksWorld), math puzzle solving (Game24), and logical reasoning (PrOntoQA). Code is available at https://github.com/Yu-Fangxu/FoR.

Data diversity is crucial for the instruction tuning of large language models. Existing studies have explored various diversity-aware data selection methods to construct high-quality datasets and enhance model performance. However, the fundamental problem of precisely defining and measuring data diversity remains underexplored, limiting clear guidance for data engineering. To address this, we systematically analyze 11 existing diversity measurement methods by evaluating their correlation with model performance through extensive fine-tuning experiments. Our results indicate that a reliable diversity measure should properly account for both inter-sample differences and the information distribution in the sample space. Building on this, we propose NovelSum, a new diversity metric based on sample-level "novelty." Experiments on both simulated and real-world data show that NovelSum accurately captures diversity variations and achieves a 0.97 correlation with instruction-tuned model performance, highlighting its value in guiding data engineering practices. With NovelSum as an optimization objective, we further develop a greedy, diversity-oriented data selection strategy that outperforms existing approaches, validating both the effectiveness and practical significance of our metric.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Large language models (LLMs) are increasingly being used to generate synthetic datasets for the evaluation and training of downstream models. However, prior work has noted that such generated data lacks diversity. In this paper, we propose Voyager, a novel principled approach to generate diverse datasets. Our approach is iterative and directly optimizes a mathematical quantity that optimizes the diversity of the dataset using the machinery of determinantal point processes. Furthermore, our approach is training-free, applicable to closed-source models, and scalable. In addition to providing theoretical justification for the working of our method, we also demonstrate through comprehensive experiments that Voyager significantly outperforms popular baseline approaches by providing a 1.5-3x improvement in diversity.

Neural sequence models are widely used to model time-series data. Equally ubiquitous is the usage of beam search (BS) as an approximate inference algorithm to decode output sequences from these models. BS explores the search space in a greedy left-right fashion retaining only the top-B candidates - resulting in sequences that differ only slightly from each other. Producing lists of nearly identical sequences is not only computationally wasteful but also typically fails to capture the inherent ambiguity of complex AI tasks. To overcome this problem, we propose Diverse Beam Search (DBS), an alternative to BS that decodes a list of diverse outputs by optimizing for a diversity-augmented objective. We observe that our method finds better top-1 solutions by controlling for the exploration and exploitation of the search space - implying that DBS is a better search algorithm. Moreover, these gains are achieved with minimal computational or memory over- head as compared to beam search. To demonstrate the broad applicability of our method, we present results on image captioning, machine translation and visual question generation using both standard quantitative metrics and qualitative human studies. Further, we study the role of diversity for image-grounded language generation tasks as the complexity of the image changes. We observe that our method consistently outperforms BS and previously proposed techniques for diverse decoding from neural sequence models.

Reinforcement learning (RL)-based enhancement of large language models (LLMs) often leads to reduced output diversity, undermining their utility in open-ended tasks like creative writing. Current methods lack explicit mechanisms for guiding diverse exploration and instead prioritize optimization efficiency and performance over diversity. This paper proposes an RL framework structured around a semi-structured long Chain-of-Thought (CoT), in which the generation process is decomposed into explicitly planned intermediate steps. We introduce a Diverse Planning Branching method that strategically introduces divergence at the planning phase based on diversity variation, alongside a group-aware diversity reward to encourage distinct trajectories. Experimental results on creative writing benchmarks demonstrate that our approach significantly improves output diversity without compromising generation quality, consistently outperforming existing baselines.

Diversity has been gaining interest in the NLP community in recent years. At the same time, state-of-the-art transformer models such as ModernBERT use very large pre-training datasets, which are driven by size rather than by diversity. This summons for an investigation of the impact of diversity on the ModernBERT pre-training. We do so in this study, with the express intent of reducing pre-training dataset size, while retaining at least comparable performance. We compare diversity-driven sampling algorithms, so as to pick the best one. We find that diversity-driven sampling allows in some tasks to gain 10 points relative to randomly-sampled pre-training data of commensurate size. We also see that a model pre-trained for 483h on a diversity-driven dataset of 150M tokens can yield a commensurate performance to a model pre-trained for 1,775h on a randomly-driven dataset of 2.4B tokens.

We present Diversity-Aware Meta Visual Prompting~(DAM-VP), an efficient and effective prompting method for transferring pre-trained models to downstream tasks with frozen backbone. A challenging issue in visual prompting is that image datasets sometimes have a large data diversity whereas a per-dataset generic prompt can hardly handle the complex distribution shift toward the original pretraining data distribution properly. To address this issue, we propose a dataset Diversity-Aware prompting strategy whose initialization is realized by a Meta-prompt. Specifically, we cluster the downstream dataset into small homogeneity subsets in a diversity-adaptive way, with each subset has its own prompt optimized separately. Such a divide-and-conquer design reduces the optimization difficulty greatly and significantly boosts the prompting performance. Furthermore, all the prompts are initialized with a meta-prompt, which is learned across several datasets. It is a bootstrapped paradigm, with the key observation that the prompting knowledge learned from previous datasets could help the prompt to converge faster and perform better on a new dataset. During inference, we dynamically select a proper prompt for each input, based on the feature distance between the input and each subset. Through extensive experiments, our DAM-VP demonstrates superior efficiency and effectiveness, clearly surpassing previous prompting methods in a series of downstream datasets for different pretraining models. Our code is available at: https://github.com/shikiw/DAM-VP.

Multi-cellular robot design aims to create robots comprised of numerous cells that can be efficiently controlled to perform diverse tasks. Previous research has demonstrated the ability to generate robots for various tasks, but these approaches often optimize robots directly in the vast design space, resulting in robots with complicated morphologies that are hard to control. In response, this paper presents a novel coarse-to-fine method for designing multi-cellular robots. Initially, this strategy seeks optimal coarse-grained robots and progressively refines them. To mitigate the challenge of determining the precise refinement juncture during the coarse-to-fine transition, we introduce the Hyperbolic Embeddings for Robot Design (HERD) framework. HERD unifies robots of various granularity within a shared hyperbolic space and leverages a refined Cross-Entropy Method for optimization. This framework enables our method to autonomously identify areas of exploration in hyperbolic space and concentrate on regions demonstrating promise. Finally, the extensive empirical studies on various challenging tasks sourced from EvoGym show our approach's superior efficiency and generalization capability.

Large reasoning models (LRM) with long chain-of-thought (CoT) capabilities have shown strong performance on objective tasks, such as math reasoning and coding. However, their effectiveness on subjective questions that may have different responses from different perspectives is still limited by a tendency towards homogeneous reasoning, introduced by the reliance on a single ground truth in supervised fine-tuning and verifiable reward in reinforcement learning. Motivated by the finding that increasing role perspectives consistently improves performance, we propose MultiRole-R1, a diversity-enhanced framework with multiple role perspectives, to improve the accuracy and diversity in subjective reasoning tasks. MultiRole-R1 features an unsupervised data construction pipeline that generates reasoning chains that incorporate diverse role perspectives. We further employ reinforcement learning via Group Relative Policy Optimization (GRPO) with reward shaping, by taking diversity as a reward signal in addition to the verifiable reward. With specially designed reward functions, we successfully promote perspective diversity and lexical diversity, uncovering a positive relation between reasoning diversity and accuracy. Our experiment on six benchmarks demonstrates MultiRole-R1's effectiveness and generalizability in enhancing both subjective and objective reasoning, showcasing the potential of diversity-enhanced training in LRMs.

Evaluating modern machine learning models has become prohibitively expensive. Benchmarks such as LMMs-Eval and HELM demand thousands of GPU hours per model. Costly evaluation reduces inclusivity, slows the cycle of innovation, and worsens environmental impact. The typical approach follows two steps. First, select an anchor subset of data. Second, train a mapping from the accuracy on this subset to the final test result. The drawback is that anchor selection depends on clustering, which can be complex and sensitive to design choices. We argue that promoting diversity among samples is not essential; what matters is to select samples that maximise diversity in model responses. Our method, Diversifying Sample Condensation (DISCO), selects the top-k samples with the greatest model disagreements. This uses greedy, sample-wise statistics rather than global clustering. The approach is conceptually simpler. From a theoretical view, inter-model disagreement provides an information-theoretically optimal rule for such greedy selection. DISCO shows empirical gains over prior methods, achieving state-of-the-art results in performance prediction across MMLU, Hellaswag, Winogrande, and ARC. Code is available here: https://github.com/arubique/disco-public.

Deep generative models are proficient in generating realistic data but struggle with producing rare samples in low density regions due to their scarcity of training datasets and the mode collapse problem. While recent methods aim to improve the fidelity of generated samples, they often reduce diversity and coverage by ignoring rare and novel samples. This study proposes a novel approach for generating diverse rare samples from high-resolution image datasets with pretrained GANs. Our method employs gradient-based optimization of latent vectors within a multi-objective framework and utilizes normalizing flows for density estimation on the feature space. This enables the generation of diverse rare images, with controllable parameters for rarity, diversity, and similarity to a reference image. We demonstrate the effectiveness of our approach both qualitatively and quantitatively across various datasets and GANs without retraining or fine-tuning the pretrained GANs.

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further, development is limited by the scarcity of viable candidates. Here we present and discuss machine learning-accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We discover 56 non-trivial materials, of which 17 novel insulating candidates for further investigation, for which we corroborate their topological properties with density functional theory calculations. This strategy is 10times more efficient than the trial-and-error approach while few orders of magnitude faster and is a proof of concept for guiding improved materials discovery search strategies.

Compact convolutional neural networks (CNNs) have witnessed exceptional improvements in performance in recent years. However, they still fail to provide the same predictive power as CNNs with a large number of parameters. The diverse and even abundant features captured by the layers is an important characteristic of these successful CNNs. However, differences in this characteristic between large CNNs and their compact counterparts have rarely been investigated. In compact CNNs, due to the limited number of parameters, abundant features are unlikely to be obtained, and feature diversity becomes an essential characteristic. Diverse features present in the activation maps derived from a data point during model inference may indicate the presence of a set of unique descriptors necessary to distinguish between objects of different classes. In contrast, data points with low feature diversity may not provide a sufficient amount of unique descriptors to make a valid prediction; we refer to them as random predictions. Random predictions can negatively impact the optimization process and harm the final performance. This paper proposes addressing the problem raised by random predictions by reshaping the standard cross-entropy to make it biased toward data points with a limited number of unique descriptive features. Our novel Bias Loss focuses the training on a set of valuable data points and prevents the vast number of samples with poor learning features from misleading the optimization process. Furthermore, to show the importance of diversity, we present a family of SkipNet models whose architectures are brought to boost the number of unique descriptors in the last layers. Our Skipnet-M can achieve 1% higher classification accuracy than MobileNetV3 Large.

We generalize the Hamiltonian Monte Carlo algorithm with a stack of neural network layers and evaluate its ability to sample from different topologies in a two dimensional lattice gauge theory. We demonstrate that our model is able to successfully mix between modes of different topologies, significantly reducing the computational cost required to generated independent gauge field configurations. Our implementation is available at https://github.com/saforem2/l2hmc-qcd .

In statistics, independent, identically distributed random samples do not carry a natural ordering, and their statistics are typically invariant with respect to permutations of their order. Thus, an n-sample in a space M can be considered as an element of the quotient space of M^n modulo the permutation group. The present paper takes this definition of sample space and the related concept of orbit types as a starting point for developing a geometric perspective on statistics. We aim at deriving a general mathematical setting for studying the behavior of empirical and population means in spaces ranging from smooth Riemannian manifolds to general stratified spaces. We fully describe the orbifold and path-metric structure of the sample space when M is a manifold or path-metric space, respectively. These results are non-trivial even when M is Euclidean. We show that the infinite sample space exists in a Gromov-Hausdorff type sense and coincides with the Wasserstein space of probability distributions on M. We exhibit Fr\'echet means and k-means as metric projections onto 1-skeleta or k-skeleta in Wasserstein space, and we define a new and more general notion of polymeans. This geometric characterization via metric projections applies equally to sample and population means, and we use it to establish asymptotic properties of polymeans such as consistency and asymptotic normality.

While Large Language Models (LLMs) have made significant strides in replicating human-like abilities, there are concerns about a reduction in the linguistic diversity of their outputs. This results in the homogenization of viewpoints and perspectives, as well as the underrepresentation of specific demographic groups. Although several fine-tuning and prompting techniques have been suggested to tackle the issue, they are often tailored to specific tasks or come with a substantial increase in computational cost and latency. This makes them challenging to apply to applications that demand very low latency, such as chatbots and virtual assistants. We propose Possibility Exploration Fine-Tuning (PEFT), a task-agnostic framework that enhances the text diversity of LLMs without increasing latency or computational cost. Given the same prompt, models fine-tuned with PEFT can simultaneously generate multiple diverse responses, each corresponding with a controllable possibility number. Experiments on dialogue and story generation tasks demonstrate that PEFT significantly enhances the diversity of LLM outputs, as evidenced by lower similarity between candidate responses. Since PEFT emphasizes semantic diversity over lexical diversity, it can also notably reduce demographic bias in dialogue systems. The implementations and datasets are available in our repository: https://github.com/mailong25/peft_diversity

Graph learning has become indispensable for interpreting and harnessing relational data in diverse fields, ranging from recommendation systems to social network analysis. In this context, a variety of GNNs have emerged as promising methodologies for encoding the structural information of graphs. By effectively capturing the graph's underlying structure, these GNNs have shown great potential in enhancing performance in graph learning tasks, such as link prediction and node classification. However, despite their successes, a significant challenge persists: these advanced methods often face difficulties in generalizing to unseen graph data that significantly differs from the training instances. In this work, our aim is to advance the graph learning paradigm by developing a general graph foundation model. This model is designed to understand the complex topological patterns present in diverse graph data, enabling it to excel in zero-shot graph learning tasks across different downstream datasets. To achieve this goal, we address several key technical challenges in our OpenGraph model. Firstly, we propose a unified graph tokenizer to adapt our graph model to generalize well on unseen graph data, even when the underlying graph properties differ significantly from those encountered during training. Secondly, we develop a scalable graph transformer as the foundational encoder, which effectively captures node-wise dependencies within the global topological context. Thirdly, we introduce a data augmentation mechanism enhanced by a LLM to alleviate the limitations of data scarcity in real-world scenarios. Extensive experiments validate the effectiveness of our framework. By adapting our OpenGraph to new graph characteristics and comprehending the nuances of diverse graphs, our approach achieves remarkable zero-shot graph learning performance across various settings and domains.

Generating diverse responses from large language models (LLMs) is crucial for applications such as planning/search and synthetic data generation, where diversity provides distinct answers across generations. Prior approaches rely on increasing temperature to increase diversity. However, contrary to popular belief, we show not only does this approach produce lower quality individual generations as temperature increases, but it depends on model's next-token probabilities being similar to the true distribution of answers. We propose , an alternative approach that uses the language model itself to partition the space into strata. At inference, a random stratum is selected and a sample drawn from within the strata. To measure diversity, we introduce CoverageQA, a dataset of underspecified questions with multiple equally plausible answers, and assess diversity by measuring KL Divergence between the output distribution and uniform distribution over valid ground truth answers. As computing probability per response/solution for proprietary models is infeasible, we measure recall on ground truth solutions. Our evaluation show using SimpleStrat achieves higher recall by 0.05 compared to GPT-4o and 0.36 average reduction in KL Divergence compared to Llama 3.

Content-aware visual-textual presentation layout aims at arranging spatial space on the given canvas for pre-defined elements, including text, logo, and underlay, which is a key to automatic template-free creative graphic design. In practical applications, e.g., poster designs, the canvas is originally non-empty, and both inter-element relationships as well as inter-layer relationships should be concerned when generating a proper layout. A few recent works deal with them simultaneously, but they still suffer from poor graphic performance, such as a lack of layout variety or spatial non-alignment. Since content-aware visual-textual presentation layout is a novel task, we first construct a new dataset named PosterLayout, which consists of 9,974 poster-layout pairs and 905 images, i.e., non-empty canvases. It is more challenging and useful for greater layout variety, domain diversity, and content diversity. Then, we propose design sequence formation (DSF) that reorganizes elements in layouts to imitate the design processes of human designers, and a novel CNN-LSTM-based conditional generative adversarial network (GAN) is presented to generate proper layouts. Specifically, the discriminator is design-sequence-aware and will supervise the "design" process of the generator. Experimental results verify the usefulness of the new benchmark and the effectiveness of the proposed approach, which achieves the best performance by generating suitable layouts for diverse canvases.

While single-view 3D reconstruction has made significant progress benefiting from deep shape representations in recent years, garment reconstruction is still not solved well due to open surfaces, diverse topologies and complex geometric details. In this paper, we propose a novel learnable Anchored Unsigned Distance Function (AnchorUDF) representation for 3D garment reconstruction from a single image. AnchorUDF represents 3D shapes by predicting unsigned distance fields (UDFs) to enable open garment surface modeling at arbitrary resolution. To capture diverse garment topologies, AnchorUDF not only computes pixel-aligned local image features of query points, but also leverages a set of anchor points located around the surface to enrich 3D position features for query points, which provides stronger 3D space context for the distance function. Furthermore, in order to obtain more accurate point projection direction at inference, we explicitly align the spatial gradient direction of AnchorUDF with the ground-truth direction to the surface during training. Extensive experiments on two public 3D garment datasets, i.e., MGN and Deep Fashion3D, demonstrate that AnchorUDF achieves the state-of-the-art performance on single-view garment reconstruction.

Graph neural networks (GNNs) based methods have achieved impressive performance on node clustering task. However, they are designed on the homophilic assumption of graph and clustering on heterophilic graph is overlooked. Due to the lack of labels, it is impossible to first identify a graph as homophilic or heterophilic before a suitable GNN model can be found. Hence, clustering on real-world graph with various levels of homophily poses a new challenge to the graph research community. To fill this gap, we propose a novel graph clustering method, which contains three key components: graph reconstruction, a mixed filter, and dual graph clustering network. To be graph-agnostic, we empirically construct two graphs which are high homophily and heterophily from each data. The mixed filter based on the new graphs extracts both low-frequency and high-frequency information. To reduce the adverse coupling between node attribute and topological structure, we separately map them into two subspaces in dual graph clustering network. Extensive experiments on 11 benchmark graphs demonstrate our promising performance. In particular, our method dominates others on heterophilic graphs.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

The stories and characters that captivate us as we grow up shape unique fantasy worlds, with images serving as the primary medium for visually experiencing these realms. Personalizing generative models through fine-tuning with theme-specific data has become a prevalent approach in text-to-image generation. However, unlike object customization, which focuses on learning specific objects, theme-specific generation encompasses diverse elements such as characters, scenes, and objects. Such diversity also introduces a key challenge: how to adaptively generate multi-character, multi-concept, and continuous theme-specific images (TSI). Moreover, fine-tuning approaches often come with significant computational overhead, time costs, and risks of overfitting. This paper explores a fundamental question: Can image generation models directly leverage images as contextual input, similarly to how large language models use text as context? To address this, we present T-Prompter, a novel training-free TSI method for generation. T-Prompter introduces visual prompting, a mechanism that integrates reference images into generative models, allowing users to seamlessly specify the target theme without requiring additional training. To further enhance this process, we propose a Dynamic Visual Prompting (DVP) mechanism, which iteratively optimizes visual prompts to improve the accuracy and quality of generated images. Our approach enables diverse applications, including consistent story generation, character design, realistic character generation, and style-guided image generation. Comparative evaluations against state-of-the-art personalization methods demonstrate that T-Prompter achieves significantly better results and excels in maintaining character identity preserving, style consistency and text alignment, offering a robust and flexible solution for theme-specific image generation.

Answering complex real-world questions often requires accurate retrieval from textual knowledge graphs (TKGs). The scarcity of annotated data, along with intricate topological structures, makes this task particularly challenging. As the nature of relational path information could enhance the inference ability of Large Language Models (LLMs), efficiently retrieving more complex relational path information from TKGs presents another key challenge. To tackle these challenges, we first develop a Dataset for LLMs Complex Reasoning over Textual Knowledge Graphs (RiTeK) with a broad topological structure coverage.We synthesize realistic user queries that integrate diverse topological structures, relational information, and complex textual descriptions. We conduct rigorous expert evaluation to validate the quality of our synthesized queries. And then, we introduce an enhanced Monte Carlo Tree Search (MCTS) method, Relational MCTS, to automatically extract relational path information from textual graphs for specific queries. Our dataset mainly covers the medical domain as the relation types and entity are complex and publicly available. Experimental results indicate that RiTeK poses significant challenges for current retrieval and LLM systems, while the proposed Relational MCTS method enhances LLM inference ability and achieves state-of-the-art performance on RiTeK.

In this work we target a learnable output representation that allows continuous, high resolution outputs of arbitrary shape. Recent works represent 3D surfaces implicitly with a Neural Network, thereby breaking previous barriers in resolution, and ability to represent diverse topologies. However, neural implicit representations are limited to closed surfaces, which divide the space into inside and outside. Many real world objects such as walls of a scene scanned by a sensor, clothing, or a car with inner structures are not closed. This constitutes a significant barrier, in terms of data pre-processing (objects need to be artificially closed creating artifacts), and the ability to output open surfaces. In this work, we propose Neural Distance Fields (NDF), a neural network based model which predicts the unsigned distance field for arbitrary 3D shapes given sparse point clouds. NDF represent surfaces at high resolutions as prior implicit models, but do not require closed surface data, and significantly broaden the class of representable shapes in the output. NDF allow to extract the surface as very dense point clouds and as meshes. We also show that NDF allow for surface normal calculation and can be rendered using a slight modification of sphere tracing. We find NDF can be used for multi-target regression (multiple outputs for one input) with techniques that have been exclusively used for rendering in graphics. Experiments on ShapeNet show that NDF, while simple, is the state-of-the art, and allows to reconstruct shapes with inner structures, such as the chairs inside a bus. Notably, we show that NDF are not restricted to 3D shapes, and can approximate more general open surfaces such as curves, manifolds, and functions. Code is available for research at https://virtualhumans.mpi-inf.mpg.de/ndf/.

In this paper we introduce a novel family of attributed graphs for the purpose of shape discrimination. Our graphs typically arise from variations on the Mapper graph construction, which is an approximation of the Reeb graph for point cloud data. Our attributions enrich these constructions with (persistent) homology in ways that are provably stable, thereby recording extra topological information that is typically lost in these graph constructions. We provide experiments which illustrate the use of these invariants for shape representation and classification. In particular, we obtain competitive shape classification results when using our topologically attributed graphs as inputs to a simple graph neural network classifier.

Multitask Reinforcement Learning (MTRL) approaches have gained increasing attention for its wide applications in many important Reinforcement Learning (RL) tasks. However, while recent advancements in MTRL theory have focused on the improved statistical efficiency by assuming a shared structure across tasks, exploration--a crucial aspect of RL--has been largely overlooked. This paper addresses this gap by showing that when an agent is trained on a sufficiently diverse set of tasks, a generic policy-sharing algorithm with myopic exploration design like epsilon-greedy that are inefficient in general can be sample-efficient for MTRL. To the best of our knowledge, this is the first theoretical demonstration of the "exploration benefits" of MTRL. It may also shed light on the enigmatic success of the wide applications of myopic exploration in practice. To validate the role of diversity, we conduct experiments on synthetic robotic control environments, where the diverse task set aligns with the task selection by automatic curriculum learning, which is empirically shown to improve sample-efficiency.

Cognitive diversity, reflected in variations of language, perspective, and reasoning, is essential to creativity and collective intelligence. This diversity is rich and grounded in culture, history, and individual experience. Yet as large language models (LLMs) become deeply embedded in people's lives, they risk standardizing language and reasoning. This Review synthesizes evidence across linguistics, cognitive, and computer science to show how LLMs reflect and reinforce dominant styles while marginalizing alternative voices and reasoning strategies. We examine how their design and widespread use contribute to this effect by mirroring patterns in their training data and amplifying convergence as all people increasingly rely on the same models across contexts. Unchecked, this homogenization risks flattening the cognitive landscapes that drive collective intelligence and adaptability.

Despite advances in generation quality, current text-to-image (T2I) models often lack diversity, generating homogeneous outputs. This work introduces a framework to address the need for robust diversity evaluation in T2I models. Our framework systematically assesses diversity by evaluating individual concepts and their relevant factors of variation. Key contributions include: (1) a novel human evaluation template for nuanced diversity assessment; (2) a curated prompt set covering diverse concepts with their identified factors of variation (e.g. prompt: An image of an apple, factor of variation: color); and (3) a methodology for comparing models in terms of human annotations via binomial tests. Furthermore, we rigorously compare various image embeddings for diversity measurement. Notably, our principled approach enables ranking of T2I models by diversity, identifying categories where they particularly struggle. This research offers a robust methodology and insights, paving the way for improvements in T2I model diversity and metric development.

Data quality and diversity are key to the construction of effective instruction-tuning datasets. % With the increasing availability of open-source instruction-tuning datasets, it is advantageous to automatically select high-quality and diverse subsets from a vast amount of data. % Existing methods typically prioritize instance quality and use heuristic rules to maintain diversity. % However, this absence of a comprehensive view of the entire collection often leads to suboptimal results. % Moreover, heuristic rules generally focus on distance or clustering within the embedding space, which fails to accurately capture the intent of complex instructions in the semantic space. % To bridge this gap, we propose a unified method for quantifying the information content of datasets. This method models the semantic space by constructing a label graph and quantifies diversity based on the distribution of information within the graph. % Based on such a measurement, we further introduce an efficient sampling method that selects data samples iteratively to Maximize the Information Gain (MIG) in semantic space. % Experiments on various datasets and base models demonstrate that MIG consistently outperforms state-of-the-art methods. % Notably, the model fine-tuned with 5\% Tulu3 data sampled by MIG achieves comparable performance to the official SFT model trained on the full dataset, with improvements of +5.73\% on AlpacaEval and +6.89\% on Wildbench.

By classifying infinite-width neural networks and identifying the *optimal* limit, Tensor Programs IV and V demonstrated a universal way, called muP, for *widthwise hyperparameter transfer*, i.e., predicting optimal hyperparameters of wide neural networks from narrow ones. Here we investigate the analogous classification for *depthwise parametrizations* of deep residual networks (resnets). We classify depthwise parametrizations of block multiplier and learning rate by their infinite-width-then-depth limits. In resnets where each block has only one layer, we identify a unique optimal parametrization, called Depth-muP that extends muP and show empirically it admits depthwise hyperparameter transfer. We identify *feature diversity* as a crucial factor in deep networks, and Depth-muP can be characterized as maximizing both feature learning and feature diversity. Exploiting this, we find that absolute value, among all homogeneous nonlinearities, maximizes feature diversity and indeed empirically leads to significantly better performance. However, if each block is deeper (such as modern transformers), then we find fundamental limitations in all possible infinite-depth limits of such parametrizations, which we illustrate both theoretically and empirically on simple networks as well as Megatron transformer trained on Common Crawl.

Image restoration problems are typically ill-posed in the sense that each degraded image can be restored in infinitely many valid ways. To accommodate this, many works generate a diverse set of outputs by attempting to randomly sample from the posterior distribution of natural images given the degraded input. Here we argue that this strategy is commonly of limited practical value because of the heavy tail of the posterior distribution. Consider for example inpainting a missing region of the sky in an image. Since there is a high probability that the missing region contains no object but clouds, any set of samples from the posterior would be entirely dominated by (practically identical) completions of sky. However, arguably, presenting users with only one clear sky completion, along with several alternative solutions such as airships, birds, and balloons, would better outline the set of possibilities. In this paper, we initiate the study of meaningfully diverse image restoration. We explore several post-processing approaches that can be combined with any diverse image restoration method to yield semantically meaningful diversity. Moreover, we propose a practical approach for allowing diffusion based image restoration methods to generate meaningfully diverse outputs, while incurring only negligent computational overhead. We conduct extensive user studies to analyze the proposed techniques, and find the strategy of reducing similarity between outputs to be significantly favorable over posterior sampling. Code and examples are available at https://noa-cohen.github.io/MeaningfulDiversityInIR.

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by using graph structures based on the relational inductive bias (homophily assumption). While GNNs have been commonly believed to outperform NNs in real-world tasks, recent work has identified a non-trivial set of datasets where their performance compared to NNs is not satisfactory. Heterophily has been considered the main cause of this empirical observation and numerous works have been put forward to address it. In this paper, we first revisit the widely used homophily metrics and point out that their consideration of only graph-label consistency is a shortcoming. Then, we study heterophily from the perspective of post-aggregation node similarity and define new homophily metrics, which are potentially advantageous compared to existing ones. Based on this investigation, we prove that some harmful cases of heterophily can be effectively addressed by local diversification operation. Then, we propose the Adaptive Channel Mixing (ACM), a framework to adaptively exploit aggregation, diversification and identity channels node-wisely to extract richer localized information for diverse node heterophily situations. ACM is more powerful than the commonly used uni-channel framework for node classification tasks on heterophilic graphs and is easy to be implemented in baseline GNN layers. When evaluated on 10 benchmark node classification tasks, ACM-augmented baselines consistently achieve significant performance gain, exceeding state-of-the-art GNNs on most tasks without incurring significant computational burden.

Many studies on scaling laws consider basic factors such as model size, model shape, dataset size, and compute power. These factors are easily tunable and represent the fundamental elements of any machine learning setup. But researchers have also employed more complex factors to estimate the test error and generalization performance with high predictability. These factors are generally specific to the domain or application. For example, feature diversity was primarily used for promoting syn-to-real transfer by Chen et al. (2021). With numerous scaling factors defined in previous works, it would be interesting to investigate how these factors may affect overall generalization performance in the context of self-supervised learning with CNN models. How do individual factors promote generalization, which includes varying depth, width, or the number of training epochs with early stopping? For example, does higher feature diversity result in higher accuracy held in complex settings other than a syn-to-real transfer? How do these factors depend on each other? We found that the last layer is the most diversified throughout the training. However, while the model's test error decreases with increasing epochs, its diversity drops. We also discovered that diversity is directly related to model width.

LLM-based multi-agent systems (MAS) have emerged as a promising approach to tackle complex tasks that are difficult for individual LLMs. A natural strategy is to scale performance by increasing the number of agents; however, we find that such scaling exhibits strong diminishing returns in homogeneous settings, while introducing heterogeneity (e.g., different models, prompts, or tools) continues to yield substantial gains. This raises a fundamental question: what limits scaling, and why does diversity help? We present an information-theoretic framework showing that MAS performance is bounded by the intrinsic task uncertainty, not by agent count. We derive architecture-agnostic bounds demonstrating that improvements depend on how many effective channels the system accesses. Homogeneous agents saturate early because their outputs are strongly correlated, whereas heterogeneous agents contribute complementary evidence. We further introduce K^*, an effective channel count that quantifies the number of effective channels without ground-truth labels. Empirically, we show that heterogeneous configurations consistently outperform homogeneous scaling: 2 diverse agents can match or exceed the performance of 16 homogeneous agents. Our results provide principled guidelines for building efficient and robust MAS through diversity-aware design. Code and Dataset are available at the link: https://github.com/SafeRL-Lab/Agent-Scaling.

We present Topological Point Cloud Clustering (TPCC), a new method to cluster points in an arbitrary point cloud based on their contribution to global topological features. TPCC synthesizes desirable features from spectral clustering and topological data analysis and is based on considering the spectral properties of a simplicial complex associated to the considered point cloud. As it is based on considering sparse eigenvector computations, TPCC is similarly easy to interpret and implement as spectral clustering. However, by focusing not just on a single matrix associated to a graph created from the point cloud data, but on a whole set of Hodge-Laplacians associated to an appropriately constructed simplicial complex, we can leverage a far richer set of topological features to characterize the data points within the point cloud and benefit from the relative robustness of topological techniques against noise. We test the performance of TPCC on both synthetic and real-world data and compare it with classical spectral clustering.

Large Language Models (LLMs) have emerged as powerful tools capable of accomplishing a broad spectrum of tasks. Their abilities span numerous areas, and one area where they have made a significant impact is in the domain of code generation. In this context, we view LLMs as mutation and crossover tools. Meanwhile, Quality-Diversity (QD) algorithms are known to discover diverse and robust solutions. By merging the code-generating abilities of LLMs with the diversity and robustness of QD solutions, we introduce LLMatic, a Neural Architecture Search (NAS) algorithm. While LLMs struggle to conduct NAS directly through prompts, LLMatic uses a procedural approach, leveraging QD for prompts and network architecture to create diverse and highly performant networks. We test LLMatic on the CIFAR-10 image classification benchmark, demonstrating that it can produce competitive networks with just 2,000 searches, even without prior knowledge of the benchmark domain or exposure to any previous top-performing models for the benchmark.

This work introduces TopoBenchmarkX, a modular open-source library designed to standardize benchmarking and accelerate research in Topological Deep Learning (TDL). TopoBenchmarkX maps the TDL pipeline into a sequence of independent and modular components for data loading and processing, as well as model training, optimization, and evaluation. This modular organization provides flexibility for modifications and facilitates the adaptation and optimization of various TDL pipelines. A key feature of TopoBenchmarkX is that it allows for the transformation and lifting between topological domains. This enables, for example, to obtain richer data representations and more fine-grained analyses by mapping the topology and features of a graph to higher-order topological domains such as simplicial and cell complexes. The range of applicability of TopoBenchmarkX is demonstrated by benchmarking several TDL architectures for various tasks and datasets.

Recently, studies exemplified by Hyper-Connections (HC) have extended the ubiquitous residual connection paradigm established over the past decade by expanding the residual stream width and diversifying connectivity patterns. While yielding substantial performance gains, this diversification fundamentally compromises the identity mapping property intrinsic to the residual connection, which causes severe training instability and restricted scalability, and additionally incurs notable memory access overhead. To address these challenges, we propose Manifold-Constrained Hyper-Connections (mHC), a general framework that projects the residual connection space of HC onto a specific manifold to restore the identity mapping property, while incorporating rigorous infrastructure optimization to ensure efficiency. Empirical experiments demonstrate that mHC is effective for training at scale, offering tangible performance improvements and superior scalability. We anticipate that mHC, as a flexible and practical extension of HC, will contribute to a deeper understanding of topological architecture design and suggest promising directions for the evolution of foundational models.

Persistent homology, a technique from computational topology, has recently shown strong empirical performance in the context of graph classification. Being able to capture long range graph properties via higher-order topological features, such as cycles of arbitrary length, in combination with multi-scale topological descriptors, has improved predictive performance for data sets with prominent topological structures, such as molecules. At the same time, the theoretical properties of persistent homology have not been formally assessed in this context. This paper intends to bridge the gap between computational topology and graph machine learning by providing a brief introduction to persistent homology in the context of graphs, as well as a theoretical discussion and empirical analysis of its expressivity for graph learning tasks.

Graph neural networks achieve high accuracy in link prediction by jointly leveraging graph topology and node attributes. Topology, however, is represented indirectly; state-of-the-art methods based on subgraph classification label nodes with distance to the target link, so that, although topological information is present, it is tempered by pooling. This makes it challenging to leverage features like loops and motifs associated with network formation mechanisms. We propose a link prediction algorithm based on a new pooling scheme called WalkPool. WalkPool combines the expressivity of topological heuristics with the feature-learning ability of neural networks. It summarizes a putative link by random walk probabilities of adjacent paths. Instead of extracting transition probabilities from the original graph, it computes the transition matrix of a "predictive" latent graph by applying attention to learned features; this may be interpreted as feature-sensitive topology fingerprinting. WalkPool can leverage unsupervised node features or be combined with GNNs and trained end-to-end. It outperforms state-of-the-art methods on all common link prediction benchmarks, both homophilic and heterophilic, with and without node attributes. Applying WalkPool to a set of unsupervised GNNs significantly improves prediction accuracy, suggesting that it may be used as a general-purpose graph pooling scheme.

With their non-Abelian topological charges, real multi-bandgap systems challenge the conventional topological phase classifications. As the minimal sector of multi-bandgap systems, real triple degeneracies (RTPs), which serve as real 'Weyl points', lay the foundation for the research on real topological phases. However, experimental demonstration of physical systems with global band configurations consisting of multiple RTPs in crystals has not been reported. Here we present experimental evidence of RTPs in photonic meta-crystals, characterizing them using the Euler number, and establishing their connection with both Abelian and non-Abelian charges. By considering RTPs as the basic elements, we further propose the concept of a topological compound, akin to a chemical compound, where we find that certain phases are not topologically allowed. The topological classification of RTPs in crystals demonstrated in our work plays a similar role as the 'no-go' theorem in Weyl systems.

We study the realizability of simplicial complexes with a given pair of integer sequences, representing the node degree distribution and the facet size distribution, respectively. While the s-uniform variant of the problem is NP-complete when s geq 3, we identify two populations of input sequences, most of which can be solved in polynomial time using a recursive algorithm that we contribute. Combining with a sampler for the simplicial configuration model [J.-G. Young et al., Phys. Rev. E 96, 032312 (2017)], we facilitate the efficient sampling of simplicial ensembles from arbitrary degree and size distributions. We find that, contrary to expectations based on dyadic networks, increasing the nodes' degrees reduces the number of loops in simplicial complexes. Our work unveils a fundamental constraint on the degree-size sequences and sheds light on further analysis of higher-order phenomena based on local structures.

Output diversity is crucial for Large Language Models as it underpins pluralism and creativity. In this work, we reveal that controlling the language used during model thinking-the language of thought-provides a novel and structural source of output diversity. Our preliminary study shows that different thinking languages occupy distinct regions in a model's thinking space. Based on this observation, we study two repeated sampling strategies under multilingual thinking-Single-Language Sampling and Mixed-Language Sampling-and conduct diversity evaluation on outputs that are controlled to be in English, regardless of the thinking language used. Across extensive experiments, we demonstrate that switching the thinking language from English to non-English languages consistently increases output diversity, with a clear and consistent positive correlation such that languages farther from English in the thinking space yield larger gains. We further show that aggregating samples across multiple thinking languages yields additional improvements through compositional effects, and that scaling sampling with linguistic heterogeneity expands the model's diversity ceiling. Finally, we show that these findings translate into practical benefits in pluralistic alignment scenarios, leading to broader coverage of cultural knowledge and value orientations in LLM outputs. Our code is publicly available at https://github.com/iNLP-Lab/Multilingual-LoT-Diversity.

Tangles were originally introduced as a concept to formalize regions of high connectivity in graphs. In recent years, they have also been discovered as a link between structural graph theory and data science: when interpreting similarity in data sets as connectivity between points, finding clusters in the data essentially amounts to finding tangles in the underlying graphs. This paper further explores the potential of tangles in data sets as a means for a formal study of clusters. Real-world data often follow a normal distribution. Accounting for this, we develop a quantitative theory of tangles in data sets drawn from Gaussian mixtures. To this end, we equip the data with a graph structure that models similarity between the points and allows us to apply tangle theory to the data. We provide explicit conditions under which tangles associated with the marginal Gaussian distributions exist asymptotically almost surely. This can be considered as a sufficient formal criterion for the separabability of clusters in the data.

Contrastive Vision-Language Models (VLMs) have demonstrated strong zero-shot capabilities. However, their cross-modal alignment remains biased toward English due to limited multilingual multimodal data. Recent multilingual extensions have alleviated this gap but enforce instance-level alignment while neglecting the global geometry of the shared embedding space. We address this problem by introducing ToMCLIP (Topological Alignment for Multilingual CLIP), a topology-aware framework aligning embedding spaces with topology-preserving constraints. The proposed method applies persistent homology to define a topological alignment loss and approximates persistence diagram with theoretical error bounds using graph sparsification strategy. This work validates the proposed approach, showing enhanced structural coherence of multilingual representations, higher zero-shot accuracy on the CIFAR-100, and stronger multilingual retrieval performance on the xFlickr&CO. Beyond VLMs, the proposed approach provides a general method for incorporating topological alignment into representation learning. Code is available at https://github.com/junwon0/ToMCLIP.git.

We propose PD-GAN, a probabilistic diverse GAN for image inpainting. Given an input image with arbitrary hole regions, PD-GAN produces multiple inpainting results with diverse and visually realistic content. Our PD-GAN is built upon a vanilla GAN which generates images based on random noise. During image generation, we modulate deep features of input random noise from coarse-to-fine by injecting an initially restored image and the hole regions in multiple scales. We argue that during hole filling, the pixels near the hole boundary should be more deterministic (i.e., with higher probability trusting the context and initially restored image to create natural inpainting boundary), while those pixels lie in the center of the hole should enjoy more degrees of freedom (i.e., more likely to depend on the random noise for enhancing diversity). To this end, we propose spatially probabilistic diversity normalization (SPDNorm) inside the modulation to model the probability of generating a pixel conditioned on the context information. SPDNorm dynamically balances the realism and diversity inside the hole region, making the generated content more diverse towards the hole center and resemble neighboring image content more towards the hole boundary. Meanwhile, we propose a perceptual diversity loss to further empower PD-GAN for diverse content generation. Experiments on benchmark datasets including CelebA-HQ, Places2 and Paris Street View indicate that PD-GAN is effective for diverse and visually realistic image restoration.

Recommender systems must balance personalization, diversity, and robustness to cold-start scenarios to remain effective in dynamic content environments. This paper introduces an adaptive, exploration-based recommendation framework that adjusts to evolving user preferences and content distributions to promote diversity and novelty without compromising relevance. The system represents items using sentence-transformer embeddings and organizes them into semantically coherent clusters through an online algorithm with adaptive thresholding. A user-controlled exploration mechanism enhances diversity by selectively sampling from under-explored clusters. Experiments on the MovieLens dataset show that enabling exploration reduces intra-list similarity from 0.34 to 0.26 and increases unexpectedness to 0.73, outperforming collaborative filtering and popularity-based baselines. A/B testing with 300 simulated users reveals a strong link between interaction history and preference for diversity, with 72.7% of long-term users favoring exploratory recommendations. Computational analysis confirms that clustering and recommendation processes scale linearly with the number of clusters. These results demonstrate that adaptive exploration effectively mitigates over-specialization while preserving personalization and efficiency.

Complex prediction models such as deep learning are the output from fitting machine learning, neural networks, or AI models to a set of training data. These are now standard tools in science. A key challenge with the current generation of models is that they are highly parameterized, which makes describing and interpreting the prediction strategies difficult. We use topological data analysis to transform these complex prediction models into pictures representing a topological view. The result is a map of the predictions that enables inspection. The methods scale up to large datasets across different domains and enable us to detect labeling errors in training data, understand generalization in image classification, and inspect predictions of likely pathogenic mutations in the BRCA1 gene.

Structural topology optimization (TO) is central to engineering design but remains computationally intensive due to complex physics and hard constraints. Existing deep-learning methods are limited to fixed square grids, a few hand-coded boundary conditions, and post-hoc optimization, preventing general deployment. We introduce Optimize Any Topology (OAT), a foundation-model framework that directly predicts minimum-compliance layouts for arbitrary aspect ratios, resolutions, volume fractions, loads, and fixtures. OAT combines a resolution- and shape-agnostic autoencoder with an implicit neural-field decoder and a conditional latent-diffusion model trained on OpenTO, a new corpus of 2.2 million optimized structures covering 2 million unique boundary-condition configurations. On four public benchmarks and two challenging unseen tests, OAT lowers mean compliance up to 90% relative to the best prior models and delivers sub-1 second inference on a single GPU across resolutions from 64 x 64 to 256 x 256 and aspect ratios as high as 10:1. These results establish OAT as a general, fast, and resolution-free framework for physics-aware topology optimization and provide a large-scale dataset to spur further research in generative modeling for inverse design. Code & data can be found at https://github.com/ahnobari/OptimizeAnyTopology.

In the Reinforcement Learning (RL) framework, the learning is guided through a reward signal. This means that in situations of sparse rewards the agent has to focus on exploration, in order to discover which action, or set of actions leads to the reward. RL agents usually struggle with this. Exploration is the focus of Quality-Diversity (QD) methods. In this thesis, we approach the problem of sparse rewards with these algorithms, and in particular with Novelty Search (NS). This is a method that only focuses on the diversity of the possible policies behaviors. The first part of the thesis focuses on learning a representation of the space in which the diversity of the policies is evaluated. In this regard, we propose the TAXONS algorithm, a method that learns a low-dimensional representation of the search space through an AutoEncoder. While effective, TAXONS still requires information on when to capture the observation used to learn said space. For this, we study multiple ways, and in particular the signature transform, to encode information about the whole trajectory of observations. The thesis continues with the introduction of the SERENE algorithm, a method that can efficiently focus on the interesting parts of the search space. This method separates the exploration of the search space from the exploitation of the reward through a two-alternating-steps approach. The exploration is performed through NS. Any discovered reward is then locally exploited through emitters. The third and final contribution combines TAXONS and SERENE into a single approach: STAX. Throughout this thesis, we introduce methods that lower the amount of prior information needed in sparse rewards settings. These contributions are a promising step towards the development of methods that can autonomously explore and find high-performance policies in a variety of sparse rewards settings.