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Oct 16

Mitigating Degree Biases in Message Passing Mechanism by Utilizing Community Structures

This study utilizes community structures to address node degree biases in message-passing (MP) via learnable graph augmentations and novel graph transformers. Recent augmentation-based methods showed that MP neural networks often perform poorly on low-degree nodes, leading to degree biases due to a lack of messages reaching low-degree nodes. Despite their success, most methods use heuristic or uniform random augmentations, which are non-differentiable and may not always generate valuable edges for learning representations. In this paper, we propose Community-aware Graph Transformers, namely CGT, to learn degree-unbiased representations based on learnable augmentations and graph transformers by extracting within community structures. We first design a learnable graph augmentation to generate more within-community edges connecting low-degree nodes through edge perturbation. Second, we propose an improved self-attention to learn underlying proximity and the roles of nodes within the community. Third, we propose a self-supervised learning task that could learn the representations to preserve the global graph structure and regularize the graph augmentations. Extensive experiments on various benchmark datasets showed CGT outperforms state-of-the-art baselines and significantly improves the node degree biases. The source code is available at https://github.com/NSLab-CUK/Community-aware-Graph-Transformer.

When Does Bottom-up Beat Top-down in Hierarchical Community Detection?

Hierarchical clustering of networks consists in finding a tree of communities, such that lower levels of the hierarchy reveal finer-grained community structures. There are two main classes of algorithms tackling this problem. Divisive (top-down) algorithms recursively partition the nodes into two communities, until a stopping rule indicates that no further split is needed. In contrast, agglomerative (bottom-up) algorithms first identify the smallest community structure and then repeatedly merge the communities using a linkage method. In this article, we establish theoretical guarantees for the recovery of the hierarchical tree and community structure of a Hierarchical Stochastic Block Model by a bottom-up algorithm. We also establish that this bottom-up algorithm attains the information-theoretic threshold for exact recovery at intermediate levels of the hierarchy. Notably, these recovery conditions are less restrictive compared to those existing for top-down algorithms. This shows that bottom-up algorithms extend the feasible region for achieving exact recovery at intermediate levels. Numerical experiments on both synthetic and real data sets confirm the superiority of bottom-up algorithms over top-down algorithms. We also observe that top-down algorithms can produce dendrograms with inversions. These findings contribute to a better understanding of hierarchical clustering techniques and their applications in network analysis.

  • 4 authors
·
Jun 1, 2023

Graph Communal Contrastive Learning

Graph representation learning is crucial for many real-world applications (e.g. social relation analysis). A fundamental problem for graph representation learning is how to effectively learn representations without human labeling, which is usually costly and time-consuming. Graph contrastive learning (GCL) addresses this problem by pulling the positive node pairs (or similar nodes) closer while pushing the negative node pairs (or dissimilar nodes) apart in the representation space. Despite the success of the existing GCL methods, they primarily sample node pairs based on the node-level proximity yet the community structures have rarely been taken into consideration. As a result, two nodes from the same community might be sampled as a negative pair. We argue that the community information should be considered to identify node pairs in the same communities, where the nodes insides are semantically similar. To address this issue, we propose a novel Graph Communal Contrastive Learning (gCooL) framework to jointly learn the community partition and learn node representations in an end-to-end fashion. Specifically, the proposed gCooL consists of two components: a Dense Community Aggregation (DeCA) algorithm for community detection and a Reweighted Self-supervised Cross-contrastive (ReSC) training scheme to utilize the community information. Additionally, the real-world graphs are complex and often consist of multiple views. In this paper, we demonstrate that the proposed gCooL can also be naturally adapted to multiplex graphs. Finally, we comprehensively evaluate the proposed gCooL on a variety of real-world graphs. The experimental results show that the gCooL outperforms the state-of-the-art methods.

  • 3 authors
·
Oct 27, 2021

Community-Aware Social Community Recommendation

Social recommendation, which seeks to leverage social ties among users to alleviate the sparsity issue of user-item interactions, has emerged as a popular technique for elevating personalized services in recommender systems. Despite being effective, existing social recommendation models are mainly devised for recommending regular items such as blogs, images, and products, and largely fail for community recommendations due to overlooking the unique characteristics of communities. Distinctly, communities are constituted by individuals, who present high dynamicity and relate to rich structural patterns in social networks. To our knowledge, limited research has been devoted to comprehensively exploiting this information for recommending communities. To bridge this gap, this paper presents CASO, a novel and effective model specially designed for social community recommendation. Under the hood, CASO harnesses three carefully-crafted encoders for user embedding, wherein two of them extract community-related global and local structures from the social network via social modularity maximization and social closeness aggregation, while the third one captures user preferences using collaborative filtering with observed user-community affiliations. To further eliminate feature redundancy therein, we introduce a mutual exclusion between social and collaborative signals. Finally, CASO includes a community detection loss in the model optimization, thereby producing community-aware embeddings for communities. Our extensive experiments evaluating CASO against nine strong baselines on six real-world social networks demonstrate its consistent and remarkable superiority over the state of the art in terms of community recommendation performance.

  • 3 authors
·
Aug 7, 2025

Think Like Human Developers: Harnessing Community Knowledge for Structured Code Reasoning

Large Language Models (LLMs) have significantly advanced automated code generation, yet they struggle with complex coding tasks requiring multi-step logical reasoning. High-quality reasoning data is crucial for improving LLMs' reasoning capabilities, but such datasets remain scarce. Existing approaches either rely on computationally expensive reinforcement learning (RL) or error-prone reasoning chains synthesized by LLMs, posing challenges in scalability and accuracy. To address this challenge, we propose SVRC (Structured and Validated Reasoning Chains for Code Generation), a novel framework that mines, restructures, and enriches reasoning chains from community-driven discussions on software engineering platforms. SVRC refines unstructured and incomplete discussions of coding problems by aligning them with Software Development Life Cycle (SDLC) principles, ensuring that reasoning chains capture real-world problem-solving strategies and support iterative refinement. To evaluate the effectiveness of SVRC, we introduce CodeThinker, an LLM fine-tuned on 12,444 reasoning-augmented samples generated by SVRC. Experiments on LiveCodeBench show that CodeThinker surpasses its base model by 42.86\% on medium-level code problems in terms of pass@1 and outperforms GPT-4o-mini and GPT-4o by 73.14\% and 115.86\%, respectively. Our ablation study further highlights that each component of SVRC contributes to the reasoning capabilities of CodeThinker.

  • 5 authors
·
Mar 18, 2025

The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

  • 17 authors
·
Oct 19, 2020

Exploring Silicon-Based Societies: An Early Study of the Moltbook Agent Community

The rapid emergence of autonomous large language model agents has given rise to persistent, large-scale agent ecosystems whose collective behavior cannot be adequately understood through anecdotal observation or small-scale simulation. This paper introduces data-driven silicon sociology as a systematic empirical framework for studying social structure formation among interacting artificial agents. We present a pioneering large-scale data mining investigation of an in-the-wild agent society by analyzing Moltbook, a social platform designed primarily for agent-to-agent interaction. At the time of study, Moltbook hosted over 150,000 registered autonomous agents operating across thousands of agent-created sub-communities. Using programmatic and non-intrusive data acquisition, we collected and analyzed the textual descriptions of 12,758 submolts, which represent proactive sub-community partitioning activities within the ecosystem. Treating agent-authored descriptions as first-class observational artifacts, we apply rigorous preprocessing, contextual embedding, and unsupervised clustering techniques to uncover latent patterns of thematic organization and social space structuring. The results show that autonomous agents systematically organize collective space through reproducible patterns spanning human-mimetic interests, silicon-centric self-reflection, and early-stage economic and coordination behaviors. Rather than relying on predefined sociological taxonomies, these structures emerge directly from machine-generated data traces. This work establishes a methodological foundation for data-driven silicon sociology and demonstrates that data mining techniques can provide a powerful lens for understanding the organization and evolution of large autonomous agent societies.

  • 8 authors
·
Feb 2

Real-Time Community Detection in Large Social Networks on a Laptop

For a broad range of research, governmental and commercial applications it is important to understand the allegiances, communities and structure of key players in society. One promising direction towards extracting this information is to exploit the rich relational data in digital social networks (the social graph). As social media data sets are very large, most approaches make use of distributed computing systems for this purpose. Distributing graph processing requires solving many difficult engineering problems, which has lead some researchers to look at single-machine solutions that are faster and easier to maintain. In this article, we present a single-machine real-time system for large-scale graph processing that allows analysts to interactively explore graph structures. The key idea is that the aggregate actions of large numbers of users can be compressed into a data structure that encapsulates user similarities while being robust to noise and queryable in real-time. We achieve single machine real-time performance by compressing the neighbourhood of each vertex using minhash signatures and facilitate rapid queries through Locality Sensitive Hashing. These techniques reduce query times from hours using industrial desktop machines operating on the full graph to milliseconds on standard laptops. Our method allows exploration of strongly associated regions (i.e. communities) of large graphs in real-time on a laptop. It has been deployed in software that is actively used by social network analysts and offers another channel for media owners to monetise their data, helping them to continue to provide free services that are valued by billions of people globally.

  • 4 authors
·
Jan 15, 2016

Characterising Open Source Co-opetition in Company-hosted Open Source Software Projects: The Cases of PyTorch, TensorFlow, and Transformers

Companies, including market rivals, have long collaborated on the development of open source software (OSS), resulting in a tangle of co-operation and competition known as "open source co-opetition". While prior work investigates open source co-opetition in OSS projects that are hosted by vendor-neutral foundations, we have a limited understanding thereof in OSS projects that are hosted and governed by one company. Given their prevalence, it is timely to investigate open source co-opetition in such contexts. Towards this end, we conduct a mixed-methods analysis of three company-hosted OSS projects in the artificial intelligence (AI) industry: Meta's PyTorch (prior to its donation to the Linux Foundation), Google's TensorFlow, and Hugging Face's Transformers. We contribute three key findings. First, while the projects exhibit similar code authorship patterns between host and external companies (80%/20% of commits), collaborations are structured differently (e.g., decentralised vs. hub-and-spoke networks). Second, host and external companies engage in strategic, non-strategic, and contractual collaborations, with varying incentives and collaboration practices. Some of the observed collaborations are specific to the AI industry (e.g., hardware-software optimizations or AI model integrations), while others are typical of the broader software industry (e.g., bug fixing or task outsourcing). Third, single-vendor governance creates a power imbalance that influences open source co-opetition practices and possibilities, from the host company's singular decision-making power (e.g., the risk of license change) to their community involvement strategy (e.g., from over-control to over-delegation). We conclude with recommendations for future research.

  • 6 authors
·
Oct 23, 2024

CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning

Advances in graph machine learning (ML) have been driven by applications in chemistry as graphs have remained the most expressive representations of molecules. While early graph ML methods focused primarily on small organic molecules, recently, the scope of graph ML has expanded to include inorganic materials. Modelling the periodicity and symmetry of inorganic crystalline materials poses unique challenges, which existing graph ML methods are unable to address. Moving to inorganic nanomaterials increases complexity as the scale of number of nodes within each graph can be broad (10 to 10^5). The bulk of existing graph ML focuses on characterising molecules and materials by predicting target properties with graphs as input. However, the most exciting applications of graph ML will be in their generative capabilities, which is currently not at par with other domains such as images or text. We invite the graph ML community to address these open challenges by presenting two new chemically-informed large-scale inorganic (CHILI) nanomaterials datasets: A medium-scale dataset (with overall >6M nodes, >49M edges) of mono-metallic oxide nanomaterials generated from 12 selected crystal types (CHILI-3K) and a large-scale dataset (with overall >183M nodes, >1.2B edges) of nanomaterials generated from experimentally determined crystal structures (CHILI-100K). We define 11 property prediction tasks and 6 structure prediction tasks, which are of special interest for nanomaterial research. We benchmark the performance of a wide array of baseline methods and use these benchmarking results to highlight areas which need future work. To the best of our knowledge, CHILI-3K and CHILI-100K are the first open-source nanomaterial datasets of this scale -- both on the individual graph level and of the dataset as a whole -- and the only nanomaterials datasets with high structural and elemental diversity.

  • 6 authors
·
Feb 20, 2024

REFUGE2 Challenge: A Treasure Trove for Multi-Dimension Analysis and Evaluation in Glaucoma Screening

With the rapid development of artificial intelligence (AI) in medical image processing, deep learning in color fundus photography (CFP) analysis is also evolving. Although there are some open-source, labeled datasets of CFPs in the ophthalmology community, large-scale datasets for screening only have labels of disease categories, and datasets with annotations of fundus structures are usually small in size. In addition, labeling standards are not uniform across datasets, and there is no clear information on the acquisition device. Here we release a multi-annotation, multi-quality, and multi-device color fundus image dataset for glaucoma analysis on an original challenge -- Retinal Fundus Glaucoma Challenge 2nd Edition (REFUGE2). The REFUGE2 dataset contains 2000 color fundus images with annotations of glaucoma classification, optic disc/cup segmentation, as well as fovea localization. Meanwhile, the REFUGE2 challenge sets three sub-tasks of automatic glaucoma diagnosis and fundus structure analysis and provides an online evaluation framework. Based on the characteristics of multi-device and multi-quality data, some methods with strong generalizations are provided in the challenge to make the predictions more robust. This shows that REFUGE2 brings attention to the characteristics of real-world multi-domain data, bridging the gap between scientific research and clinical application.

  • 28 authors
·
Feb 17, 2022

Reinforcement Learning on the Discrete Composition Channel of a Crystal Generator: Validated Gains and Reward Hacking

Inverse materials design is a long-standing goal of computational materials discovery. Generative models for crystalline materials are typically trained to match the distribution of a structure database, while nothing in their training objective points them at specific design goals such as targeted properties. We use group-relative policy optimization (GRPO) to align a generative model based on stochastic interpolants and discrete flow matching with general black-box reward functions through reinforcement learning. Atom types are generated by a discrete flow and the policy gradient of our generalization of GRPO directly acts on the likelihoods of the atom-type transitions, which differentiates our work from previous reinforcement-learning approaches for diffusion and flow-based generative models of crystalline materials. We introduce a reward function that raises the yield of metastable, unique and novel structures (mSUN) from 13.4% for the pretrained model to 45.5% for the reinforced model, as evaluated by a community benchmark. Our reward also improves the performance of a reinforcement learning framework for crystalline materials based on latent denoising diffusion models. At the same time, we find that directly reinforcing atom-type transition likelihoods enables reward exploitation that has to be prevented with explicit guards. The same analysis also exposes a gap in the community metric. Single-element structures in distinct packings are counted as metastable, unique and novel materials and inflate mSUN without yielding any new compounds. A stability claim is only as good as its reference hull. We report every result split by the number of reference phases behind it and argue that benchmarks should do the same.

  • 7 authors
·
Oct 1

The Moltbook Files: A Harmless Slopocalypse or Humanity's Last Experiment

Moltbook is a Reddit-like platform where OpenClaw agents post, comment, and vote at scale - a so far unprecedented incident that comes with serious safety concerns. With the aim of studying emergent behavior in populations, we release the Moltbook Files, a dataset of 232k posts and 2.2M comments covering the platform's first 12 days, processed through a pipeline to identify and remove Personally-Identifiable Information (PII). We analyze community structure, authorship, lexical properties, sentiment, topics, semantic geometry, and comment interaction. To understand how Moltbook data could affect the next generation of language models, we fine-tune Qwen2.5-14B-Instruct on Moltbook Files with three adaptation levels. Our PII pipeline reveals that agents post API keys, passwords, BIP39 seed phrases on Moltbook, a publicly indexed platform. The overall sentiment is mostly neutral and mildly positive (66.6% neutral, 19.5% positive) and shows a tendency for self-referential linking. We find that fine-tuning on Moltbook data reduces truthfulness from 0.366 to 0.187. However, a model fine-tuned on a size-matched Reddit dataset produces a comparable decrease. Moltbook thus seems to be more of a harmless slopocalypse. However, tail risks remain, including agent affordances, contamination of future crawls through self-links, and potential transfer of traits to the next generation of language models. More broadly, our findings highlight the importance of control baselines in emergent misalignment evaluations.

  • 6 authors
·
May 7

Piecewise-Velocity Model for Learning Continuous-time Dynamic Node Representations

Networks have become indispensable and ubiquitous structures in many fields to model the interactions among different entities, such as friendship in social networks or protein interactions in biological graphs. A major challenge is to understand the structure and dynamics of these systems. Although networks evolve through time, most existing graph representation learning methods target only static networks. Whereas approaches have been developed for the modeling of dynamic networks, there is a lack of efficient continuous time dynamic graph representation learning methods that can provide accurate network characterization and visualization in low dimensions while explicitly accounting for prominent network characteristics such as homophily and transitivity. In this paper, we propose the Piecewise-Velocity Model (PiVeM) for the representation of continuous-time dynamic networks. It learns dynamic embeddings in which the temporal evolution of nodes is approximated by piecewise linear interpolations based on a latent distance model with piecewise constant node-specific velocities. The model allows for analytically tractable expressions of the associated Poisson process likelihood with scalable inference invariant to the number of events. We further impose a scalable Kronecker structured Gaussian Process prior to the dynamics accounting for community structure, temporal smoothness, and disentangled (uncorrelated) latent embedding dimensions optimally learned to characterize the network dynamics. We show that PiVeM can successfully represent network structure and dynamics in ultra-low two-dimensional spaces. It outperforms relevant state-of-art methods in downstream tasks such as link prediction. In summary, PiVeM enables easily interpretable dynamic network visualizations and characterizations that can further improve our understanding of the intrinsic dynamics of time-evolving networks.

  • 3 authors
·
Dec 23, 2022

How Environment and Urbanization Shape Bird Diversity in Sri Lanka

This study presents a comprehensive analysis of bird diversity across Sri Lanka by integrating spatial, temporal, and environmental data. Bird observation records were combined with environmental variables, including weather conditions, air pollution, the Normalized Difference Vegetation Index (NDVI), land cover, elevation, and Artificial Light At Night (ALAN), and rigorously preprocessed to ensure data quality. Spatial analyses were conducted on multiple grid scales (2 km, 5 km, 10 km) to evaluate patterns in species richness while minimizing sampling bias through spatial thinning. Temporal trends were assessed using effort-corrected metrics including rarefied richness and occupancy rates to account for variations in observation effort over time. Environmental drivers of bird diversity were examined using multivariate statistical models, including Poisson Generalized Linear Models (GLMs) and correlation analyses, to identify key associations between ecological factors and species richness. Additionally, community structure, dominance patterns, and beta diversity were analyzed to understand variations in species composition across regions and time. The study found that land-cover type is a stronger predictor of bird diversity than individual continuous variables such as NDVI or temperature alone. Urbanization, measured by ALAN, exhibits nuanced scale-dependent effects, supporting high abundances of a few generalist species while reducing overall richness. The findings provide actionable insights into the patterns and drivers of avian diversity in Sri Lanka, offering a scalable and reproducible framework for biodiversity research and conservation planning.

  • 9 authors
·
Jun 30

Let There Be Claws: An Early Social Network Analysis of AI Agents on Moltbook

Within twelve days of launch, an AI-native social platform exhibits extreme attention concentration, hierarchical role separation, and one-way attention flow, consistent with the hypothesis that stratification in agent ecosystems can emerge rapidly rather than gradually. We analyse publicly observable traces from a 12-day window of Moltbook (28 January -- 8 February 2026), comprising 20,040 posts and 192,410 comments from 15,083 accounts across 759 submolts. We construct co-participation and directed-comment graphs and report reciprocity, community structure, and centrality, alongside descriptive content themes. Under a commenter--post-author tie definition, interaction is strongly asymmetric (reciprocity ~1%), and HITS centrality separates cleanly into hub and authority roles, consistent with broadcast-style attention rather than mutual exchange. Engagement is highly unequal: attention is far more concentrated than production (upvote Gini = 0.992 vs. posting Gini = 0.601), and early-arriving accounts accumulate substantially higher cumulative upvotes prior to exposure-time correction, suggesting rich-get-richer dynamics. Participation is brief and bursty (median observed lifespan 2.48 minutes; 54.8% of posts occur within six peak UTC hours). Embedding-based topic modelling identifies diverse thematic clusters, including technical discussion of memory and identity, onboarding messages, and formulaic token-minting content. These results provide an early structural baseline for large-scale agent--agent social interaction and suggest that familiar forms of hierarchy, amplification, and role differentiation can arise on compressed timescales in agent-facing platforms.

  • 5 authors
·
Feb 22

CP-Bench: Evaluating Large Language Models for Constraint Modelling

Combinatorial problems are present in a wide range of industries. Constraint Programming (CP) is a well-suited problem-solving paradigm, but its core process, namely constraint modelling, is a bottleneck for wider adoption. Aiming to alleviate this bottleneck, recent studies have explored using Large Language Models (LLMs) as modelling assistants, transforming combinatorial problem descriptions to executable constraint models, similar to coding assistants. However, the existing evaluation datasets for constraint modelling are often limited to small, homogeneous, or domain-specific instances, which do not capture the diversity of real-world scenarios. This work addresses this gap by introducing CP-Bench, a novel benchmark dataset that includes a diverse set of well-known combinatorial problem classes sourced from the CP community, structured explicitly for evaluating LLM-driven CP modelling. With this dataset, and given the variety of constraint modelling frameworks, we compare and evaluate the modelling capabilities of LLMs for three distinct constraint modelling systems, which vary in abstraction level and underlying syntax: the high-level MiniZinc language and Python-based CPMpy library, and the lower-level Python interface of the OR-Tools CP-SAT solver. In order to enhance the ability of LLMs to produce valid constraint models, we systematically evaluate the use of prompt-based and inference-time compute methods adapted from existing LLM-based code generation research. Our results underscore the modelling convenience provided by Python-based frameworks, as well as the effectiveness of documentation-rich system prompts, which, augmented with repeated sampling and self-verification, achieve further improvements, reaching up to 70\% accuracy on this new, highly challenging benchmark.

  • 3 authors
·
Jun 6, 2025

Simplicial Closure and higher-order link prediction

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

  • 5 authors
·
Feb 19, 2018

Biomazon: A Multimodal Dataset for 3D Forest Structure and Biomass Modeling in the Amazon Basin

Accurate, spatially explicit characterization of tropical forest structure is essential for carbon accounting and ecosystem monitoring, yet most ML pipelines predict canopy-top height proxies (e.g., RH95/RH98) or AGBD as separate scalar targets, rather than learning the forest vertical structure as an ordered profile. The community lacks a ML-ready multimodal benchmark for predicting the entire GEDI RH profile jointly with AGBD, or for evaluating methods that enforce physically consistent ordering across RH percentiles. We address this with Biomazon, a 20 m multimodal benchmark dataset over the Amazon Basin that pairs GEDI RH and AGBD targets with multi-sensor predictors (Sentinel-1/2, ALOS-2 PALSAR-2, Copernicus DEM, Dynamic World LULC, and AlphaEarth embeddings) under standardized spatial splits and evaluation protocols. Using a shared encoder-decoder with task-specific heads as a baseline framework, we conduct a comprehensive ablation study of (i) backbone/model scale, (ii) modality contributions, and (iii) the use of auxiliary embeddings under standalone and fusion settings, and we report both single-target and joint-target results to quantify tradeoffs under a unified training protocol. Finally, we contextualize baseline performance through regionally aligned comparisons against existing gridded products, including GEDI L4D RH10-RH98 and AGBD, at matching temporal scale. Biomazon, together with the accompanying protocols and baseline results, establishes a reference benchmark for future work on structurally consistent RH-profile prediction and structure-biomass modeling in tropical forests.

  • 7 authors
·
Jun 16

Structured access: an emerging paradigm for safe AI deployment

Structured access is an emerging paradigm for the safe deployment of artificial intelligence (AI). Instead of openly disseminating AI systems, developers facilitate controlled, arm's length interactions with their AI systems. The aim is to prevent dangerous AI capabilities from being widely accessible, whilst preserving access to AI capabilities that can be used safely. The developer must both restrict how the AI system can be used, and prevent the user from circumventing these restrictions through modification or reverse engineering of the AI system. Structured access is most effective when implemented through cloud-based AI services, rather than disseminating AI software that runs locally on users' hardware. Cloud-based interfaces provide the AI developer greater scope for controlling how the AI system is used, and for protecting against unauthorized modifications to the system's design. This chapter expands the discussion of "publication norms" in the AI community, which to date has focused on the question of how the informational content of AI research projects should be disseminated (e.g., code and models). Although this is an important question, there are limits to what can be achieved through the control of information flows. Structured access views AI software not only as information that can be shared but also as a tool with which users can have arm's length interactions. There are early examples of structured access being practiced by AI developers, but there is much room for further development, both in the functionality of cloud-based interfaces and in the wider institutional framework.

  • 1 authors
·
Jan 13, 2022

WeDesign: Generative AI-Facilitated Community Consultations for Urban Public Space Design

Community consultations are integral to urban planning processes intended to incorporate diverse stakeholder perspectives. However, limited resources, visual and spoken language barriers, and uneven power dynamics frequently constrain inclusive decision-making. This paper examines how generative text-to-image methods, specifically Stable Diffusion XL integrated into a custom platform (WeDesign), may support equitable consultations. A half-day workshop in Montreal involved five focus groups, each consisting of architects, urban designers, AI specialists, and residents from varied demographic groups. Additional data was gathered through semi-structured interviews with six urban planning professionals. Participants indicated that immediate visual outputs facilitated creativity and dialogue, yet noted issues in visualizing specific needs of marginalized groups, such as participants with reduced mobility, accurately depicting local architectural elements, and accommodating bilingual prompts. Participants recommended the development of an open-source platform incorporating in-painting tools, multilingual support, image voting functionalities, and preference indicators. The results indicate that generative AI can broaden participation and enable iterative interactions but requires structured facilitation approaches. The findings contribute to discussions on generative AI's role and limitations in participatory urban design.

  • 3 authors
·
Aug 13, 2025

HLE-Verified: A Systematic Verification and Structured Revision of Humanity's Last Exam

Humanity's Last Exam (HLE) has become a widely used benchmark for evaluating frontier large language models on challenging, multi-domain questions. However, community-led analyses have raised concerns that HLE contains a non-trivial number of noisy items, which can bias evaluation results and distort cross-model comparisons. To address this challenge, we introduce HLE-Verified, a verified and revised version of HLE with a transparent verification protocol and fine-grained error taxonomy. Our construction follows a two-stage validation-and-repair workflow resulting in a certified benchmark. In Stage I, each item undergoes binary validation of the problem and final answer through domain-expert review and model-based cross-checks, yielding 641 verified items. In Stage II, flawed but fixable items are revised under strict constraints preserving the original evaluation intent, through dual independent expert repairs, model-assisted auditing, and final adjudication, resulting in 1,170 revised-and-certified items. The remaining 689 items are released as a documented uncertain set with explicit uncertainty sources and expertise tags for future refinement. We evaluate seven state-of-the-art language models on HLE and HLE-Verified, observing an average absolute accuracy gain of 7--10 percentage points on HLE-Verified. The improvement is particularly pronounced on items where the original problem statement and/or reference answer is erroneous, with gains of 30--40 percentage points. Our analyses further reveal a strong association between model confidence and the presence of errors in the problem statement or reference answer, supporting the effectiveness of our revisions. Overall, HLE-Verified improves HLE-style evaluations by reducing annotation noise and enabling more faithful measurement of model capabilities. Data is available at: https://github.com/SKYLENAGE-AI/HLE-Verified

skylenage-ai SKYEVAL
·
Feb 14 3

The AI Community Building the Future? A Quantitative Analysis of Development Activity on Hugging Face Hub

Open source developers have emerged as key actors in the political economy of artificial intelligence (AI), with open model development being recognised as an alternative to closed-source AI development. However, we still have a limited understanding of collaborative practices in open source AI. This paper responds to this gap with a three-part quantitative analysis of development activity on the Hugging Face (HF) Hub, a popular platform for building, sharing, and demonstrating models. First, we find that various types of activity across 348,181 model, 65,761 dataset, and 156,642 space repositories exhibit right-skewed distributions. Activity is extremely imbalanced between repositories; for example, over 70% of models have 0 downloads, while 1% account for 99% of downloads. Second, we analyse a snapshot of the social network structure of collaboration on models, finding that the community has a core-periphery structure, with a core of prolific developers and a majority of isolate developers (89%). Upon removing isolates, collaboration is characterised by high reciprocity regardless of developers' network positions. Third, we examine model adoption through the lens of model usage in spaces, finding that a minority of models, developed by a handful of companies, are widely used on the HF Hub. Overall, we find that various types of activity on the HF Hub are characterised by Pareto distributions, congruent with prior observations about OSS development patterns on platforms like GitHub. We conclude with a discussion of the implications of the findings and recommendations for (open source) AI researchers, developers, and policymakers.

  • 3 authors
·
May 20, 2024 1

A Hybrid Cable-Driven Robot for Non-Destructive Leafy Plant Monitoring and Mass Estimation using Structure from Motion

We propose a novel hybrid cable-based robot with manipulator and camera for high-accuracy, medium-throughput plant monitoring in a vertical hydroponic farm and, as an example application, demonstrate non-destructive plant mass estimation. Plant monitoring with high temporal and spatial resolution is important to both farmers and researchers to detect anomalies and develop predictive models for plant growth. The availability of high-quality, off-the-shelf structure-from-motion (SfM) and photogrammetry packages has enabled a vibrant community of roboticists to apply computer vision for non-destructive plant monitoring. While existing approaches tend to focus on either high-throughput (e.g. satellite, unmanned aerial vehicle (UAV), vehicle-mounted, conveyor-belt imagery) or high-accuracy/robustness to occlusions (e.g. turn-table scanner or robot arm), we propose a middle-ground that achieves high accuracy with a medium-throughput, highly automated robot. Our design pairs the workspace scalability of a cable-driven parallel robot (CDPR) with the dexterity of a 4 degree-of-freedom (DoF) robot arm to autonomously image many plants from a variety of viewpoints. We describe our robot design and demonstrate it experimentally by collecting daily photographs of 54 plants from 64 viewpoints each. We show that our approach can produce scientifically useful measurements, operate fully autonomously after initial calibration, and produce better reconstructions and plant property estimates than those of over-canopy methods (e.g. UAV). As example applications, we show that our system can successfully estimate plant mass with a Mean Absolute Error (MAE) of 0.586g and, when used to perform hypothesis testing on the relationship between mass and age, produces p-values comparable to ground-truth data (p=0.0020 and p=0.0016, respectively).

  • 5 authors
·
Sep 18, 2022

FreeStyle: Free Control of Style-Content Dual-Reference Generation from Community LoRA Mining

Style-content dual-reference generation aims to synthesize an image that preserves the structure and semantics of a content reference while adopting the style of a separate style reference.Despite recent progress, this setting remains challenging because models must balance content fidelity, style alignment, and instruction following avoiding semantic leakage from the style reference.A key bottleneck is the lack of large-scale triplet data with clean content-style separation and broad long-tail style coverage.In this work, we propose FreeStyle, a scalable dual-reference generation framework based on community LoRA mining.We treat community LoRAs as compositional anchors for style and content, and design a rigorous generation and filtering pipeline to construct large-scale Style-Reference and Content-Reference triplets across multiple base models.To address content leakage, we adopt a two-stage curriculum with stage-specific disentanglement mechanisms: an attention-level enrichment constraint that suppresses style-reference leakage in the style-transfer stage, and a frequency-aware RoPE modulation strategy that targets positional-correspondence-based leakage in the harder dual-reference stage.We also introduce a benchmark covering both style-reference and dual-reference generation, with evaluations on style similarity, content preservation, aesthetics, instruction following, and leakage rejection. The benchmark incorporates a style-invariant Content Alignment Score (CAS) and introduces a calibrated VLM-based Rejection Score for evaluating generation reliability and leakage suppression.Extensive experiments show that our model achieves a strong balance among style alignment, content preservation, and leakage suppression.

NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current progress is severely impeded by the reliance on synthetic datasets, which introduces significant domain shifts when applied to real-world experimental spectra. Furthermore, the lack of standardized evaluation protocols and rigorous data splitting strategies frequently leads to unfair comparisons and data leakage. To address these challenges, we introduce NMRGym, the largest and most comprehensive standardized dataset and benchmark derived from high-quality experimental NMR data to date. Comprising 269,999 unique molecules paired with high-fidelity ^1H and ^{13}C spectra, NMRGym bridges the critical gap between synthetic approximations and real-world diversity. We implement a strict quality control pipeline and unify data formats to ensure fair comparison. To strictly prevent data leakage, we enforce a scaffold-based split. Additionally, we provide fine-grained peak-atom level annotations to support future usage. Leveraging this resource, we establish a comprehensive evaluation suite covering diverse downstream tasks, including structure elucidation, functional group prediction from NMR, toxicity prediction from NMR, and spectral simulation, benchmarking representative state-of-the-art methodologies. Finally, we release an open-source leadboard with an automated leaderboard to foster community collaboration and standardize future research. The dataset, benchmark and leaderboard are publicly available at blue{https://AIMS-Lab-HKUSTGZ.github.io/NMRGym/}.

  • 8 authors
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Jan 22

Context Matters: Pushing the Boundaries of Open-Ended Answer Generation with Graph-Structured Knowledge Context

In the continuously advancing AI landscape, crafting context-rich and meaningful responses via Large Language Models (LLMs) is essential. Researchers are becoming more aware of the challenges that LLMs with fewer parameters encounter when trying to provide suitable answers to open-ended questions. To address these hurdles, the integration of cutting-edge strategies, augmentation of rich external domain knowledge to LLMs, offers significant improvements. This paper introduces a novel framework that combines graph-driven context retrieval in conjunction to knowledge graphs based enhancement, honing the proficiency of LLMs, especially in domain specific community question answering platforms like AskUbuntu, Unix, and ServerFault. We conduct experiments on various LLMs with different parameter sizes to evaluate their ability to ground knowledge and determine factual accuracy in answers to open-ended questions. Our methodology GraphContextGen consistently outperforms dominant text-based retrieval systems, demonstrating its robustness and adaptability to a larger number of use cases. This advancement highlights the importance of pairing context rich data retrieval with LLMs, offering a renewed approach to knowledge sourcing and generation in AI systems. We also show that, due to rich contextual data retrieval, the crucial entities, along with the generated answer, remain factually coherent with the gold answer.

  • 6 authors
·
Jan 23, 2024

The Harvard USPTO Patent Dataset: A Large-Scale, Well-Structured, and Multi-Purpose Corpus of Patent Applications

Innovation is a major driver of economic and social development, and information about many kinds of innovation is embedded in semi-structured data from patents and patent applications. Although the impact and novelty of innovations expressed in patent data are difficult to measure through traditional means, ML offers a promising set of techniques for evaluating novelty, summarizing contributions, and embedding semantics. In this paper, we introduce the Harvard USPTO Patent Dataset (HUPD), a large-scale, well-structured, and multi-purpose corpus of English-language patent applications filed to the United States Patent and Trademark Office (USPTO) between 2004 and 2018. With more than 4.5 million patent documents, HUPD is two to three times larger than comparable corpora. Unlike previously proposed patent datasets in NLP, HUPD contains the inventor-submitted versions of patent applications--not the final versions of granted patents--thereby allowing us to study patentability at the time of filing using NLP methods for the first time. It is also novel in its inclusion of rich structured metadata alongside the text of patent filings: By providing each application's metadata along with all of its text fields, the dataset enables researchers to perform new sets of NLP tasks that leverage variation in structured covariates. As a case study on the types of research HUPD makes possible, we introduce a new task to the NLP community--namely, binary classification of patent decisions. We additionally show the structured metadata provided in the dataset enables us to conduct explicit studies of concept shifts for this task. Finally, we demonstrate how HUPD can be used for three additional tasks: multi-class classification of patent subject areas, language modeling, and summarization.

  • 5 authors
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Jul 8, 2022

Modular versus Hierarchical: A Structural Signature of Topic Popularity in Mathematical Research

Mathematical researchers, especially those in early-career positions, face critical decisions about topic specialization with limited information about the collaborative environments of different research areas. The aim of this paper is to study how the popularity of a research topic is associated with the structure of that topic's collaboration network, as observed by a suite of measures capturing organizational structure at several scales. We apply these measures to 1,938 algorithmically discovered topics across 121,391 papers sourced from arXiv metadata during the period 2020--2025. Our analysis, which controls for the confounding effects of network size, reveals a structural dichotomy--we find that popular topics organize into modular "schools of thought," while niche topics maintain hierarchical core-periphery structures centered around established experts. This divide is not an artifact of scale, but represents a size-independent structural pattern correlated with popularity. We also document a "constraint reversal": after controlling for size, researchers in popular fields face greater structural constraints on collaboration opportunities, contrary to conventional expectations. Our findings suggest that topic selection is an implicit choice between two fundamentally different collaborative environments, each with distinct implications for a researcher's career. To make these structural patterns transparent to the research community, we developed the Math Research Compass (https://mathresearchcompass.com), an interactive platform providing data on topic popularity and collaboration patterns across mathematical topics.

  • 1 authors
·
Jun 28, 2025

OpenAl4S: Code as Action, Science as Sessions

AI co-scientists could accelerate computational research, but over a long-running study the workflow also has to stay inspectable, resumable and reproducible, which requires persistent computational state and provenance. Here we present OpenAI4S, an open-source scientific research agent built around the principle of Code as Action, Science as Sessions. OpenAI4S combines a persistent computing runtime with research-session management: orchestration is handled through structured tool calls, while scientific actions are represented as complete code cells executed in persistent Python and R kernels. An append-only Action Ledger, per-cell execution records, versioned artifacts, environment records, and workspace checkpoints preserve how results were produced and support session recovery, branching, and extension. Configurable sandboxing, permission controls, and code and trajectory screening provide complementary safeguards. We evaluate OpenAI4S on 36 research scenarios spanning retrosynthesis, molecular dynamics, protein binder design, protein mutation, catalyst screening, and mineral spectroscopy, measuring scientific task accuracy, workflow completeness, and reproducibility of the resulting repositories. OpenAI4S achieves an overall score of 7.83, compared with 5.7--6.4 for a general-purpose coding harness evaluated with three frontier models, with the largest gains on long-horizon and computation-intensive workflows. These results suggest that integrating persistent execution with session-level provenance can improve the reliability of AI-assisted scientific workflows. Environment specification and full rerunnability remain weak for every evaluated system, ours included, so reproducibility is still an open problem for scientific agents. The system is available under the MIT license at https://github.com/PKU-YuanGroup/OpenAI4S{github.com/PKU-YuanGroup/OpenAI4S}.

  • 18 authors
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Sep 13

From Perception to Cognition: A Survey of Vision-Language Interactive Reasoning in Multimodal Large Language Models

Multimodal Large Language Models (MLLMs) strive to achieve a profound, human-like understanding of and interaction with the physical world, but often exhibit a shallow and incoherent integration when acquiring information (Perception) and conducting reasoning (Cognition). This disconnect leads to a spectrum of reasoning failures, with hallucination being the most prominent. Collectively, these issues expose a fundamental challenge: the ability to process pixels does not yet confer the ability to construct a coherent, credible internal world model. To systematically dissect and address this challenge, this survey introduces a novel and unified analytical framework: ``From Perception to Cognition." We deconstruct the complex process of vision-language interactive understanding into two interdependent layers: Perception, the foundational ability to accurately extract visual information and achieve fine-grained alignment with textual instructions; and Cognition, the higher-order capability for proactive, multi-step, goal-oriented reasoning built upon this perceptual foundation, the core of which is the formation of a dynamic observe-think-verify reasoning loop. Guided by this framework, this paper systematically analyzes the key bottlenecks of current MLLMs at both layers. It surveys the landscape of cutting-edge methods designed to address these challenges, spanning from techniques that enhance low-level visual representations to those that improve high-level reasoning paradigms. Furthermore, we review critical benchmarks and delineate future research directions. This survey aims to provide the research community with a clear, structured perspective for understanding the intrinsic limitations of current MLLMs and to illuminate the path toward building next-generation models capable of deep reasoning and a genuine understanding of the world.

  • 22 authors
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Sep 29, 2025

Plug-and-Play Traffic Element Awareness for End-to-End Autonomous Driving

Traffic elements such as traffic lights and road signs play a fundamental role in human driving decisions and should naturally influence end-to-end driving performance. However, existing end-to-end driving research predominantly focuses on dynamic road participants (e.g., vehicles and pedestrians), while the role of traffic elements remains largely unexplored. The community still lacks a systematic study quantifying their impact, largely because public datasets rarely provide structured traffic-element annotations and modern driving systems vary widely in architecture and training paradigm. In this work, we present the first systematic investigation of traffic element awareness for end-to-end autonomous driving. We construct a unified research infrastructure by augmenting multiple public driving datasets with comprehensive traffic-element annotations. To support diverse model families, we adopt a minimal and universal integration design that incorporates traffic-element signals into existing pipelines in a plug-and-play manner with negligible architectural modification. We evaluate this design across modern paradigms, including perception-prediction-planning pipelines, vision-language-action models (VLA), regression-based planners, diffusion-based policies, and trajectory-scoring frameworks, on nuScenes, NAVSIM-v1, NAVSIM-v2, and Bench2Drive. Across all paradigms and datasets, this simple integration consistently improves driving performance, demonstrating that traffic element awareness provides a robust and generalizable signal for end-to-end driving systems. Notably, on the challenging NAVSIM-v2 benchmark, our approach significantly improves state-of-the-art architectures and data pipelines, establishing a new state of the art.

  • 11 authors
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Aug 17

Almieyar: A Culturally Grounded Benchmark for Multi-Dialect Arabic Speech Recognition

Arabic speech technology has largely focused on Modern Standard Arabic, leaving the living dialects spoken by hundreds of millions under-served. We introduce ALMIEYAR, a culturally grounded ASR benchmark covering 17 Arabic dialects across six families, built entirely from newly recorded speech unseen by existing models. Dialect-community coordinators selected culturally relevant images across 10 topics, and native speakers described them through five structured scenarios, yielding approximately 50 minutes per dialect (13.7 hours total). We benchmark 12 state-of-the-art ASR systems zero-shot, including GPT-4o-transcribe, Voxtral-Mini-4B, Fanar-STT-LF, Whisper, SeamlessM4T-v2, and wav2vec2-based models. GPT-4o-transcribe achieves the lowest overall WER at 35.0%, followed by Voxtral-Mini-4B, Fanar-STT-LF, and Whisper-Large-v3 at 41.1%, 45.9%, and 49.5%, respectively, indicating substantial remaining errors across Arabic dialect communities. Performance varies considerably across dialect groups, with no model performing uniformly best across all groups. WER alone also obscures dialectal ASR behaviour: wav2vec2-based models show large WER/CER gaps, where character-level agreement remains much higher than word-level accuracy, motivating joint WER/CER reporting. ALMIEYAR provides a unified benchmark for culturally grounded Arabic ASR evaluation, including the first published benchmark for Ahwazi Arabic.

  • 40 authors
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Sep 27

One Scene, Two Depths: Probing Geometric Ambiguity in Monocular Foundation Models

A faithful 3D world representation should account for layered geometry, where a single camera ray may contain multiple visible and geometrically valid surfaces. Monocular depth estimation, however, reduces this structure to one scalar depth per pixel. Transparent scenes make this ambiguity measurable: the same ray can pass through foreground glass and observe the background, turning the supervised target into a convention of annotation, data, and training rather than a scene-intrinsic truth. A learned predictor exposes this convention as its depth-layer preference. We introduce MultiDepth-3k (MD-3k), a sparse two-layer ordinal benchmark for measuring depth-layer preference and multi-layer spatial relationship accuracy (ML-SRA). On MD-3k, leading depth foundation models exhibit diverse layer preferences under standard RGB input, showing that the same layered geometry can be resolved differently across models. We further find that Laplacian Visual Prompting (LVP), a training-free spectral input transformation, can substantially change the reported layer for certain frozen models. The strongest RGB/LVP pair, DAv2-L, reaches 75.5% ML-SRA. These results suggest that depth foundation models may express complementary geometric hypotheses that standard RGB inference leaves unexpressed. We invite the community to rethink depth supervision and evaluation through an ambiguity-aware lens, where multiple valid 3D interpretations are treated as geometric structure to be measured, preserved, and expressed.

Chest ImaGenome Dataset for Clinical Reasoning

Despite the progress in automatic detection of radiologic findings from chest X-ray (CXR) images in recent years, a quantitative evaluation of the explainability of these models is hampered by the lack of locally labeled datasets for different findings. With the exception of a few expert-labeled small-scale datasets for specific findings, such as pneumonia and pneumothorax, most of the CXR deep learning models to date are trained on global "weak" labels extracted from text reports, or trained via a joint image and unstructured text learning strategy. Inspired by the Visual Genome effort in the computer vision community, we constructed the first Chest ImaGenome dataset with a scene graph data structure to describe 242,072 images. Local annotations are automatically produced using a joint rule-based natural language processing (NLP) and atlas-based bounding box detection pipeline. Through a radiologist constructed CXR ontology, the annotations for each CXR are connected as an anatomy-centered scene graph, useful for image-level reasoning and multimodal fusion applications. Overall, we provide: i) 1,256 combinations of relation annotations between 29 CXR anatomical locations (objects with bounding box coordinates) and their attributes, structured as a scene graph per image, ii) over 670,000 localized comparison relations (for improved, worsened, or no change) between the anatomical locations across sequential exams, as well as ii) a manually annotated gold standard scene graph dataset from 500 unique patients.

  • 12 authors
·
Jul 31, 2021

FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction

Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding ligands concurrently or have been rigorously benchmarked on pharmacologically relevant drug targets, hindering their widespread adoption in drug discovery efforts. In this work, we propose FlowDock, the first deep geometric generative model based on conditional flow matching that learns to directly map unbound (apo) structures to their bound (holo) counterparts for an arbitrary number of binding ligands. Furthermore, FlowDock provides predicted structural confidence scores and binding affinity values with each of its generated protein-ligand complex structures, enabling fast virtual screening of new (multi-ligand) drug targets. For the well-known PoseBusters Benchmark dataset, FlowDock outperforms single-sequence AlphaFold 3 with a 51% blind docking success rate using unbound (apo) protein input structures and without any information derived from multiple sequence alignments, and for the challenging new DockGen-E dataset, FlowDock outperforms single-sequence AlphaFold 3 and matches single-sequence Chai-1 for binding pocket generalization. Additionally, in the ligand category of the 16th community-wide Critical Assessment of Techniques for Structure Prediction (CASP16), FlowDock ranked among the top-5 methods for pharmacological binding affinity estimation across 140 protein-ligand complexes, demonstrating the efficacy of its learned representations in virtual screening. Source code, data, and pre-trained models are available at https://github.com/BioinfoMachineLearning/FlowDock.

  • 2 authors
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Dec 14, 2024

Autonomous Agents Coordinating Distributed Discovery Through Emergent Artifact Exchange

We present ScienceClaw + Infinite, a framework for autonomous scientific investigation in which independent agents conduct research without central coordination, and any contributor can deploy new agents into a shared ecosystem. The system is built around three components: an extensible registry of over 300 interoperable scientific skills, an artifact layer that preserves full computational lineage as a directed acyclic graph (DAG), and a structured platform for agent-based scientific discourse with provenance-aware governance. Agents select and chain tools based on their scientific profiles, produce immutable artifacts with typed metadata and parent lineage, and broadcast unsatisfied information needs to a shared global index. The ArtifactReactor enables plannerless coordination: peer agents discover and fulfill open needs through pressure-based scoring, while schema-overlap matching triggers multi-parent synthesis across independent analyses. An autonomous mutation layer actively prunes the expanding artifact DAG to resolve conflicting or redundant workflows, while persistent memory allows agents to continuously build upon complex epistemic states across multiple cycles. Infinite converts these outputs into auditable scientific records through structured posts, provenance views, and machine-readable discourse relations, with community feedback steering subsequent investigation cycles. Across four autonomous investigations, peptide design for the somatostatin receptor SSTR2, lightweight impact-resistant ceramic screening, cross-domain resonance bridging biology, materials, and music, and formal analogy construction between urban morphology and grain-boundary evolution, the framework demonstrates heterogeneous tool chaining, emergent convergence among independently operating agents, and traceable reasoning from raw computation to published finding.

MCP Server Architecture Patterns for LLM-Integrated Applications

The Model Context Protocol (MCP), introduced by Anthropic in November 2024, defines a standardized interface for connecting large language models (LLMs) to external tools, data sources, and services. Within months of release, hundreds of community-built MCP servers appeared on GitHub, but no software-maintenance literature has yet described how the ecosystem is being structured in production. This industry experience paper catalogues five recurring MCP server architectural patterns observed across an enumerated corpus of fifteen independently developed servers (five production servers from the ANSYR voice AI platform plus ten public servers from the official MCP registry): Resource Gateway, Tool Orchestrator, Stateful Session Server, Proxy Aggregator, and Domain-Specific Adapter. Each pattern is described in the structured form of Gamma et al.: context, problem, solution, and consequences. We also document four anti-patterns and a set of cross-cutting concerns around authentication, versioning, and observability. The quantitative evaluation contributes three measurements: inter-rater reliability of the taxonomy across two independent LLM raters on 54 held-out servers (Cohen's kappa = 0.76), which also localizes three pattern-boundary ambiguities; transport overhead measured end-to-end on loopback and modeled for cross-host paths; and a tool-count study showing tool-selection accuracy drops below 90% between 10 and 15 tools per context for Claude Haiku 4.5 and between 20 and 30 tools for Sonnet 4. Code, corpus, and prompts are released as a replication package.

  • 2 authors
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Jun 28

DocGenome: An Open Large-scale Scientific Document Benchmark for Training and Testing Multi-modal Large Language Models

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.

  • 23 authors
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Jun 17, 2024

Agentic Software Engineering: Foundational Pillars and a Research Roadmap

Agentic Software Engineering (SE 3.0) represents a new era where intelligent agents are tasked not with simple code generation, but with achieving complex, goal-oriented SE objectives. To harness these new capabilities while ensuring trustworthiness, we must recognize a fundamental duality within the SE field in the Agentic SE era, comprising two symbiotic modalities: SE for Humans and SE for Agents. This duality demands a radical reimagining of the foundational pillars of SE (actors, processes, tools, and artifacts) which manifest differently across each modality. We propose two purpose-built workbenches to support this vision. The Agent Command Environment (ACE) serves as a command center where humans orchestrate and mentor agent teams, handling outputs such as Merge-Readiness Packs (MRPs) and Consultation Request Packs (CRPs). The Agent Execution Environment (AEE) is a digital workspace where agents perform tasks while invoking human expertise when facing ambiguity or complex trade-offs. This bi-directional partnership, which supports agent-initiated human callbacks and handovers, gives rise to new, structured engineering activities (i.e., processes) that redefine human-AI collaboration, elevating the practice from agentic coding to true agentic software engineering. This paper presents the Structured Agentic Software Engineering (SASE) vision, outlining several of the foundational pillars for the future of SE. The paper culminates in a research roadmap that identifies a few key challenges and opportunities while briefly discussing the resulting impact of this future on SE education. Our goal is not to offer a definitive solution, but to provide a conceptual scaffold with structured vocabulary to catalyze a community-wide dialogue, pushing the SE community to think beyond its classic, human-centric tenets toward a disciplined, scalable, and trustworthy agentic future.

  • 7 authors
·
Sep 7, 2025 2

AI Agent for Reverse-Engineering Legacy Finite-Difference Code and Translating to Devito

To facilitate the transformation of legacy finite difference implementations into the Devito environment, this study develops an integrated AI agent framework. Retrieval-Augmented Generation (RAG) and open-source Large Language Models are combined through multi-stage iterative workflows in the system's hybrid LangGraph architecture. The agent constructs an extensive Devito knowledge graph through document parsing, structure-aware segmentation, extraction of entity relationships, and Leiden-based community detection. GraphRAG optimisation enhances query performance across semantic communities that include seismic wave simulation, computational fluid dynamics, and performance tuning libraries. A reverse engineering component derives three-level query strategies for RAG retrieval through static analysis of Fortran source code. To deliver precise contextual information for language model guidance, the multi-stage retrieval pipeline performs parallel searching, concept expansion, community-scale retrieval, and semantic similarity analysis. Code synthesis is governed by Pydantic-based constraints to guarantee structured outputs and reliability. A comprehensive validation framework integrates conventional static analysis with the G-Eval approach, covering execution correctness, structural soundness, mathematical consistency, and API compliance. The overall agent workflow is implemented on the LangGraph framework and adopts concurrent processing to support quality-based iterative refinement and state-aware dynamic routing. The principal contribution lies in the incorporation of feedback mechanisms motivated by reinforcement learning, enabling a transition from static code translation toward dynamic and adaptive analytical behavior.

  • 2 authors
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Jan 25

MemeReaCon: Probing Contextual Meme Understanding in Large Vision-Language Models

Memes have emerged as a popular form of multimodal online communication, where their interpretation heavily depends on the specific context in which they appear. Current approaches predominantly focus on isolated meme analysis, either for harmful content detection or standalone interpretation, overlooking a fundamental challenge: the same meme can express different intents depending on its conversational context. This oversight creates an evaluation gap: although humans intuitively recognize how context shapes meme interpretation, Large Vision Language Models (LVLMs) can hardly understand context-dependent meme intent. To address this critical limitation, we introduce MemeReaCon, a novel benchmark specifically designed to evaluate how LVLMs understand memes in their original context. We collected memes from five different Reddit communities, keeping each meme's image, the post text, and user comments together. We carefully labeled how the text and meme work together, what the poster intended, how the meme is structured, and how the community responded. Our tests with leading LVLMs show a clear weakness: models either fail to interpret critical information in the contexts, or overly focus on visual details while overlooking communicative purpose. MemeReaCon thus serves both as a diagnostic tool exposing current limitations and as a challenging benchmark to drive development toward more sophisticated LVLMs of the context-aware understanding.

  • 13 authors
·
May 22, 2025

Do Protein Transformers Have Biological Intelligence?

Deep neural networks, particularly Transformers, have been widely adopted for predicting the functional properties of proteins. In this work, we focus on exploring whether Protein Transformers can capture biological intelligence among protein sequences. To achieve our goal, we first introduce a protein function dataset, namely Protein-FN, providing over 9000 protein data with meaningful labels. Second, we devise a new Transformer architecture, namely Sequence Protein Transformers (SPT), for computationally efficient protein function predictions. Third, we develop a novel Explainable Artificial Intelligence (XAI) technique called Sequence Score, which can efficiently interpret the decision-making processes of protein models, thereby overcoming the difficulty of deciphering biological intelligence bided in Protein Transformers. Remarkably, even our smallest SPT-Tiny model, which contains only 5.4M parameters, demonstrates impressive predictive accuracy, achieving 94.3% on the Antibiotic Resistance (AR) dataset and 99.6% on the Protein-FN dataset, all accomplished by training from scratch. Besides, our Sequence Score technique helps reveal that our SPT models can discover several meaningful patterns underlying the sequence structures of protein data, with these patterns aligning closely with the domain knowledge in the biology community. We have officially released our Protein-FN dataset on Hugging Face Datasets https://huggingface.co/datasets/Protein-FN/Protein-FN. Our code is available at https://github.com/fudong03/BioIntelligence.

  • 8 authors
·
Jun 6, 2025

A game-theoretic analysis of networked system control for common-pool resource management using multi-agent reinforcement learning

Multi-agent reinforcement learning has recently shown great promise as an approach to networked system control. Arguably, one of the most difficult and important tasks for which large scale networked system control is applicable is common-pool resource management. Crucial common-pool resources include arable land, fresh water, wetlands, wildlife, fish stock, forests and the atmosphere, of which proper management is related to some of society's greatest challenges such as food security, inequality and climate change. Here we take inspiration from a recent research program investigating the game-theoretic incentives of humans in social dilemma situations such as the well-known tragedy of the commons. However, instead of focusing on biologically evolved human-like agents, our concern is rather to better understand the learning and operating behaviour of engineered networked systems comprising general-purpose reinforcement learning agents, subject only to nonbiological constraints such as memory, computation and communication bandwidth. Harnessing tools from empirical game-theoretic analysis, we analyse the differences in resulting solution concepts that stem from employing different information structures in the design of networked multi-agent systems. These information structures pertain to the type of information shared between agents as well as the employed communication protocol and network topology. Our analysis contributes new insights into the consequences associated with certain design choices and provides an additional dimension of comparison between systems beyond efficiency, robustness, scalability and mean control performance.

  • 9 authors
·
Oct 15, 2020

Project Imaging-X: A Survey of 1000+ Open-Access Medical Imaging Datasets for Foundation Model Development

Foundation models have demonstrated remarkable success across diverse domains and tasks, primarily due to the thrive of large-scale, diverse, and high-quality datasets. However, in the field of medical imaging, the curation and assembling of such medical datasets are highly challenging due to the reliance on clinical expertise and strict ethical and privacy constraints, resulting in a scarcity of large-scale unified medical datasets and hindering the development of powerful medical foundation models. In this work, we present the largest survey to date of medical image datasets, covering over 1,000 open-access datasets with a systematic catalog of their modalities, tasks, anatomies, annotations, limitations, and potential for integration. Our analysis exposes a landscape that is modest in scale, fragmented across narrowly scoped tasks, and unevenly distributed across organs and modalities, which in turn limits the utility of existing medical image datasets for developing versatile and robust medical foundation models. To turn fragmentation into scale, we propose a metadata-driven fusion paradigm (MDFP) that integrates public datasets with shared modalities or tasks, thereby transforming multiple small data silos into larger, more coherent resources. Building on MDFP, we release an interactive discovery portal that enables end-to-end, automated medical image dataset integration, and compile all surveyed datasets into a unified, structured table that clearly summarizes their key characteristics and provides reference links, offering the community an accessible and comprehensive repository. By charting the current terrain and offering a principled path to dataset consolidation, our survey provides a practical roadmap for scaling medical imaging corpora, supporting faster data discovery, more principled dataset creation, and more capable medical foundation models.

Accelerating Scientific Discovery with Generative Knowledge Extraction, Graph-Based Representation, and Multimodal Intelligent Graph Reasoning

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

  • 1 authors
·
Mar 18, 2024

Semantic Level of Detail for Knowledge Graphs: Discovering Abstraction Boundaries via Spectral Heat Diffusion

Graph-structured knowledge systems -- from knowledge graphs to GraphRAG pipelines -- organize information into hierarchical communities, yet lack a principled mechanism for continuous resolution control: where do the qualitative boundaries between abstraction levels lie, and how should an agent navigate them? Current approaches rely on discrete community detection with manually tuned resolution parameters (e.g., Leiden γ), offering no continuous zoom and no formal guarantees. We introduce Semantic Level of Detail (SLoD), a framework that addresses both problems by defining a continuous zoom operator via heat kernel diffusion on a graph Laplacian whose kNN structure is induced by a Poincare-ball embedding. We prove hierarchical coherence in the tree limit (exact tree with Sarkar embedding), with bounded approximation error, and demonstrate consistent boundary-detection behaviour on noisy hierarchies; spectral gaps in the graph Laplacian then induce emergent scale boundaries -- scales where the representation undergoes qualitative transitions -- detectable without manual resolution tuning. On synthetic hierarchies (HSBM, 1024 nodes), spectral clustering at the BoundaryScan-detected scale recovers planted levels, with macro ARI saturating at 1.00 in the high-SNR regime (50-seed median) and meso ARI reaching 0.89 [0.86, 0.92] at r=200. On the full WordNet noun hierarchy (82K synsets), using 100 stratified leaf queries, detected boundaries align with true taxonomic depth (τ= 0.79), demonstrating meaningful abstraction-level discovery in real-world knowledge graphs without resolution-parameter tuning. The composite weights, MAD threshold, and kNN-parameter rule (k = max(10, min(lfloorNrfloor, 50))) use defaults that transferred unchanged between HSBM and WordNet; their behaviour on graphs with implicit or qualitatively different hierarchical structure is open.

  • 1 authors
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Apr 30

Graphlets correct for the topological information missed by random walks

Random walks are widely used for mining networks due to the computational efficiency of computing them. For instance, graph representation learning learns a d-dimensional embedding space, so that the nodes that tend to co-occur on random walks (a proxy of being in the same network neighborhood) are close in the embedding space. Specific local network topology (i.e., structure) influences the co-occurrence of nodes on random walks, so random walks of limited length capture only partial topological information, hence diminishing the performance of downstream methods. We explicitly capture all topological neighborhood information and improve performance by introducing orbit adjacencies that quantify the adjacencies of two nodes as co-occurring on a given pair of graphlet orbits, which are symmetric positions on graphlets (small, connected, non-isomorphic, induced subgraphs of a large network). Importantly, we mathematically prove that random walks on up to k nodes capture only a subset of all the possible orbit adjacencies for up to k-node graphlets. Furthermore, we enable orbit adjacency-based analysis of networks by developing an efficient GRaphlet-orbit ADjacency COunter (GRADCO), which exhaustively computes all 28 orbit adjacency matrices for up to four-node graphlets. Note that four-node graphlets suffice, because real networks are usually small-world. In large networks on around 20,000 nodes, GRADCOcomputesthe28matricesinminutes. Onsixrealnetworksfromvarious domains, we compare the performance of node-label predictors obtained by using the network embeddings based on our orbit adjacencies to those based on random walks. We find that orbit adjacencies, which include those unseen by random walks, outperform random walk-based adjacencies, demonstrating the importance of the inclusion of the topological neighborhood information that is unseen by random walks.

  • 3 authors
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May 23, 2024

Persistent homology of the cosmic web. I: Hierarchical topology in ΛCDM cosmologies

Using a set of LambdaCDM simulations of cosmic structure formation, we study the evolving connectivity and changing topological structure of the cosmic web using state-of-the-art tools of multiscale topological data analysis (TDA). We follow the development of the cosmic web topology in terms of the evolution of Betti number curves and feature persistence diagrams of the three (topological) classes of structural features: matter concentrations, filaments and tunnels, and voids. The Betti curves specify the prominence of features as a function of density level, and their evolution with cosmic epoch reflects the changing network connections between these structural features. The persistence diagrams quantify the longevity and stability of topological features. In this study we establish, for the first time, the link between persistence diagrams, the features they show, and the gravitationally driven cosmic structure formation process. By following the diagrams' development over cosmic time, the link between the multiscale topology of the cosmic web and the hierarchical buildup of cosmic structure is established. The sharp apexes in the diagrams are intimately related to key transitions in the structure formation process. The apex in the matter concentration diagrams coincides with the density level at which, typically, they detach from the Hubble expansion and begin to collapse. At that level many individual islands merge to form the network of the cosmic web and a large number of filaments and tunnels emerge to establish its connecting bridges. The location trends of the apex possess a self-similar character that can be related to the cosmic web's hierarchical buildup. We find that persistence diagrams provide a significantly higher and more profound level of information on the structure formation process than more global summary statistics like Euler characteristic or Betti numbers.

  • 8 authors
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Nov 25, 2020

A Survey on Machine Learning Solutions for Graph Pattern Extraction

A subgraph is constructed by using a subset of vertices and edges of a given graph. There exist many graph properties that are hereditary for subgraphs. Hence, researchers from different communities have paid a great deal of attention in studying numerous subgraph problems, on top of the ordinary graph problems. Many algorithms are proposed in studying subgraph problems, where one common approach is by extracting the patterns and structures of a given graph. Due to the complex structures of certain types of graphs and to improve overall performances of the existing frameworks, machine learning techniques have recently been employed in dealing with various subgraph problems. In this article, we present a comprehensive review on five well known subgraph problems that have been tackled by using machine learning methods. They are subgraph isomorphism (both counting and matching), maximum common subgraph, community detection and community search problems. We provide an outline of each proposed method, and examine its designs and performances. We also explore non-learning-based algorithms for each problem and a brief discussion is given. We then suggest some promising research directions in this area, hoping that relevant subgraph problems can be tackled by using a similar strategy. Since there is a huge growth in employing machine learning techniques in recent years, we believe that this survey will serve as a good reference point to relevant research communities.

  • 6 authors
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Apr 3, 2022

Agentic Deep Graph Reasoning Yields Self-Organizing Knowledge Networks

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

  • 1 authors
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Feb 18, 2025

CSGCL: Community-Strength-Enhanced Graph Contrastive Learning

Graph Contrastive Learning (GCL) is an effective way to learn generalized graph representations in a self-supervised manner, and has grown rapidly in recent years. However, the underlying community semantics has not been well explored by most previous GCL methods. Research that attempts to leverage communities in GCL regards them as having the same influence on the graph, leading to extra representation errors. To tackle this issue, we define ''community strength'' to measure the difference of influence among communities. Under this premise, we propose a Community-Strength-enhanced Graph Contrastive Learning (CSGCL) framework to preserve community strength throughout the learning process. Firstly, we present two novel graph augmentation methods, Communal Attribute Voting (CAV) and Communal Edge Dropping (CED), where the perturbations of node attributes and edges are guided by community strength. Secondly, we propose a dynamic ''Team-up'' contrastive learning scheme, where community strength is used to progressively fine-tune the contrastive objective. We report extensive experiment results on three downstream tasks: node classification, node clustering, and link prediction. CSGCL achieves state-of-the-art performance compared with other GCL methods, validating that community strength brings effectiveness and generality to graph representations. Our code is available at https://github.com/HanChen-HUST/CSGCL.

  • 6 authors
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May 8, 2023

Understanding Graph Databases: A Comprehensive Tutorial and Survey

This tutorial serves as a comprehensive guide for understanding graph databases, focusing on the fundamentals of graph theory while showcasing practical applications across various fields. It starts by introducing foundational concepts and delves into the structure of graphs through nodes and edges, covering different types such as undirected, directed, weighted, and unweighted graphs. Key graph properties, terminologies, and essential algorithms for network analysis are outlined, including Dijkstras shortest path algorithm and methods for calculating node centrality and graph connectivity. The tutorial highlights the advantages of graph databases over traditional relational databases, particularly in efficiently managing complex, interconnected data. It examines leading graph database systems such as Neo4j, Amazon Neptune, and ArangoDB, emphasizing their unique features for handling large datasets. Practical instructions on graph operations using NetworkX and Neo4j are provided, covering node and edge creation, attribute assignment, and advanced queries with Cypher. Additionally, the tutorial explores common graph visualization techniques using tools like Plotly and Neo4j Bloom, which enhance the interpretation and usability of graph data. It also delves into community detection algorithms, including the Louvain method, which facilitates clustering in large networks. Finally, the paper concludes with recommendations for researchers interested in exploring the vast potential of graph technologies.

  • 3 authors
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Nov 15, 2024