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May 7

STELLA: Towards Protein Function Prediction with Multimodal LLMs Integrating Sequence-Structure Representations

Protein biology focuses on the intricate relationships among sequences, structures, and functions. Deciphering protein functions is crucial for understanding biological processes, advancing drug discovery, and enabling synthetic biology applications. Since protein sequences determine tertiary structures, which in turn govern functions, integrating sequence and structure information is essential for accurate prediction of protein functions. Traditional protein language models (pLMs) have advanced protein-related tasks by learning representations from large-scale sequence and structure data. However, pLMs are limited in integrating broader contextual knowledge, particularly regarding functional modalities that are fundamental to protein biology. In contrast, large language models (LLMs) have exhibited outstanding performance in contextual understanding, reasoning, and generation across diverse domains. Leveraging these capabilities, STELLA is proposed as a multimodal LLM integrating protein sequence-structure representations with general knowledge to address protein function prediction. Through multimodal instruction tuning (MMIT) using the proposed OPI-Struc dataset, STELLA achieves state-of-the-art performance in two function-related tasks-functional description prediction (FP) and enzyme-catalyzed reaction prediction (EP). This study highlights the potential of multimodal LLMs as an alternative paradigm to pLMs to advance protein biology research.

  • 10 authors
·
Jun 3, 2025

OLIVES Dataset: Ophthalmic Labels for Investigating Visual Eye Semantics

Clinical diagnosis of the eye is performed over multifarious data modalities including scalar clinical labels, vectorized biomarkers, two-dimensional fundus images, and three-dimensional Optical Coherence Tomography (OCT) scans. Clinical practitioners use all available data modalities for diagnosing and treating eye diseases like Diabetic Retinopathy (DR) or Diabetic Macular Edema (DME). Enabling usage of machine learning algorithms within the ophthalmic medical domain requires research into the relationships and interactions between all relevant data over a treatment period. Existing datasets are limited in that they neither provide data nor consider the explicit relationship modeling between the data modalities. In this paper, we introduce the Ophthalmic Labels for Investigating Visual Eye Semantics (OLIVES) dataset that addresses the above limitation. This is the first OCT and near-IR fundus dataset that includes clinical labels, biomarker labels, disease labels, and time-series patient treatment information from associated clinical trials. The dataset consists of 1268 near-IR fundus images each with at least 49 OCT scans, and 16 biomarkers, along with 4 clinical labels and a disease diagnosis of DR or DME. In total, there are 96 eyes' data averaged over a period of at least two years with each eye treated for an average of 66 weeks and 7 injections. We benchmark the utility of OLIVES dataset for ophthalmic data as well as provide benchmarks and concrete research directions for core and emerging machine learning paradigms within medical image analysis.

  • 6 authors
·
Sep 22, 2022

MMSci: A Multimodal Multi-Discipline Dataset for PhD-Level Scientific Comprehension

The rapid advancement of Large Language Models (LLMs) and Large Multimodal Models (LMMs) has heightened the demand for AI-based scientific assistants capable of understanding scientific articles and figures. Despite progress, there remains a significant gap in evaluating models' comprehension of professional, graduate-level, and even PhD-level scientific content. Current datasets and benchmarks primarily focus on relatively simple scientific tasks and figures, lacking comprehensive assessments across diverse advanced scientific disciplines. To bridge this gap, we collected a multimodal, multidisciplinary dataset from open-access scientific articles published in Nature Communications journals. This dataset spans 72 scientific disciplines, ensuring both diversity and quality. We created benchmarks with various tasks and settings to comprehensively evaluate LMMs' capabilities in understanding scientific figures and content. Our evaluation revealed that these tasks are highly challenging: many open-source models struggled significantly, and even GPT-4V and GPT-4o faced difficulties. We also explored using our dataset as training resources by constructing visual instruction-following data, enabling the 7B LLaVA model to achieve performance comparable to GPT-4V/o on our benchmark. Additionally, we investigated the use of our interleaved article texts and figure images for pre-training LMMs, resulting in improvements on the material generation task. The source dataset, including articles, figures, constructed benchmarks, and visual instruction-following data, is open-sourced.

  • 14 authors
·
Jul 5, 2024

OCTA-500: A Retinal Dataset for Optical Coherence Tomography Angiography Study

Optical coherence tomography angiography (OCTA) is a novel imaging modality that has been widely utilized in ophthalmology and neuroscience studies to observe retinal vessels and microvascular systems. However, publicly available OCTA datasets remain scarce. In this paper, we introduce the largest and most comprehensive OCTA dataset dubbed OCTA-500, which contains OCTA imaging under two fields of view (FOVs) from 500 subjects. The dataset provides rich images and annotations including two modalities (OCT/OCTA volumes), six types of projections, four types of text labels (age / gender / eye / disease) and seven types of segmentation labels (large vessel/capillary/artery/vein/2D FAZ/3D FAZ/retinal layers). Then, we propose a multi-object segmentation task called CAVF, which integrates capillary segmentation, artery segmentation, vein segmentation, and FAZ segmentation under a unified framework. In addition, we optimize the 3D-to-2D image projection network (IPN) to IPN-V2 to serve as one of the segmentation baselines. Experimental results demonstrate that IPN-V2 achieves an ~10% mIoU improvement over IPN on CAVF task. Finally, we further study the impact of several dataset characteristics: the training set size, the model input (OCT/OCTA, 3D volume/2D projection), the baseline networks, and the diseases. The dataset and code are publicly available at: https://ieee-dataport.org/open-access/octa-500.

  • 10 authors
·
Dec 14, 2020

Improving Data and Reward Design for Scientific Reasoning in Large Language Models

Solving open-ended science questions remains challenging for large language models, particularly due to inherently unreliable supervision and evaluation. The bottleneck lies in the data construction and reward design for scientific post-training. We develop a large-scale, systematic data processing pipeline that transforms heterogeneous open-source science data into Dr. SCI dataset, which comprises of 1M questions across eight STEM subjects, with explicit verifiable/open-ended splits, scalable difficulty annotation, and fine-grained rubrics that operationalize evaluation for open-ended answers. Building on this dataset, we propose the Dr. SCI post-training pipeline, which redesigns the standard SFT -> RL workflow through three components: (i) Exploration-Expanding SFT, which broadens the model's reasoning pattern coverage prior to RL; (ii) Dynamic Difficulty Curriculum, which adapts training data to the model's evolving scientific capability; and (iii) SciRubric-Guided RL, which enables stable reinforcement learning on open-ended scientific questions via rubric-based evaluation with explicit answer correctness. Qwen3-4B-Base trained using Dr. SCI pipeline achieves 63.2 on GPQA-diamond and 32.4 on GPQA-general, consistently improves over strong post-trained baselines such as o1-mini and GPT-4o, demonstrating substantial gains in scientific reasoning, especially in open-ended settings.

microsoft Microsoft
·
Feb 9 2

OpenGPT-4o-Image: A Comprehensive Dataset for Advanced Image Generation and Editing

The performance of unified multimodal models for image generation and editing is fundamentally constrained by the quality and comprehensiveness of their training data. While existing datasets have covered basic tasks like style transfer and simple object manipulation, they often lack the systematic structure and challenging scenarios required for real-world applications. To address this bottleneck, we introduce OpenGPT-4o-Image, a large-scale dataset constructed using a novel methodology that combines hierarchical task taxonomy with automated data generation. Our taxonomy not only includes fundamental capabilities such as text rendering and style control but also introduces highly practical yet challenging categories like scientific imagery for chemistry illustrations and complex instruction editing requiring simultaneous execution of multiple operations. Through an automated pipeline leveraging structured resource pools and GPT-4o, we generate 80k high-quality instruction-image pairs with controlled diversity, covering 11 major domains and 51 subtasks. Extensive experiments show that fine-tuning leading models on our dataset achieves significant performance gains across multiple benchmarks, with improvements of up to 18\% on editing tasks (UniWorld-V1 on ImgEdit-Bench) and 13% on generation tasks (Harmon on GenEval). Our work demonstrates that systematic data construction is key to advancing multimodal AI capabilities.

  • 12 authors
·
Sep 29, 2025 2

SldprtNet: A Large-Scale Multimodal Dataset for CAD Generation in Language-Driven 3D Design

We introduce SldprtNet, a large-scale dataset comprising over 242,000 industrial parts, designed for semantic-driven CAD modeling, geometric deep learning, and the training and fine-tuning of multimodal models for 3D design. The dataset provides 3D models in both .step and .sldprt formats to support diverse training and testing. To enable parametric modeling and facilitate dataset scalability, we developed supporting tools, an encoder and a decoder, which support 13 types of CAD commands and enable lossless transformation between 3D models and a structured text representation. Additionally, each sample is paired with a composite image created by merging seven rendered views from different viewpoints of the 3D model, effectively reducing input token length and accelerating inference. By combining this image with the parameterized text output from the encoder, we employ the lightweight multimodal language model Qwen2.5-VL-7B to generate a natural language description of each part's appearance and functionality. To ensure accuracy, we manually verified and aligned the generated descriptions, rendered images, and 3D models. These descriptions, along with the parameterized modeling scripts, rendered images, and 3D model files, are fully aligned to construct SldprtNet. To assess its effectiveness, we fine-tuned baseline models on a dataset subset, comparing image-plus-text inputs with text-only inputs. Results confirm the necessity and value of multimodal datasets for CAD generation. It features carefully selected real-world industrial parts, supporting tools for scalable dataset expansion, diverse modalities, and ensured diversity in model complexity and geometric features, making it a comprehensive multimodal dataset built for semantic-driven CAD modeling and cross-modal learning.

  • 4 authors
·
Mar 12

GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets

Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of complexity: 1. Chemical diversity (number of different elements), 2. system size (number of atoms per sample), 3. dataset size (number of data samples), and 4. domain shift (similarity of the training and test set). Despite these large differences, benchmarks on small and narrow datasets remain the predominant method of demonstrating progress in graph neural networks (GNNs) for molecular simulation, likely due to cheaper training compute requirements. This raises the question -- does GNN progress on small and narrow datasets translate to these more complex datasets? This work investigates this question by first developing the GemNet-OC model based on the large Open Catalyst 2020 (OC20) dataset. GemNet-OC outperforms the previous state-of-the-art on OC20 by 16% while reducing training time by a factor of 10. We then compare the impact of 18 model components and hyperparameter choices on performance in multiple datasets. We find that the resulting model would be drastically different depending on the dataset used for making model choices. To isolate the source of this discrepancy we study six subsets of the OC20 dataset that individually test each of the above-mentioned four dataset aspects. We find that results on the OC-2M subset correlate well with the full OC20 dataset while being substantially cheaper to train on. Our findings challenge the common practice of developing GNNs solely on small datasets, but highlight ways of achieving fast development cycles and generalizable results via moderately-sized, representative datasets such as OC-2M and efficient models such as GemNet-OC. Our code and pretrained model weights are open-sourced.

  • 7 authors
·
Apr 6, 2022

OpenSWI: A Massive-Scale Benchmark Dataset for Surface Wave Dispersion Curve Inversion

Surface wave dispersion curve inversion plays a critical role in both shallow resource exploration and deep geological studies, yet it remains hindered by sensitivity to initial models and low computational efficiency. Recently, data-driven deep learning methods, inspired by advances in computer vision, have shown promising potential to address these challenges. However, the lack of large-scale, diverse benchmark datasets remains a major obstacle to their development and evaluation. To bridge this gap, we present OpenSWI, a comprehensive benchmark dataset generated through the Surface Wave Inversion Dataset Preparation (SWIDP) pipeline. OpenSWI includes two synthetic datasets tailored to different research scales and scenarios, OpenSWI-shallow and OpenSWI-deep, and an AI-ready real-world dataset for generalization evaluation, OpenSWI-real. OpenSWI-shallow, derived from the 2-D OpenFWI geological model dataset, contains over 22 million 1-D velocity profiles paired with fundamental-mode phase and group velocity dispersion curves, spanning a wide range of shallow geological structures (e.g., flat layers, faults, folds, realistic stratigraphy). OpenSWI-deep, built from 14 global and regional 3-D geological models, comprises 1.26 million high-fidelity 1-D velocity-dispersion pairs for deep-Earth studies. OpenSWI-real, compiled from open-source projects, contains two sets of observed dispersion curves with corresponding reference models, serving as a benchmark for evaluating model generalization. To demonstrate utility, we trained models on OpenSWI-shallow and -deep and evaluated them on OpenSWI-real, demonstrating strong agreement between predictions and references, which confirms the diversity and representativeness of the dataset. To advance intelligent surface wave inversion, we release the SWIDP toolbox, OpenSWI datasets, and trained models for the research community.

  • 11 authors
·
Aug 14, 2025

Presenting an extensive lab- and field-image dataset of crops and weeds for computer vision tasks in agriculture

We present two large datasets of labelled plant-images that are suited towards the training of machine learning and computer vision models. The first dataset encompasses as the day of writing over 1.2 million images of indoor-grown crops and weeds common to the Canadian Prairies and many US states. The second dataset consists of over 540,000 images of plants imaged in farmland. All indoor plant images are labelled by species and we provide rich etadata on the level of individual images. This comprehensive database allows to filter the datasets under user-defined specifications such as for example the crop-type or the age of the plant. Furthermore, the indoor dataset contains images of plants taken from a wide variety of angles, including profile shots, top-down shots, and angled perspectives. The images taken from plants in fields are all from a top-down perspective and contain usually multiple plants per image. For these images metadata is also available. In this paper we describe both datasets' characteristics with respect to plant variety, plant age, and number of images. We further introduce an open-access sample of the indoor-dataset that contains 1,000 images of each species covered in our dataset. These, in total 14,000 images, had been selected, such that they form a representative sample with respect to plant age and ndividual plants per species. This sample serves as a quick entry point for new users to the dataset, allowing them to explore the data on a small scale and find the parameters of data most useful for their application without having to deal with hundreds of thousands of individual images.

  • 6 authors
·
Aug 12, 2021

BIOMEDICA: An Open Biomedical Image-Caption Archive, Dataset, and Vision-Language Models Derived from Scientific Literature

The development of vision-language models (VLMs) is driven by large-scale and diverse multimodal datasets. However, progress toward generalist biomedical VLMs is limited by the lack of annotated, publicly accessible datasets across biology and medicine. Existing efforts are restricted to narrow domains, missing the full diversity of biomedical knowledge encoded in scientific literature. To address this gap, we introduce BIOMEDICA, a scalable, open-source framework to extract, annotate, and serialize the entirety of the PubMed Central Open Access subset into an easy-to-use, publicly accessible dataset.Our framework produces a comprehensive archive with over 24 million unique image-text pairs from over 6 million articles. Metadata and expert-guided annotations are also provided. We demonstrate the utility and accessibility of our resource by releasing BMCA-CLIP, a suite of CLIP-style models continuously pre-trained on the BIOMEDICA dataset via streaming, eliminating the need to download 27 TB of data locally.On average, our models achieve state-of-the-art performance across 40 tasks - spanning pathology, radiology, ophthalmology, dermatology, surgery, molecular biology, parasitology, and cell biology - excelling in zero-shot classification with a 6.56% average improvement (as high as 29.8% and 17.5% in dermatology and ophthalmology, respectively), and stronger image-text retrieval, all while using 10x less compute. To foster reproducibility and collaboration, we release our codebase and dataset for the broader research community.

  • 16 authors
·
Jan 13, 2025 3

Arboretum: A Large Multimodal Dataset Enabling AI for Biodiversity

We introduce Arboretum, the largest publicly accessible dataset designed to advance AI for biodiversity applications. This dataset, curated from the iNaturalist community science platform and vetted by domain experts to ensure accuracy, includes 134.6 million images, surpassing existing datasets in scale by an order of magnitude. The dataset encompasses image-language paired data for a diverse set of species from birds (Aves), spiders/ticks/mites (Arachnida), insects (Insecta), plants (Plantae), fungus/mushrooms (Fungi), snails (Mollusca), and snakes/lizards (Reptilia), making it a valuable resource for multimodal vision-language AI models for biodiversity assessment and agriculture research. Each image is annotated with scientific names, taxonomic details, and common names, enhancing the robustness of AI model training. We showcase the value of Arboretum by releasing a suite of CLIP models trained using a subset of 40 million captioned images. We introduce several new benchmarks for rigorous assessment, report accuracy for zero-shot learning, and evaluations across life stages, rare species, confounding species, and various levels of the taxonomic hierarchy. We anticipate that Arboretum will spur the development of AI models that can enable a variety of digital tools ranging from pest control strategies, crop monitoring, and worldwide biodiversity assessment and environmental conservation. These advancements are critical for ensuring food security, preserving ecosystems, and mitigating the impacts of climate change. Arboretum is publicly available, easily accessible, and ready for immediate use. Please see the https://baskargroup.github.io/Arboretum/{project website} for links to our data, models, and code.

  • 15 authors
·
Jun 25, 2024 1

PIN: A Knowledge-Intensive Dataset for Paired and Interleaved Multimodal Documents

Recent advancements in Large Multimodal Models (LMMs) have leveraged extensive multimodal datasets to enhance capabilities in complex knowledge-driven tasks. However, persistent challenges in perceptual and reasoning errors limit their efficacy, particularly in interpreting intricate visual data and deducing multimodal relationships. Addressing these issues, we introduce a novel dataset format, PIN (Paired and INterleaved multimodal documents), designed to significantly improve both the depth and breadth of multimodal training. The PIN format is built on three foundational principles: knowledge intensity, scalability, and support for diverse training modalities. This innovative format combines markdown files and comprehensive images to enrich training data with a dense knowledge structure and versatile training strategies. We present PIN-14M, an open-source dataset comprising 14 million samples derived from a diverse range of Chinese and English sources, tailored to include complex web and scientific content. This dataset is constructed meticulously to ensure data quality and ethical integrity, aiming to facilitate advanced training strategies and improve model robustness against common multimodal training pitfalls. Our initial results, forming the basis of this technical report, suggest significant potential for the PIN format in refining LMM performance, with plans for future expansions and detailed evaluations of its impact on model capabilities.

  • 16 authors
·
Jun 19, 2024 1

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.

OphNet: A Large-Scale Video Benchmark for Ophthalmic Surgical Workflow Understanding

Surgical scene perception via videos are critical for advancing robotic surgery, telesurgery, and AI-assisted surgery, particularly in ophthalmology. However, the scarcity of diverse and richly annotated video datasets has hindered the development of intelligent systems for surgical workflow analysis. Existing datasets for surgical workflow analysis, which typically face challenges such as small scale, a lack of diversity in surgery and phase categories, and the absence of time-localized annotations, limit the requirements for action understanding and model generalization validation in complex and diverse real-world surgical scenarios. To address this gap, we introduce OphNet, a large-scale, expert-annotated video benchmark for ophthalmic surgical workflow understanding. OphNet features: 1) A diverse collection of 2,278 surgical videos spanning 66 types of cataract, glaucoma, and corneal surgeries, with detailed annotations for 102 unique surgical phases and 150 granular operations; 2) It offers sequential and hierarchical annotations for each surgery, phase, and operation, enabling comprehensive understanding and improved interpretability; 3) Moreover, OphNet provides time-localized annotations, facilitating temporal localization and prediction tasks within surgical workflows. With approximately 205 hours of surgical videos, OphNet is about 20 times larger than the largest existing surgical workflow analysis benchmark. Our dataset and code have been made available at: https://github.com/minghu0830/OphNet-benchmark.

  • 14 authors
·
Jun 11, 2024

DataComp: In search of the next generation of multimodal datasets

Large multimodal datasets have been instrumental in recent breakthroughs such as CLIP, Stable Diffusion, and GPT-4. At the same time, datasets rarely receive the same research attention as model architectures or training algorithms. To address this shortcoming in the machine learning ecosystem, we introduce DataComp, a benchmark where the training code is fixed and researchers innovate by proposing new training sets. We provide a testbed for dataset experiments centered around a new candidate pool of 12.8B image-text pairs from Common Crawl. Participants in our benchmark design new filtering techniques or curate new data sources and then evaluate their new dataset by running our standardized CLIP training code and testing on 38 downstream test sets. Our benchmark consists of multiple scales, with four candidate pool sizes and associated compute budgets ranging from 12.8M to 12.8B samples seen during training. This multi-scale design facilitates the study of scaling trends and makes the benchmark accessible to researchers with varying resources. Our baseline experiments show that the DataComp workflow is a promising way of improving multimodal datasets. We introduce DataComp-1B, a dataset created by applying a simple filtering algorithm to the 12.8B candidate pool. The resulting 1.4B subset enables training a CLIP ViT-L/14 from scratch to 79.2% zero-shot accuracy on ImageNet. Our new ViT-L/14 model outperforms a larger ViT-g/14 trained on LAION-2B by 0.7 percentage points while requiring 9x less training compute. We also outperform OpenAI's CLIP ViT-L/14 by 3.7 percentage points, which is trained with the same compute budget as our model. These gains highlight the potential for improving model performance by carefully curating training sets. We view DataComp-1B as only the first step and hope that DataComp paves the way toward the next generation of multimodal datasets.

  • 34 authors
·
Apr 27, 2023

PCB-Vision: A Multiscene RGB-Hyperspectral Benchmark Dataset of Printed Circuit Boards

Addressing the critical theme of recycling electronic waste (E-waste), this contribution is dedicated to developing advanced automated data processing pipelines as a basis for decision-making and process control. Aligning with the broader goals of the circular economy and the United Nations (UN) Sustainable Development Goals (SDG), our work leverages non-invasive analysis methods utilizing RGB and hyperspectral imaging data to provide both quantitative and qualitative insights into the E-waste stream composition for optimizing recycling efficiency. In this paper, we introduce 'PCB-Vision'; a pioneering RGB-hyperspectral printed circuit board (PCB) benchmark dataset, comprising 53 RGB images of high spatial resolution paired with their corresponding high spectral resolution hyperspectral data cubes in the visible and near-infrared (VNIR) range. Grounded in open science principles, our dataset provides a comprehensive resource for researchers through high-quality ground truths, focusing on three primary PCB components: integrated circuits (IC), capacitors, and connectors. We provide extensive statistical investigations on the proposed dataset together with the performance of several state-of-the-art (SOTA) models, including U-Net, Attention U-Net, Residual U-Net, LinkNet, and DeepLabv3+. By openly sharing this multi-scene benchmark dataset along with the baseline codes, we hope to foster transparent, traceable, and comparable developments of advanced data processing across various scientific communities, including, but not limited to, computer vision and remote sensing. Emphasizing our commitment to supporting a collaborative and inclusive scientific community, all materials, including code, data, ground truth, and masks, will be accessible at https://github.com/hifexplo/PCBVision.

  • 6 authors
·
Jan 12, 2024

MapGlue: Multimodal Remote Sensing Image Matching

Multimodal remote sensing image (MRSI) matching is pivotal for cross-modal fusion, localization, and object detection, but it faces severe challenges due to geometric, radiometric, and viewpoint discrepancies across imaging modalities. Existing unimodal datasets lack scale and diversity, limiting deep learning solutions. This paper proposes MapGlue, a universal MRSI matching framework, and MapData, a large-scale multimodal dataset addressing these gaps. Our contributions are twofold. MapData, a globally diverse dataset spanning 233 sampling points, offers original images (7,000x5,000 to 20,000x15,000 pixels). After rigorous cleaning, it provides 121,781 aligned electronic map-visible image pairs (512x512 pixels) with hybrid manual-automated ground truth, addressing the scarcity of scalable multimodal benchmarks. MapGlue integrates semantic context with a dual graph-guided mechanism to extract cross-modal invariant features. This structure enables global-to-local interaction, enhancing descriptor robustness against modality-specific distortions. Extensive evaluations on MapData and five public datasets demonstrate MapGlue's superiority in matching accuracy under complex conditions, outperforming state-of-the-art methods. Notably, MapGlue generalizes effectively to unseen modalities without retraining, highlighting its adaptability. This work addresses longstanding challenges in MRSI matching by combining scalable dataset construction with a robust, semantics-driven framework. Furthermore, MapGlue shows strong generalization capabilities on other modality matching tasks for which it was not specifically trained. The dataset and code are available at https://github.com/PeihaoWu/MapGlue.

  • 7 authors
·
Mar 20, 2025

OAM-TCD: A globally diverse dataset of high-resolution tree cover maps

Accurately quantifying tree cover is an important metric for ecosystem monitoring and for assessing progress in restored sites. Recent works have shown that deep learning-based segmentation algorithms are capable of accurately mapping trees at country and continental scales using high-resolution aerial and satellite imagery. Mapping at high (ideally sub-meter) resolution is necessary to identify individual trees, however there are few open-access datasets containing instance level annotations and those that exist are small or not geographically diverse. We present a novel open-access dataset for individual tree crown delineation (TCD) in high-resolution aerial imagery sourced from OpenAerialMap (OAM). Our dataset, OAM-TCD, comprises 5072 2048x2048 px images at 10 cm/px resolution with associated human-labeled instance masks for over 280k individual and 56k groups of trees. By sampling imagery from around the world, we are able to better capture the diversity and morphology of trees in different terrestrial biomes and in both urban and natural environments. Using our dataset, we train reference instance and semantic segmentation models that compare favorably to existing state-of-the-art models. We assess performance through k-fold cross-validation and comparison with existing datasets; additionally we demonstrate compelling results on independent aerial imagery captured over Switzerland and compare to municipal tree inventories and LIDAR-derived canopy maps in the city of Zurich. Our dataset, models and training/benchmark code are publicly released under permissive open-source licenses: Creative Commons (majority CC BY 4.0), and Apache 2.0 respectively.

  • 8 authors
·
Jul 16, 2024

ST-Align: A Multimodal Foundation Model for Image-Gene Alignment in Spatial Transcriptomics

Spatial transcriptomics (ST) provides high-resolution pathological images and whole-transcriptomic expression profiles at individual spots across whole-slide scales. This setting makes it an ideal data source to develop multimodal foundation models. Although recent studies attempted to fine-tune visual encoders with trainable gene encoders based on spot-level, the absence of a wider slide perspective and spatial intrinsic relationships limits their ability to capture ST-specific insights effectively. Here, we introduce ST-Align, the first foundation model designed for ST that deeply aligns image-gene pairs by incorporating spatial context, effectively bridging pathological imaging with genomic features. We design a novel pretraining framework with a three-target alignment strategy for ST-Align, enabling (1) multi-scale alignment across image-gene pairs, capturing both spot- and niche-level contexts for a comprehensive perspective, and (2) cross-level alignment of multimodal insights, connecting localized cellular characteristics and broader tissue architecture. Additionally, ST-Align employs specialized encoders tailored to distinct ST contexts, followed by an Attention-Based Fusion Network (ABFN) for enhanced multimodal fusion, effectively merging domain-shared knowledge with ST-specific insights from both pathological and genomic data. We pre-trained ST-Align on 1.3 million spot-niche pairs and evaluated its performance through two downstream tasks across six datasets, demonstrating superior zero-shot and few-shot capabilities. ST-Align highlights the potential for reducing the cost of ST and providing valuable insights into the distinction of critical compositions within human tissue.

  • 8 authors
·
Nov 25, 2024

GAMMA Challenge:Glaucoma grAding from Multi-Modality imAges

Color fundus photography and Optical Coherence Tomography (OCT) are the two most cost-effective tools for glaucoma screening. Both two modalities of images have prominent biomarkers to indicate glaucoma suspected. Clinically, it is often recommended to take both of the screenings for a more accurate and reliable diagnosis. However, although numerous algorithms are proposed based on fundus images or OCT volumes in computer-aided diagnosis, there are still few methods leveraging both of the modalities for the glaucoma assessment. Inspired by the success of Retinal Fundus Glaucoma Challenge (REFUGE) we held previously, we set up the Glaucoma grAding from Multi-Modality imAges (GAMMA) Challenge to encourage the development of fundus \& OCT-based glaucoma grading. The primary task of the challenge is to grade glaucoma from both the 2D fundus images and 3D OCT scanning volumes. As part of GAMMA, we have publicly released a glaucoma annotated dataset with both 2D fundus color photography and 3D OCT volumes, which is the first multi-modality dataset for glaucoma grading. In addition, an evaluation framework is also established to evaluate the performance of the submitted methods. During the challenge, 1272 results were submitted, and finally, top-10 teams were selected to the final stage. We analysis their results and summarize their methods in the paper. Since all these teams submitted their source code in the challenge, a detailed ablation study is also conducted to verify the effectiveness of the particular modules proposed. We find many of the proposed techniques are practical for the clinical diagnosis of glaucoma. As the first in-depth study of fundus \& OCT multi-modality glaucoma grading, we believe the GAMMA Challenge will be an essential starting point for future research.

  • 29 authors
·
Feb 14, 2022

The Open Polymers 2026 (OPoly26) Dataset and Evaluations

Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy technologies. While machine learning (ML) models have been trained on millions of quantum chemical atomistic simulations for materials and/or small molecular structures to enable efficient, accurate, and transferable predictions of chemical properties, polymers have largely not been included in prior datasets due to the computational expense of high quality electronic structure calculations on representative polymeric structures. Here, we address this shortcoming with the creation of the Open Polymers 2026 (OPoly26) dataset, which contains more than 6.57 million density functional theory (DFT) calculations on up to 360 atom clusters derived from polymeric systems, comprising over 1.2 billion total atoms. OPoly26 captures the chemical diversity that makes polymers intrinsically tunable and versatile materials, encompassing variations in monomer composition, degree of polymerization, chain architectures, and solvation environments. We show that augmenting ML model training with the OPoly26 dataset improves model performance for polymer prediction tasks. We also publicly release the OPoly26 dataset to help further the development of ML models for polymers, and more broadly, strive towards universal atomistic models.

  • 15 authors
·
Dec 28, 2025

The Lucie-7B LLM and the Lucie Training Dataset: Open resources for multilingual language generation

We present both the Lucie Training Dataset and the Lucie-7B foundation model. The Lucie Training Dataset is a multilingual collection of textual corpora centered around French and designed to offset anglo-centric biases found in many datasets for large language model pretraining. Its French data is pulled not only from traditional web sources, but also from French cultural heritage documents, filling an important gap in modern datasets. Beyond French, which makes up the largest share of the data, we added documents to support several other European languages, including English, Spanish, German, and Italian. Apart from its value as a resource for French language and culture, an important feature of this dataset is that it prioritizes data rights by minimizing copyrighted material. In addition, building on the philosophy of past open projects, it is redistributed in the form used for training and its processing is described on Hugging Face and GitHub. The Lucie-7B foundation model is trained on equal amounts of data in French and English -- roughly 33% each -- in an effort to better represent cultural aspects of French-speaking communities. We also describe two instruction fine-tuned models, Lucie-7B-Instruct-v1.1 and Lucie-7B-Instruct-human-data, which we release as demonstrations of Lucie-7B in use. These models achieve promising results compared to state-of-the-art models, demonstrating that an open approach prioritizing data rights can still deliver strong performance. We see these models as an initial step toward developing more performant, aligned models in the near future. Model weights for Lucie-7B and the Lucie instruct models, along with intermediate checkpoints for the former, are published on Hugging Face, while model training and data preparation code is available on GitHub. This makes Lucie-7B one of the first OSI compliant language models according to the new OSI definition.

  • 9 authors
·
Mar 15, 2025 1

X2Edit: Revisiting Arbitrary-Instruction Image Editing through Self-Constructed Data and Task-Aware Representation Learning

Existing open-source datasets for arbitrary-instruction image editing remain suboptimal, while a plug-and-play editing module compatible with community-prevalent generative models is notably absent. In this paper, we first introduce the X2Edit Dataset, a comprehensive dataset covering 14 diverse editing tasks, including subject-driven generation. We utilize the industry-leading unified image generation models and expert models to construct the data. Meanwhile, we design reasonable editing instructions with the VLM and implement various scoring mechanisms to filter the data. As a result, we construct 3.7 million high-quality data with balanced categories. Second, to better integrate seamlessly with community image generation models, we design task-aware MoE-LoRA training based on FLUX.1, with only 8\% of the parameters of the full model. To further improve the final performance, we utilize the internal representations of the diffusion model and define positive/negative samples based on image editing types to introduce contrastive learning. Extensive experiments demonstrate that the model's editing performance is competitive among many excellent models. Additionally, the constructed dataset exhibits substantial advantages over existing open-source datasets. The open-source code, checkpoints, and datasets for X2Edit can be found at the following link: https://github.com/OPPO-Mente-Lab/X2Edit.

  • 7 authors
·
Aug 11, 2025

FAIR Jupyter: a knowledge graph approach to semantic sharing and granular exploration of a computational notebook reproducibility dataset

The way in which data are shared can affect their utility and reusability. Here, we demonstrate how data that we had previously shared in bulk can be mobilized further through a knowledge graph that allows for much more granular exploration and interrogation. The original dataset is about the computational reproducibility of GitHub-hosted Jupyter notebooks associated with biomedical publications. It contains rich metadata about the publications, associated GitHub repositories and Jupyter notebooks, and the notebooks' reproducibility. We took this dataset, converted it into semantic triples and loaded these into a triple store to create a knowledge graph, FAIR Jupyter, that we made accessible via a web service. This enables granular data exploration and analysis through queries that can be tailored to specific use cases. Such queries may provide details about any of the variables from the original dataset, highlight relationships between them or combine some of the graph's content with materials from corresponding external resources. We provide a collection of example queries addressing a range of use cases in research and education. We also outline how sets of such queries can be used to profile specific content types, either individually or by class. We conclude by discussing how such a semantically enhanced sharing of complex datasets can both enhance their FAIRness, i.e., their findability, accessibility, interoperability, and reusability, and help identify and communicate best practices, particularly with regards to data quality, standardization, automation and reproducibility.

  • 2 authors
·
Apr 19, 2024

Fixing It in Post: A Comparative Study of LLM Post-Training Data Quality and Model Performance

Recent work on large language models (LLMs) has increasingly focused on post-training and alignment with datasets curated to enhance instruction following, world knowledge, and specialized skills. However, most post-training datasets used in leading open- and closed-source LLMs remain inaccessible to the public, with limited information about their construction process. This lack of transparency has motivated the recent development of open-source post-training corpora. While training on these open alternatives can yield performance comparable to that of leading models, systematic comparisons remain challenging due to the significant computational cost of conducting them rigorously at scale, and are therefore largely absent. As a result, it remains unclear how specific samples, task types, or curation strategies influence downstream performance when assessing data quality. In this work, we conduct the first comprehensive side-by-side analysis of two prominent open post-training datasets: Tulu-3-SFT-Mix and SmolTalk. Using the Magpie framework, we annotate each sample with detailed quality metrics, including turn structure (single-turn vs. multi-turn), task category, input quality, and response quality, and we derive statistics that reveal structural and qualitative similarities and differences between the two datasets. Based on these insights, we design a principled curation recipe that produces a new data mixture, TuluTalk, which contains 14% fewer samples than either source dataset while matching or exceeding their performance on key benchmarks. Our findings offer actionable insights for constructing more effective post-training datasets that improve model performance within practical resource limits. To support future research, we publicly release both the annotated source datasets and our curated TuluTalk mixture.

  • 6 authors
·
Jun 6, 2025

Ophora: A Large-Scale Data-Driven Text-Guided Ophthalmic Surgical Video Generation Model

In ophthalmic surgery, developing an AI system capable of interpreting surgical videos and predicting subsequent operations requires numerous ophthalmic surgical videos with high-quality annotations, which are difficult to collect due to privacy concerns and labor consumption. Text-guided video generation (T2V) emerges as a promising solution to overcome this issue by generating ophthalmic surgical videos based on surgeon instructions. In this paper, we present Ophora, a pioneering model that can generate ophthalmic surgical videos following natural language instructions. To construct Ophora, we first propose a Comprehensive Data Curation pipeline to convert narrative ophthalmic surgical videos into a large-scale, high-quality dataset comprising over 160K video-instruction pairs, Ophora-160K. Then, we propose a Progressive Video-Instruction Tuning scheme to transfer rich spatial-temporal knowledge from a T2V model pre-trained on natural video-text datasets for privacy-preserved ophthalmic surgical video generation based on Ophora-160K. Experiments on video quality evaluation via quantitative analysis and ophthalmologist feedback demonstrate that Ophora can generate realistic and reliable ophthalmic surgical videos based on surgeon instructions. We also validate the capability of Ophora for empowering downstream tasks of ophthalmic surgical workflow understanding. Code is available at https://github.com/mar-cry/Ophora.

General-Medical-AI General Medical AI
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May 12, 2025

MetaFood3D: Large 3D Food Object Dataset with Nutrition Values

Food computing is both important and challenging in computer vision (CV). It significantly contributes to the development of CV algorithms due to its frequent presence in datasets across various applications, ranging from classification and instance segmentation to 3D reconstruction. The polymorphic shapes and textures of food, coupled with high variation in forms and vast multimodal information, including language descriptions and nutritional data, make food computing a complex and demanding task for modern CV algorithms. 3D food modeling is a new frontier for addressing food-related problems, due to its inherent capability to deal with random camera views and its straightforward representation for calculating food portion size. However, the primary hurdle in the development of algorithms for food object analysis is the lack of nutrition values in existing 3D datasets. Moreover, in the broader field of 3D research, there is a critical need for domain-specific test datasets. To bridge the gap between general 3D vision and food computing research, we propose MetaFood3D. This dataset consists of 637 meticulously labeled 3D food objects across 108 categories, featuring detailed nutrition information, weight, and food codes linked to a comprehensive nutrition database. The dataset emphasizes intra-class diversity and includes rich modalities such as textured mesh files, RGB-D videos, and segmentation masks. Experimental results demonstrate our dataset's significant potential for improving algorithm performance, highlight the challenging gap between video captures and 3D scanned data, and show the strength of the MetaFood3D dataset in high-quality data generation, simulation, and augmentation.

  • 13 authors
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Sep 3, 2024

MOSAIC: A Multilingual, Taxonomy-Agnostic, and Computationally Efficient Approach for Radiological Report Classification

Radiology reports contain rich clinical information that can be used to train imaging models without relying on costly manual annotation. However, existing approaches face critical limitations: rule-based methods struggle with linguistic variability, supervised models require large annotated datasets, and recent LLM-based systems depend on closed-source or resource-intensive models that are unsuitable for clinical use. Moreover, current solutions are largely restricted to English and single-modality, single-taxonomy datasets. We introduce MOSAIC, a multilingual, taxonomy-agnostic, and computationally efficient approach for radiological report classification. Built on a compact open-access language model (MedGemma-4B), MOSAIC supports both zero-/few-shot prompting and lightweight fine-tuning, enabling deployment on consumer-grade GPUs. We evaluate MOSAIC across seven datasets in English, Spanish, French, and Danish, spanning multiple imaging modalities and label taxonomies. The model achieves a mean macro F1 score of 88 across five chest X-ray datasets, approaching or exceeding expert-level performance, while requiring only 24 GB of GPU memory. With data augmentation, as few as 80 annotated samples are sufficient to reach a weighted F1 score of 82 on Danish reports, compared to 86 with the full 1600-sample training set. MOSAIC offers a practical alternative to large or proprietary LLMs in clinical settings. Code and models are open-source. We invite the community to evaluate and extend MOSAIC on new languages, taxonomies, and modalities.

  • 9 authors
·
Aug 29, 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
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Oct 19, 2020

PTMTorrent: A Dataset for Mining Open-source Pre-trained Model Packages

Due to the cost of developing and training deep learning models from scratch, machine learning engineers have begun to reuse pre-trained models (PTMs) and fine-tune them for downstream tasks. PTM registries known as "model hubs" support engineers in distributing and reusing deep learning models. PTM packages include pre-trained weights, documentation, model architectures, datasets, and metadata. Mining the information in PTM packages will enable the discovery of engineering phenomena and tools to support software engineers. However, accessing this information is difficult - there are many PTM registries, and both the registries and the individual packages may have rate limiting for accessing the data. We present an open-source dataset, PTMTorrent, to facilitate the evaluation and understanding of PTM packages. This paper describes the creation, structure, usage, and limitations of the dataset. The dataset includes a snapshot of 5 model hubs and a total of 15,913 PTM packages. These packages are represented in a uniform data schema for cross-hub mining. We describe prior uses of this data and suggest research opportunities for mining using our dataset. The PTMTorrent dataset (v1) is available at: https://app.globus.org/file-manager?origin_id=55e17a6e-9d8f-11ed-a2a2-8383522b48d9&origin_path=%2F~%2F. Our dataset generation tools are available on GitHub: https://doi.org/10.5281/zenodo.7570357.

  • 8 authors
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Mar 15, 2023

The Science Data Lake: A Unified Open Infrastructure Integrating 293 Million Papers Across Eight Scholarly Sources with Embedding-Based Ontology Alignment

Scholarly data are largely fragmented across siloed databases with divergent metadata and missing linkages among them. We present the Science Data Lake, a locally-deployable infrastructure built on DuckDB and simple Parquet files that unifies eight open sources - Semantic Scholar, OpenAlex, SciSciNet, Papers with Code, Retraction Watch, Reliance on Science, a preprint-to-published mapping, and Crossref - via DOI normalization while preserving source-level schemas. The resource comprises approximately 960GB of Parquet files spanning ~293 million uniquely identifiable papers across ~22 schemas and ~153 SQL views. An embedding-based ontology alignment using BGE-large sentence embeddings maps 4,516 OpenAlex topics to 13 scientific ontologies (~1.3 million terms), yielding 16,150 mappings covering 99.8% of topics (geq 0.65 threshold) with F1 = 0.77 at the recommended geq 0.85 operating point, outperforming TF-IDF, BM25, and Jaro-Winkler baselines on a 300-pair gold-standard evaluation. We validate through 10 automated checks, cross-source citation agreement analysis (pairwise Pearson r = 0.76 - 0.87), and stratified manual annotation. Four vignettes demonstrate cross-source analyses infeasible with any single database. The resource is open source, deployable on a single drive or queryable remotely via HuggingFace, and includes structured documentation suitable for large language model (LLM) based research agents.

  • 1 authors
·
Mar 3

GeoPlant: Spatial Plant Species Prediction Dataset

The difficulty of monitoring biodiversity at fine scales and over large areas limits ecological knowledge and conservation efforts. To fill this gap, Species Distribution Models (SDMs) predict species across space from spatially explicit features. Yet, they face the challenge of integrating the rich but heterogeneous data made available over the past decade, notably millions of opportunistic species observations and standardized surveys, as well as multi-modal remote sensing data. In light of that, we have designed and developed a new European-scale dataset for SDMs at high spatial resolution (10-50 m), including more than 10k species (i.e., most of the European flora). The dataset comprises 5M heterogeneous Presence-Only records and 90k exhaustive Presence-Absence survey records, all accompanied by diverse environmental rasters (e.g., elevation, human footprint, and soil) that are traditionally used in SDMs. In addition, it provides Sentinel-2 RGB and NIR satellite images with 10 m resolution, a 20-year time-series of climatic variables, and satellite time-series from the Landsat program. In addition to the data, we provide an openly accessible SDM benchmark (hosted on Kaggle), which has already attracted an active community and a set of strong baselines for single predictor/modality and multimodal approaches. All resources, e.g., the dataset, pre-trained models, and baseline methods (in the form of notebooks), are available on Kaggle, allowing one to start with our dataset literally with two mouse clicks.

  • 10 authors
·
Aug 25, 2024

MIG: Automatic Data Selection for Instruction Tuning by Maximizing Information Gain in Semantic Space

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

  • 6 authors
·
Apr 18, 2025 3

PathMoE: Interpretable Multimodal Interaction Experts for Pediatric Brain Tumor Classification

Accurate classification of pediatric central nervous system tumors remains challenging due to histological complexity and limited training data. While pathology foundation models have advanced whole-slide image (WSI) analysis, they often fail to leverage the rich, complementary information found in clinical text and tissue microarchitecture. To this end, we propose PathMoE, an interpretable multimodal framework that integrates H\&E slides, pathology reports, and nuclei-level cell graphs via an interaction-aware mixture-of-experts architecture built on state-of-the-art foundation models for each modality. By training specialized experts to capture modality uniqueness, redundancy, and synergy, PathMoE employs an input-dependent gating mechanism that dynamically weights these interactions, providing sample-level interpretability. We evaluate our framework on two dataset-specific classification tasks on an internal pediatric brain tumor dataset (PBT) and external TCGA datasets. PathMoE improves macro-F1 from 0.762 to 0.799 (+0.037) on PBT when integrating WSI, text, and graph modalities; on TCGA, augmenting WSI with graph knowledge improves macro-F1 from 0.668 to 0.709 (+0.041). These results demonstrate significant performance gains over state-of-the-art image-only baselines while revealing the specific modality interactions driving individual predictions. This interpretability is particularly critical for rare tumor subtypes, where transparent model reasoning is essential for clinical trust and diagnostic validation.

  • 13 authors
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Mar 1

Pico-Banana-400K: A Large-Scale Dataset for Text-Guided Image Editing

Recent advances in multimodal models have demonstrated remarkable text-guided image editing capabilities, with systems like GPT-4o and Nano-Banana setting new benchmarks. However, the research community's progress remains constrained by the absence of large-scale, high-quality, and openly accessible datasets built from real images. We introduce Pico-Banana-400K, a comprehensive 400K-image dataset for instruction-based image editing. Our dataset is constructed by leveraging Nano-Banana to generate diverse edit pairs from real photographs in the OpenImages collection. What distinguishes Pico-Banana-400K from previous synthetic datasets is our systematic approach to quality and diversity. We employ a fine-grained image editing taxonomy to ensure comprehensive coverage of edit types while maintaining precise content preservation and instruction faithfulness through MLLM-based quality scoring and careful curation. Beyond single turn editing, Pico-Banana-400K enables research into complex editing scenarios. The dataset includes three specialized subsets: (1) a 72K-example multi-turn collection for studying sequential editing, reasoning, and planning across consecutive modifications; (2) a 56K-example preference subset for alignment research and reward model training; and (3) paired long-short editing instructions for developing instruction rewriting and summarization capabilities. By providing this large-scale, high-quality, and task-rich resource, Pico-Banana-400K establishes a robust foundation for training and benchmarking the next generation of text-guided image editing models.

apple Apple
·
Oct 22, 2025 2

OCSU: Optical Chemical Structure Understanding for Molecule-centric Scientific Discovery

Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks pose a significant challenge in both image representation learning and task modeling. Yet, existing methods only focus on a specific caption task that translates a molecular image into its graph structure, i.e., OCSR. In this paper, we propose the Optical Chemical Structure Understanding (OCSU) task, which extends OCSR to molecular image caption from motif level to molecule level and abstract level. We present two approaches for that, including an OCSR-based method and an end-to-end OCSR-free method. The proposed Double-Check achieves SOTA OCSR performance on real-world patent and journal article scenarios via attentive feature enhancement for local ambiguous atoms. Cascading with SMILES-based molecule understanding methods, it can leverage the power of existing task-specific models for OCSU. While Mol-VL is an end-to-end optimized VLM-based model. An OCSU dataset, Vis-CheBI20, is built based on the widely used CheBI20 dataset for training and evaluation. Extensive experimental results on Vis-CheBI20 demonstrate the effectiveness of the proposed approaches. Improving OCSR capability can lead to a better OCSU performance for OCSR-based approach, and the SOTA performance of Mol-VL demonstrates the great potential of end-to-end approach.

  • 8 authors
·
Jan 26, 2025

MozzaVID: Mozzarella Volumetric Image Dataset

Influenced by the complexity of volumetric imaging, there is a shortage of established datasets useful for benchmarking volumetric deep-learning models. As a consequence, new and existing models are not easily comparable, limiting the development of architectures optimized specifically for volumetric data. To counteract this trend, we introduce MozzaVID - a large, clean, and versatile volumetric classification dataset. Our dataset contains X-ray computed tomography (CT) images of mozzarella microstructure and enables the classification of 25 cheese types and 149 cheese samples. We provide data in three different resolutions, resulting in three dataset instances containing from 591 to 37,824 images. While being general-purpose, the dataset also facilitates investigating mozzarella structure properties. The structure of food directly affects its functional properties and thus its consumption experience. Understanding food structure helps tune the production and mimicking it enables sustainable alternatives to animal-derived food products. The complex and disordered nature of food structures brings a unique challenge, where a choice of appropriate imaging method, scale, and sample size is not trivial. With this dataset we aim to address these complexities, contributing to more robust structural analysis models. The dataset can be downloaded from: https://archive.compute.dtu.dk/files/public/projects/MozzaVID/.

  • 7 authors
·
Dec 6, 2024

LAION-5B: An open large-scale dataset for training next generation image-text models

Groundbreaking language-vision architectures like CLIP and DALL-E proved the utility of training on large amounts of noisy image-text data, without relying on expensive accurate labels used in standard vision unimodal supervised learning. The resulting models showed capabilities of strong text-guided image generation and transfer to downstream tasks, while performing remarkably at zero-shot classification with noteworthy out-of-distribution robustness. Since then, large-scale language-vision models like ALIGN, BASIC, GLIDE, Flamingo and Imagen made further improvements. Studying the training and capabilities of such models requires datasets containing billions of image-text pairs. Until now, no datasets of this size have been made openly available for the broader research community. To address this problem and democratize research on large-scale multi-modal models, we present LAION-5B - a dataset consisting of 5.85 billion CLIP-filtered image-text pairs, of which 2.32B contain English language. We show successful replication and fine-tuning of foundational models like CLIP, GLIDE and Stable Diffusion using the dataset, and discuss further experiments enabled with an openly available dataset of this scale. Additionally we provide several nearest neighbor indices, an improved web-interface for dataset exploration and subset generation, and detection scores for watermark, NSFW, and toxic content detection. Announcement page https://laion.ai/laion-5b-a-new-era-of-open-large-scale-multi-modal-datasets/

  • 16 authors
·
Oct 15, 2022

Revisiting Table Detection Datasets for Visually Rich Documents

Table Detection has become a fundamental task for visually rich document understanding with the surging number of electronic documents. However, popular public datasets widely used in related studies have inherent limitations, including noisy and inconsistent samples, limited training samples, and limited data sources. These limitations make these datasets unreliable to evaluate the model performance and cannot reflect the actual capacity of models. Therefore, this study revisits some open datasets with high-quality annotations, identifies and cleans the noise, and aligns the annotation definitions of these datasets to merge a larger dataset, termed Open-Tables. Moreover, to enrich the data sources, we propose a new ICT-TD dataset using the PDF files of Information and Communication Technologies (ICT) commodities, a different domain containing unique samples that hardly appear in open datasets. To ensure the label quality of the dataset, we annotated the dataset manually following the guidance of a domain expert. The proposed dataset is challenging and can be a sample of actual cases in the business context. We built strong baselines using various state-of-the-art object detection models. Our experimental results show that the domain differences among existing open datasets are minor despite having different data sources. Our proposed Open-Tables and ICT-TD can provide a more reliable evaluation for models because of their high quality and consistent annotations. Besides, they are more suitable for cross-domain settings. Our experimental results show that in the cross-domain setting, benchmark models trained with cleaned Open-Tables dataset can achieve 0.6\%-2.6\% higher weighted average F1 than the corresponding ones trained with the noisy version of Open-Tables, demonstrating the reliability of the proposed datasets. The datasets are public available.

  • 4 authors
·
May 3, 2023

Harvard Glaucoma Detection and Progression: A Multimodal Multitask Dataset and Generalization-Reinforced Semi-Supervised Learning

Glaucoma is the number one cause of irreversible blindness globally. A major challenge for accurate glaucoma detection and progression forecasting is the bottleneck of limited labeled patients with the state-of-the-art (SOTA) 3D retinal imaging data of optical coherence tomography (OCT). To address the data scarcity issue, this paper proposes two solutions. First, we develop a novel generalization-reinforced semi-supervised learning (SSL) model called pseudo supervisor to optimally utilize unlabeled data. Compared with SOTA models, the proposed pseudo supervisor optimizes the policy of predicting pseudo labels with unlabeled samples to improve empirical generalization. Our pseudo supervisor model is evaluated with two clinical tasks consisting of glaucoma detection and progression forecasting. The progression forecasting task is evaluated both unimodally and multimodally. Our pseudo supervisor model demonstrates superior performance than SOTA SSL comparison models. Moreover, our model also achieves the best results on the publicly available LAG fundus dataset. Second, we introduce the Harvard Glaucoma Detection and Progression (Harvard-GDP) Dataset, a multimodal multitask dataset that includes data from 1,000 patients with OCT imaging data, as well as labels for glaucoma detection and progression. This is the largest glaucoma detection dataset with 3D OCT imaging data and the first glaucoma progression forecasting dataset that is publicly available. Detailed sex and racial analysis are provided, which can be used by interested researchers for fairness learning studies. Our released dataset is benchmarked with several SOTA supervised CNN and transformer deep learning models. The dataset and code are made publicly available via https://ophai.hms.harvard.edu/datasets/harvard-gdp1000.

  • 5 authors
·
Aug 25, 2023

AstroM^3: A self-supervised multimodal model for astronomy

While machine-learned models are now routinely employed to facilitate astronomical inquiry, model inputs tend to be limited to a primary data source (namely images or time series) and, in the more advanced approaches, some metadata. Yet with the growing use of wide-field, multiplexed observational resources, individual sources of interest often have a broad range of observational modes available. Here we construct an astronomical multimodal dataset and propose AstroM^3, a self-supervised pre-training approach that enables a model to learn from multiple modalities simultaneously. Specifically, we extend the CLIP (Contrastive Language-Image Pretraining) model to a trimodal setting, allowing the integration of time-series photometry data, spectra, and astrophysical metadata. In a fine-tuning supervised setting, our results demonstrate that CLIP pre-training improves classification performance for time-series photometry, where accuracy increases from 84.6% to 91.5%. Furthermore, CLIP boosts classification accuracy by up to 12.6% when the availability of labeled data is limited, showing the effectiveness of leveraging larger corpora of unlabeled data. In addition to fine-tuned classification, we can use the trained model in other downstream tasks that are not explicitly contemplated during the construction of the self-supervised model. In particular we show the efficacy of using the learned embeddings for misclassifications identification, similarity search, and anomaly detection. One surprising highlight is the "rediscovery" of Mira subtypes and two Rotational variable subclasses using manifold learning and dimension reduction algorithm. To our knowledge this is the first construction of an n>2 mode model in astronomy. Extensions to n>3 modes is naturally anticipated with this approach.

  • 2 authors
·
Nov 13, 2024

Thinking Like an Annotator: Generation of Dataset Labeling Instructions

Large-scale datasets are essential to modern day deep learning. Advocates argue that understanding these methods requires dataset transparency (e.g. "dataset curation, motivation, composition, collection process, etc..."). However, almost no one has suggested the release of the detailed definitions and visual category examples provided to annotators - information critical to understanding the structure of the annotations present in each dataset. These labels are at the heart of public datasets, yet few datasets include the instructions that were used to generate them. We introduce a new task, Labeling Instruction Generation, to address missing publicly available labeling instructions. In Labeling Instruction Generation, we take a reasonably annotated dataset and: 1) generate a set of examples that are visually representative of each category in the dataset; 2) provide a text label that corresponds to each of the examples. We introduce a framework that requires no model training to solve this task and includes a newly created rapid retrieval system that leverages a large, pre-trained vision and language model. This framework acts as a proxy to human annotators that can help to both generate a final labeling instruction set and evaluate its quality. Our framework generates multiple diverse visual and text representations of dataset categories. The optimized instruction set outperforms our strongest baseline across 5 folds by 7.06 mAP for NuImages and 12.9 mAP for COCO.

  • 5 authors
·
Jun 24, 2023 1

Code2Doc: A Quality-First Curated Dataset for Code Documentation

The performance of automatic code documentation generation models depends critically on the quality of the training data used for supervision. However, most existing code documentation datasets are constructed through large scale scraping of public repositories with limited quality control. As a result, they often contain noisy documentation, extensive duplication, and increasing contamination from AI generated content. These issues weaken the supervision signal available to learning-based models and complicate evaluation. We introduce Code2Doc, a quality-first curated dataset for function-level code documentation generation. Code2Doc consists of 13,358 high-quality function-documentation pairs extracted from widely used open-source repositories spanning five programming languages: Python, Java, TypeScript, JavaScript, and C++. The dataset is constructed using a four-stage curation pipeline that enforces documentation completeness and clarity, filters functions based on structural and complexity criteria, removes exact and near-duplicate code, and identifies documentation likely to be AI generated. Starting from 52,069 extracted candidates, only 25.6% satisfy all quality constraints. We provide a detailed analysis of the resulting dataset, which achieves a mean documentation quality score of 6.93 out of 10. Overall, 86.9% of samples contain explicit type annotations, and only 2.9% are flagged as potentially AI generated. Baseline experiments show that fine-tuning a large language model on Code2Doc yields relative improvements of 29.47% in BLEU and 24.04% in ROUGE-L over zero shot performance, despite the modest dataset size. We release both the dataset and the full curation pipeline to support reproducible research on automatic code documentation generation.

  • 2 authors
·
Dec 21, 2025

SCP-116K: A High-Quality Problem-Solution Dataset and a Generalized Pipeline for Automated Extraction in the Higher Education Science Domain

Recent breakthroughs in large language models (LLMs) exemplified by the impressive mathematical and scientific reasoning capabilities of the o1 model have spotlighted the critical importance of high-quality training data in advancing LLM performance across STEM disciplines. While the mathematics community has benefited from a growing body of curated datasets, the scientific domain at the higher education level has long suffered from a scarcity of comparable resources. To address this gap, we present SCP-116K, a new large-scale dataset of 116,756 high-quality problem-solution pairs, automatically extracted from heterogeneous sources using a streamlined and highly generalizable pipeline. Our approach involves stringent filtering to ensure the scientific rigor and educational level of the extracted materials, while maintaining adaptability for future expansions or domain transfers. By openly releasing both the dataset and the extraction pipeline, we seek to foster research on scientific reasoning, enable comprehensive performance evaluations of new LLMs, and lower the barrier to replicating the successes of advanced models like o1 in the broader science community. We believe SCP-116K will serve as a critical resource, catalyzing progress in high-level scientific reasoning tasks and promoting further innovations in LLM development. The dataset and code are publicly available at https://github.com/AQA6666/SCP-116K-open.

  • 8 authors
·
Jan 26, 2025

MacrOData: New Benchmarks of Thousands of Datasets for Tabular Outlier Detection

Quality benchmarks are essential for fairly and accurately tracking scientific progress and enabling practitioners to make informed methodological choices. Outlier detection (OD) on tabular data underpins numerous real-world applications, yet existing OD benchmarks remain limited. The prominent OD benchmark AdBench is the de facto standard in the literature, yet comprises only 57 datasets. In addition to other shortcomings discussed in this work, its small scale severely restricts diversity and statistical power. We introduce MacrOData, a large-scale benchmark suite for tabular OD comprising three carefully curated components: OddBench, with 790 datasets containing real-world semantic anomalies; OvrBench, with 856 datasets featuring real-world statistical outliers; and SynBench, with 800 synthetically generated datasets spanning diverse data priors and outlier archetypes. Owing to its scale and diversity, MacrOData enables comprehensive and statistically robust evaluation of tabular OD methods. Our benchmarks further satisfy several key desiderata: We provide standardized train/test splits for all datasets, public/private benchmark partitions with held-out test labels for the latter reserved toward an online leaderboard, and annotate our datasets with semantic metadata. We conduct extensive experiments across all benchmarks, evaluating a broad range of OD methods comprising classical, deep, and foundation models, over diverse hyperparameter configurations. We report detailed empirical findings, practical guidelines, as well as individual performances as references for future research. All benchmarks containing 2,446 datasets combined are open-sourced, along with a publicly accessible leaderboard hosted at https://huggingface.co/MacrOData-CMU.

  • 5 authors
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Feb 9

Toxicity of the Commons: Curating Open-Source Pre-Training Data

Open-source large language models are becoming increasingly available and popular among researchers and practitioners. While significant progress has been made on open-weight models, open training data is a practice yet to be adopted by the leading open-weight models creators. At the same time, there researchers are working to make language models safer. We propose a data curation pipeline to reduce harmful outputs by models trained on public domain data. There are unique challenges to working with public domain data, as these sources differ from web text in both form and content. Many sources are historical documents and are the result of Optical Character Recognition (OCR). Consequently, current state-of-the-art approaches to toxicity filtering are often infeasible or inappropriate for open data models. In this paper, we introduce a new fully open-source pipeline for open-data toxicity filtering. Our contributions are threefold. We create a custom training dataset, ToxicCommons, which is composed of texts which have been classified across five different dimensions (racial/origin-based, gender/sex-based, religious, ability-based discrimination, and violence). We use this dataset to train a custom classifier, Celadon, that can be used to detect toxic content in open data more efficiently at a larger scale. Finally, we describe the balanced approach to content filtration that optimizes safety filtering with respect to the filtered data available for training.

  • 4 authors
·
Oct 29, 2024 2

Quilt-1M: One Million Image-Text Pairs for Histopathology

Recent accelerations in multi-modal applications have been made possible with the plethora of image and text data available online. However, the scarcity of analogous data in the medical field, specifically in histopathology, has halted comparable progress. To enable similar representation learning for histopathology, we turn to YouTube, an untapped resource of videos, offering 1,087 hours of valuable educational histopathology videos from expert clinicians. From YouTube, we curate Quilt: a large-scale vision-language dataset consisting of 768,826 image and text pairs. Quilt was automatically curated using a mixture of models, including large language models, handcrafted algorithms, human knowledge databases, and automatic speech recognition. In comparison, the most comprehensive datasets curated for histopathology amass only around 200K samples. We combine Quilt with datasets from other sources, including Twitter, research papers, and the internet in general, to create an even larger dataset: Quilt-1M, with 1M paired image-text samples, marking it as the largest vision-language histopathology dataset to date. We demonstrate the value of Quilt-1M by fine-tuning a pre-trained CLIP model. Our model outperforms state-of-the-art models on both zero-shot and linear probing tasks for classifying new histopathology images across 13 diverse patch-level datasets of 8 different sub-pathologies and cross-modal retrieval tasks.

  • 8 authors
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Jun 19, 2023

The OxMat dataset: a multimodal resource for the development of AI-driven technologies in maternal and newborn child health

The rapid advancement of Artificial Intelligence (AI) in healthcare presents a unique opportunity for advancements in obstetric care, particularly through the analysis of cardiotocography (CTG) for fetal monitoring. However, the effectiveness of such technologies depends upon the availability of large, high-quality datasets that are suitable for machine learning. This paper introduces the Oxford Maternity (OxMat) dataset, the world's largest curated dataset of CTGs, featuring raw time series CTG data and extensive clinical data for both mothers and babies, which is ideally placed for machine learning. The OxMat dataset addresses the critical gap in women's health data by providing over 177,211 unique CTG recordings from 51,036 pregnancies, carefully curated and reviewed since 1991. The dataset also comprises over 200 antepartum, intrapartum and postpartum clinical variables, ensuring near-complete data for crucial outcomes such as stillbirth and acidaemia. While this dataset also covers the intrapartum stage, around 94% of the constituent CTGS are antepartum. This allows for a unique focus on the underserved antepartum period, in which early detection of at-risk fetuses can significantly improve health outcomes. Our comprehensive review of existing datasets reveals the limitations of current datasets: primarily, their lack of sufficient volume, detailed clinical data and antepartum data. The OxMat dataset lays a foundation for future AI-driven prenatal care, offering a robust resource for developing and testing algorithms aimed at improving maternal and fetal health outcomes.

  • 6 authors
·
Apr 10, 2024

Efficient Self-Supervised Learning for Earth Observation via Dynamic Dataset Curation

Self-supervised learning (SSL) has enabled the development of vision foundation models for Earth Observation (EO), demonstrating strong transferability across diverse remote sensing tasks. While prior work has focused on network architectures and training strategies, the role of dataset curation, especially in balancing and diversifying pre-training datasets, remains underexplored. In EO, this challenge is amplified by the redundancy and heavy-tailed distributions common in satellite imagery, which can lead to biased representations and inefficient training. In this work, we propose a dynamic dataset pruning strategy designed to improve SSL pre-training by maximizing dataset diversity and balance. Our method iteratively refines the training set without requiring a pre-existing feature extractor, making it well-suited for domains where curated datasets are limited or unavailable. We demonstrate our approach on the Sentinel-1 Wave Mode (WV) Synthetic Aperture Radar (SAR) archive, a challenging dataset dominated by ocean observations. We train models from scratch on the entire Sentinel-1 WV archive spanning 10 years. Across three downstream tasks, our results show that dynamic pruning improves both computational efficiency and representation quality, leading to stronger transferability. We also release the weights of Nereus-SAR-1, the first model in the Nereus family, a series of foundation models for ocean observation and analysis using SAR imagery, at github.com/galeio-research/nereus-sar-models/.

  • 5 authors
·
Apr 9, 2025

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

  • 34 authors
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Oct 6, 2023

Fine-T2I: An Open, Large-Scale, and Diverse Dataset for High-Quality T2I Fine-Tuning

High-quality and open datasets remain a major bottleneck for text-to-image (T2I) fine-tuning. Despite rapid progress in model architectures and training pipelines, most publicly available fine-tuning datasets suffer from low resolution, poor text-image alignment, or limited diversity, resulting in a clear performance gap between open research models and enterprise-grade models. In this work, we present Fine-T2I, a large-scale, high-quality, and fully open dataset for T2I fine-tuning. Fine-T2I spans 10 task combinations, 32 prompt categories, 11 visual styles, and 5 prompt templates, and combines synthetic images generated by strong modern models with carefully curated real images from professional photographers. All samples are rigorously filtered for text-image alignment, visual fidelity, and prompt quality, with over 95% of initial candidates removed. The final dataset contains over 6 million text-image pairs, around 2 TB on disk, approaching the scale of pretraining datasets while maintaining fine-tuning-level quality. Across a diverse set of pretrained diffusion and autoregressive models, fine-tuning on Fine-T2I consistently improves both generation quality and instruction adherence, as validated by human evaluation, visual comparison, and automatic metrics. We release Fine-T2I under an open license to help close the data gap in T2I fine-tuning in the open community.

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts

The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides, which are critical for the development of OER catalysts. To address this, we developed the OC22 dataset, consisting of 62,331 DFT relaxations (~9,854,504 single point calculations) across a range of oxide materials, coverages, and adsorbates. We define generalized total energy tasks that enable property prediction beyond adsorption energies; we test baseline performance of several graph neural networks; and we provide pre-defined dataset splits to establish clear benchmarks for future efforts. In the most general task, GemNet-OC sees a ~36% improvement in energy predictions when combining the chemically dissimilar OC20 and OC22 datasets via fine-tuning. Similarly, we achieved a ~19% improvement in total energy predictions on OC20 and a ~9% improvement in force predictions in OC22 when using joint training. We demonstrate the practical utility of a top performing model by capturing literature adsorption energies and important OER scaling relationships. We expect OC22 to provide an important benchmark for models seeking to incorporate intricate long-range electrostatic and magnetic interactions in oxide surfaces. Dataset and baseline models are open sourced, and a public leaderboard is available to encourage continued community developments on the total energy tasks and data.

  • 17 authors
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Jun 17, 2022

Towards Open-Ended Visual Scientific Discovery with Sparse Autoencoders

Scientific archives now contain hundreds of petabytes of data across genomics, ecology, climate, and molecular biology that could reveal undiscovered patterns if systematically analyzed at scale. Large-scale, weakly-supervised datasets in language and vision have driven the development of foundation models whose internal representations encode structure (patterns, co-occurrences and statistical regularities) beyond their training objectives. Most existing methods extract structure only for pre-specified targets; they excel at confirmation but do not support open-ended discovery of unknown patterns. We ask whether sparse autoencoders (SAEs) can enable open-ended feature discovery from foundation model representations. We evaluate this question in controlled rediscovery studies, where the learned SAE features are tested for alignment with semantic concepts on a standard segmentation benchmark and compared against strong label-free alternatives on concept-alignment metrics. Applied to ecological imagery, the same procedure surfaces fine-grained anatomical structure without access to segmentation or part labels, providing a scientific case study with ground-truth validation. While our experiments focus on vision with an ecology case study, the method is domain-agnostic and applicable to models in other sciences (e.g., proteins, genomics, weather). Our results indicate that sparse decomposition provides a practical instrument for exploring what scientific foundation models have learned, an important prerequisite for moving from confirmation to genuine discovery.

  • 4 authors
·
Nov 21, 2025

ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

  • 15 authors
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May 18, 2025

SR-CACO-2: A Dataset for Confocal Fluorescence Microscopy Image Super-Resolution

Confocal fluorescence microscopy is one of the most accessible and widely used imaging techniques for the study of biological processes. Scanning confocal microscopy allows the capture of high-quality images from 3D samples, yet suffers from well-known limitations such as photobleaching and phototoxicity of specimens caused by intense light exposure, which limits its use in some applications, especially for living cells. Cellular damage can be alleviated by changing imaging parameters to reduce light exposure, often at the expense of image quality. Machine/deep learning methods for single-image super-resolution (SISR) can be applied to restore image quality by upscaling lower-resolution (LR) images to produce high-resolution images (HR). These SISR methods have been successfully applied to photo-realistic images due partly to the abundance of publicly available data. In contrast, the lack of publicly available data partly limits their application and success in scanning confocal microscopy. In this paper, we introduce a large scanning confocal microscopy dataset named SR-CACO-2 that is comprised of low- and high-resolution image pairs marked for three different fluorescent markers. It allows the evaluation of performance of SISR methods on three different upscaling levels (X2, X4, X8). SR-CACO-2 contains the human epithelial cell line Caco-2 (ATCC HTB-37), and it is composed of 22 tiles that have been translated in the form of 9,937 image patches for experiments with SISR methods. Given the new SR-CACO-2 dataset, we also provide benchmarking results for 15 state-of-the-art methods that are representative of the main SISR families. Results show that these methods have limited success in producing high-resolution textures, indicating that SR-CACO-2 represents a challenging problem. Our dataset, code and pretrained weights are available: https://github.com/sbelharbi/sr-caco-2.

  • 6 authors
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Jun 13, 2024

Modeling PROTAC Degradation Activity with Machine Learning

PROTACs are a promising therapeutic modality that harnesses the cell's built-in degradation machinery to degrade specific proteins. Despite their potential, developing new PROTACs is challenging and requires significant domain expertise, time, and cost. Meanwhile, machine learning has transformed drug design and development. In this work, we present a strategy for curating open-source PROTAC data and an open-source deep learning tool for predicting the degradation activity of novel PROTAC molecules. The curated dataset incorporates important information such as pDC_{50}, D_{max}, E3 ligase type, POI amino acid sequence, and experimental cell type. Our model architecture leverages learned embeddings from pretrained machine learning models, in particular for encoding protein sequences and cell type information. We assessed the quality of the curated data and the generalization ability of our model architecture against new PROTACs and targets via three tailored studies, which we recommend other researchers to use in evaluating their degradation activity models. In each study, three models predict protein degradation in a majority vote setting, reaching a top test accuracy of 82.6% and 0.848 ROC AUC, and a test accuracy of 61% and 0.615 ROC AUC when generalizing to novel protein targets. Our results are not only comparable to state-of-the-art models for protein degradation prediction, but also part of an open-source implementation which is easily reproducible and less computationally complex than existing approaches.

  • 4 authors
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Jun 4, 2024

BIOSCAN-5M: A Multimodal Dataset for Insect Biodiversity

As part of an ongoing worldwide effort to comprehend and monitor insect biodiversity, this paper presents the BIOSCAN-5M Insect dataset to the machine learning community and establish several benchmark tasks. BIOSCAN-5M is a comprehensive dataset containing multi-modal information for over 5 million insect specimens, and it significantly expands existing image-based biological datasets by including taxonomic labels, raw nucleotide barcode sequences, assigned barcode index numbers, and geographical information. We propose three benchmark experiments to demonstrate the impact of the multi-modal data types on the classification and clustering accuracy. First, we pretrain a masked language model on the DNA barcode sequences of the BIOSCAN-5M dataset, and demonstrate the impact of using this large reference library on species- and genus-level classification performance. Second, we propose a zero-shot transfer learning task applied to images and DNA barcodes to cluster feature embeddings obtained from self-supervised learning, to investigate whether meaningful clusters can be derived from these representation embeddings. Third, we benchmark multi-modality by performing contrastive learning on DNA barcodes, image data, and taxonomic information. This yields a general shared embedding space enabling taxonomic classification using multiple types of information and modalities. The code repository of the BIOSCAN-5M Insect dataset is available at {https://github.com/zahrag/BIOSCAN-5M}

  • 13 authors
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Jun 18, 2024

Patherea: Cell Detection and Classification for the 2020s

This paper presents a Patherea, a framework for point-based cell detection and classification that provides a complete solution for developing and evaluating state-of-the-art approaches. We introduce a large-scale dataset collected to directly replicate a clinical workflow for Ki-67 proliferation index estimation and use it to develop an efficient point-based approach that directly predicts point-based predictions, without the need for intermediate representations. The proposed approach effectively utilizes point proposal candidates with the hybrid Hungarian matching strategy and a flexible architecture that enables the usage of various backbones and (pre)training strategies. We report state-of-the-art results on existing public datasets - Lizard, BRCA-M2C, BCData, and the newly proposed Patherea dataset. We show that the performance on existing public datasets is saturated and that the newly proposed Patherea dataset represents a significantly harder challenge for the recently proposed approaches. We also demonstrate the effectiveness of recently proposed pathology foundational models that our proposed approach can natively utilize and benefit from. We also revisit the evaluation protocol that is used in the broader field of cell detection and classification and identify the erroneous calculation of performance metrics. Patherea provides a benchmarking utility that addresses the identified issues and enables a fair comparison of different approaches. The dataset and the code will be publicly released upon acceptance.

  • 6 authors
·
Dec 20, 2024

Automated Extraction of Material Properties using LLM-based AI Agents

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first principles results, leaving experimental literature underexploited. We present an agentic, large language model (LLM)-driven workflow that autonomously extracts thermoelectric and structural-properties from about 10,000 full-text scientific articles. The pipeline integrates dynamic token allocation, zeroshot multi-agent extraction, and conditional table parsing to balance accuracy against computational cost. Benchmarking on 50 curated papers shows that GPT-4.1 achieves the highest accuracy (F1 = 0.91 for thermoelectric properties and 0.82 for structural fields), while GPT-4.1 Mini delivers nearly comparable performance (F1 = 0.89 and 0.81) at a fraction of the cost, enabling practical large scale deployment. Applying this workflow, we curated 27,822 temperature resolved property records with normalized units, spanning figure of merit (ZT), Seebeck coefficient, conductivity, resistivity, power factor, and thermal conductivity, together with structural attributes such as crystal class, space group, and doping strategy. Dataset analysis reproduces known thermoelectric trends, such as the superior performance of alloys over oxides and the advantage of p-type doping, while also surfacing broader structure-property correlations. To facilitate community access, we release an interactive web explorer with semantic filters, numeric queries, and CSV export. This study delivers the largest LLM-curated thermoelectric dataset to date, provides a reproducible and cost-profiled extraction pipeline, and establishes a foundation for scalable, data-driven materials discovery beyond thermoelectrics.

  • 2 authors
·
Sep 23, 2025

ATOM3D: Tasks On Molecules in Three Dimensions

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

  • 13 authors
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Dec 7, 2020

AntM^{2}C: A Large Scale Dataset For Multi-Scenario Multi-Modal CTR Prediction

Click-through rate (CTR) prediction is a crucial issue in recommendation systems. There has been an emergence of various public CTR datasets. However, existing datasets primarily suffer from the following limitations. Firstly, users generally click different types of items from multiple scenarios, and modeling from multiple scenarios can provide a more comprehensive understanding of users. Existing datasets only include data for the same type of items from a single scenario. Secondly, multi-modal features are essential in multi-scenario prediction as they address the issue of inconsistent ID encoding between different scenarios. The existing datasets are based on ID features and lack multi-modal features. Third, a large-scale dataset can provide a more reliable evaluation of models, fully reflecting the performance differences between models. The scale of existing datasets is around 100 million, which is relatively small compared to the real-world CTR prediction. To address these limitations, we propose AntM^{2}C, a Multi-Scenario Multi-Modal CTR dataset based on industrial data from Alipay. Specifically, AntM^{2}C provides the following advantages: 1) It covers CTR data of 5 different types of items, providing insights into the preferences of users for different items, including advertisements, vouchers, mini-programs, contents, and videos. 2) Apart from ID-based features, AntM^{2}C also provides 2 multi-modal features, raw text and image features, which can effectively establish connections between items with different IDs. 3) AntM^{2}C provides 1 billion CTR data with 200 features, including 200 million users and 6 million items. It is currently the largest-scale CTR dataset available. Based on AntM^{2}C, we construct several typical CTR tasks and provide comparisons with baseline methods. The dataset homepage is available at https://www.atecup.cn/home.

  • 13 authors
·
Aug 30, 2023

California Earthquake Dataset for Machine Learning and Cloud Computing

The San Andreas Fault system, known for its frequent seismic activity, provides an extensive dataset for earthquake studies. The region's well-instrumented seismic networks have been crucial in advancing research on earthquake statistics, physics, and subsurface Earth structures. In recent years, earthquake data from California has become increasingly valuable for deep learning applications, such as Generalized Phase Detection (GPD) for phase detection and polarity determination, and PhaseNet for phase arrival-time picking. The continuous accumulation of data, particularly those manually labeled by human analysts, serves as an essential resource for advancing both regional and global deep learning models. To support the continued development of machine learning and data mining studies, we have compiled a unified California Earthquake Event Dataset (CEED) that integrates seismic records from the Northern California Earthquake Data Center (NCEDC) and the Southern California Earthquake Data Center (SCEDC). The dataset includes both automatically and manually determined parameters such as earthquake origin time, source location, P/S phase arrivals, first-motion polarities, and ground motion intensity measurements. The dataset is organized in an event-based format organized by year spanning from 2000 to 2024, facilitating cross-referencing with event catalogs and enabling continuous updates in future years. This comprehensive open-access dataset is designed to support diverse applications including developing deep learning models, creating enhanced catalog products, and research into earthquake processes, fault zone structures, and seismic risks.

  • 10 authors
·
Feb 17, 2025