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Sep 11

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.

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.

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

The Data Provenance Initiative: A Large Scale Audit of Dataset Licensing & Attribution in AI

The race to train language models on vast, diverse, and inconsistently documented datasets has raised pressing concerns about the legal and ethical risks for practitioners. To remedy these practices threatening data transparency and understanding, we convene a multi-disciplinary effort between legal and machine learning experts to systematically audit and trace 1800+ text datasets. We develop tools and standards to trace the lineage of these datasets, from their source, creators, series of license conditions, properties, and subsequent use. Our landscape analysis highlights the sharp divides in composition and focus of commercially open vs closed datasets, with closed datasets monopolizing important categories: lower resource languages, more creative tasks, richer topic variety, newer and more synthetic training data. This points to a deepening divide in the types of data that are made available under different license conditions, and heightened implications for jurisdictional legal interpretations of copyright and fair use. We also observe frequent miscategorization of licenses on widely used dataset hosting sites, with license omission of 72%+ and error rates of 50%+. This points to a crisis in misattribution and informed use of the most popular datasets driving many recent breakthroughs. As a contribution to ongoing improvements in dataset transparency and responsible use, we release our entire audit, with an interactive UI, the Data Provenance Explorer, which allows practitioners to trace and filter on data provenance for the most popular open source finetuning data collections: www.dataprovenance.org.

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.

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.

DAPFAM: A Domain-Aware Patent Retrieval Dataset Aggregated at the Family Level

In the landscape of publicly available patent retrieval datasets, the need for explicit indomain and out-of-domain labeling, multi-jurisdiction coverage, balanced query domain representation and manageable sizes that support sub document level experiments on moderate computational resources is often overlooked. To address these gaps, we propose DAPFAM, a new open access domain-aware patent retrieval dataset constructed at the simple-family level. The dataset contains 1,247 domain balanced full text query families and 45,336 full text target families. The dataset is enriched by clear relevance judgments (forward/backward citations as positive links, random negatives), as well as explicit in-domain or out-of-domain relationships via a novel proposed labelling scheme based on via International Patent Classification (IPC) codes, resulting in 49,869 evaluation pairs. The dataset is multi jurisdictional, requires little to no preprocessing for retrieval evaluation, and remains of a size manageable for entities with limited ressources allowing for sub document level retrieval experiments without excessive computational costs. We describe our three-step data-curation pipeline, present comprehensive dataset statistics, and provide baseline experiments using lexical and neural retrieval methods. Our baseline experiments highlight significant challenges in crossdomain patent retrieval. The dataset will be publicly available (for now the access link is this repository: https://osf.io/vbyzd/?view_only=1a40242e0d1941a58aa854af3e50cf6b).

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.

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.

FSD50K: An Open Dataset of Human-Labeled Sound Events

Most existing datasets for sound event recognition (SER) are relatively small and/or domain-specific, with the exception of AudioSet, based on over 2M tracks from YouTube videos and encompassing over 500 sound classes. However, AudioSet is not an open dataset as its official release consists of pre-computed audio features. Downloading the original audio tracks can be problematic due to YouTube videos gradually disappearing and usage rights issues. To provide an alternative benchmark dataset and thus foster SER research, we introduce FSD50K, an open dataset containing over 51k audio clips totalling over 100h of audio manually labeled using 200 classes drawn from the AudioSet Ontology. The audio clips are licensed under Creative Commons licenses, making the dataset freely distributable (including waveforms). We provide a detailed description of the FSD50K creation process, tailored to the particularities of Freesound data, including challenges encountered and solutions adopted. We include a comprehensive dataset characterization along with discussion of limitations and key factors to allow its audio-informed usage. Finally, we conduct sound event classification experiments to provide baseline systems as well as insight on the main factors to consider when splitting Freesound audio data for SER. Our goal is to develop a dataset to be widely adopted by the community as a new open benchmark for SER research.

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.

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/

DCA-Bench: A Benchmark for Dataset Curation Agents

The quality of datasets plays an increasingly crucial role in the research and development of modern artificial intelligence (AI). Despite the proliferation of open dataset platforms nowadays, data quality issues, such as insufficient documentation, inaccurate annotations, and ethical concerns, remain common in datasets widely used in AI. Furthermore, these issues are often subtle and difficult to be detected by rule-based scripts, requiring expensive manual identification and verification by dataset users or maintainers. With the increasing capability of large language models (LLMs), it is promising to streamline the curation of datasets with LLM agents. In this work, as the initial step towards this goal, we propose a dataset curation agent benchmark, DCA-Bench, to measure LLM agents' capability of detecting hidden dataset quality issues. Specifically, we collect diverse real-world dataset quality issues from eight open dataset platforms as a testbed. Additionally, to establish an automatic pipeline for evaluating the success of LLM agents, which requires a nuanced understanding of the agent outputs, we implement a dedicated Evaluator using another LLM agent. We demonstrate that the LLM-based Evaluator empirically aligns well with human evaluation, allowing reliable automatic evaluation on the proposed benchmark. We further conduct experiments on several baseline LLM agents on the proposed benchmark and demonstrate the complexity of the task, indicating that applying LLMs to real-world dataset curation still requires further in-depth exploration and innovation. Finally, the proposed benchmark can also serve as a testbed for measuring the capability of LLMs in problem discovery rather than just problem-solving. The benchmark suite is available at https://github.com/TRAIS-Lab/dca-bench.

DatasetResearch: Benchmarking Agent Systems for Demand-Driven Dataset Discovery

The rapid advancement of large language models has fundamentally shifted the bottleneck in AI development from computational power to data availability-with countless valuable datasets remaining hidden across specialized repositories, research appendices, and domain platforms. As reasoning capabilities and deep research methodologies continue to evolve, a critical question emerges: can AI agents transcend conventional search to systematically discover any dataset that meets specific user requirements, enabling truly autonomous demand-driven data curation? We introduce DatasetResearch, the first comprehensive benchmark evaluating AI agents' ability to discover and synthesize datasets from 208 real-world demands across knowledge-intensive and reasoning-intensive tasks. Our tri-dimensional evaluation framework reveals a stark reality: even advanced deep research systems achieve only 22% score on our challenging DatasetResearch-pro subset, exposing the vast gap between current capabilities and perfect dataset discovery. Our analysis uncovers a fundamental dichotomy-search agents excel at knowledge tasks through retrieval breadth, while synthesis agents dominate reasoning challenges via structured generation-yet both catastrophically fail on "corner cases" outside existing distributions. These findings establish the first rigorous baseline for dataset discovery agents and illuminate the path toward AI systems capable of finding any dataset in the digital universe. Our benchmark and comprehensive analysis provide the foundation for the next generation of self-improving AI systems and are publicly available at https://github.com/GAIR-NLP/DatasetResearch.

RedPajama: an Open Dataset for Training Large Language Models

Large language models are increasingly becoming a cornerstone technology in artificial intelligence, the sciences, and society as a whole, yet the optimal strategies for dataset composition and filtering remain largely elusive. Many of the top-performing models lack transparency in their dataset curation and model development processes, posing an obstacle to the development of fully open language models. In this paper, we identify three core data-related challenges that must be addressed to advance open-source language models. These include (1) transparency in model development, including the data curation process, (2) access to large quantities of high-quality data, and (3) availability of artifacts and metadata for dataset curation and analysis. To address these challenges, we release RedPajama-V1, an open reproduction of the LLaMA training dataset. In addition, we release RedPajama-V2, a massive web-only dataset consisting of raw, unfiltered text data together with quality signals and metadata. Together, the RedPajama datasets comprise over 100 trillion tokens spanning multiple domains and with their quality signals facilitate the filtering of data, aiming to inspire the development of numerous new datasets. To date, these datasets have already been used in the training of strong language models used in production, such as Snowflake Arctic, Salesforce's XGen and AI2's OLMo. To provide insight into the quality of RedPajama, we present a series of analyses and ablation studies with decoder-only language models with up to 1.6B parameters. Our findings demonstrate how quality signals for web data can be effectively leveraged to curate high-quality subsets of the dataset, underscoring the potential of RedPajama to advance the development of transparent and high-performing language models at scale.

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.

Large Language Models and Synthetic Data for Monitoring Dataset Mentions in Research Papers

Tracking how data is mentioned and used in research papers provides critical insights for improving data discoverability, quality, and production. However, manually identifying and classifying dataset mentions across vast academic literature is resource-intensive and not scalable. This paper presents a machine learning framework that automates dataset mention detection across research domains by leveraging large language models (LLMs), synthetic data, and a two-stage fine-tuning process. We employ zero-shot extraction from research papers, an LLM-as-a-Judge for quality assessment, and a reasoning agent for refinement to generate a weakly supervised synthetic dataset. The Phi-3.5-mini instruct model is pre-fine-tuned on this dataset, followed by fine-tuning on a manually annotated subset. At inference, a ModernBERT-based classifier efficiently filters dataset mentions, reducing computational overhead while maintaining high recall. Evaluated on a held-out manually annotated sample, our fine-tuned model outperforms NuExtract-v1.5 and GLiNER-large-v2.1 in dataset extraction accuracy. Our results highlight how LLM-generated synthetic data can effectively address training data scarcity, improving generalization in low-resource settings. This framework offers a pathway toward scalable monitoring of dataset usage, enhancing transparency, and supporting researchers, funders, and policymakers in identifying data gaps and strengthening data accessibility for informed decision-making.

Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

IndicLLMSuite: A Blueprint for Creating Pre-training and Fine-Tuning Datasets for Indian Languages

Despite the considerable advancements in English LLMs, the progress in building comparable models for other languages has been hindered due to the scarcity of tailored resources. Our work aims to bridge this divide by introducing an expansive suite of resources specifically designed for the development of Indic LLMs, covering 22 languages, containing a total of 251B tokens and 74.8M instruction-response pairs. Recognizing the importance of both data quality and quantity, our approach combines highly curated manually verified data, unverified yet valuable data, and synthetic data. We build a clean, open-source pipeline for curating pre-training data from diverse sources, including websites, PDFs, and videos, incorporating best practices for crawling, cleaning, flagging, and deduplication. For instruction-fine tuning, we amalgamate existing Indic datasets, translate/transliterate English datasets into Indian languages, and utilize LLaMa2 and Mixtral models to create conversations grounded in articles from Indian Wikipedia and Wikihow. Additionally, we address toxicity alignment by generating toxic prompts for multiple scenarios and then generate non-toxic responses by feeding these toxic prompts to an aligned LLaMa2 model. We hope that the datasets, tools, and resources released as a part of this work will not only propel the research and development of Indic LLMs but also establish an open-source blueprint for extending such efforts to other languages. The data and other artifacts created as part of this work are released with permissive licenses.

Valentine: Evaluating Matching Techniques for Dataset Discovery

Data scientists today search large data lakes to discover and integrate datasets. In order to bring together disparate data sources, dataset discovery methods rely on some form of schema matching: the process of establishing correspondences between datasets. Traditionally, schema matching has been used to find matching pairs of columns between a source and a target schema. However, the use of schema matching in dataset discovery methods differs from its original use. Nowadays schema matching serves as a building block for indicating and ranking inter-dataset relationships. Surprisingly, although a discovery method's success relies highly on the quality of the underlying matching algorithms, the latest discovery methods employ existing schema matching algorithms in an ad-hoc fashion due to the lack of openly-available datasets with ground truth, reference method implementations, and evaluation metrics. In this paper, we aim to rectify the problem of evaluating the effectiveness and efficiency of schema matching methods for the specific needs of dataset discovery. To this end, we propose Valentine, an extensible open-source experiment suite to execute and organize large-scale automated matching experiments on tabular data. Valentine includes implementations of seminal schema matching methods that we either implemented from scratch (due to absence of open source code) or imported from open repositories. The contributions of Valentine are: i) the definition of four schema matching scenarios as encountered in dataset discovery methods, ii) a principled dataset fabrication process tailored to the scope of dataset discovery methods and iii) the most comprehensive evaluation of schema matching techniques to date, offering insight on the strengths and weaknesses of existing techniques, that can serve as a guide for employing schema matching in future dataset discovery methods.

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.

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.

POINTS: Improving Your Vision-language Model with Affordable Strategies

In recent years, vision-language models have made significant strides, excelling in tasks like optical character recognition and geometric problem-solving. However, several critical issues remain: 1) Proprietary models often lack transparency about their architectures, while open-source models need more detailed ablations of their training strategies. 2) Pre-training data in open-source works is under-explored, with datasets added empirically, making the process cumbersome. 3) Fine-tuning often focuses on adding datasets, leading to diminishing returns. To address these issues, we propose the following contributions: 1) We trained a robust baseline model using the latest advancements in vision-language models, introducing effective improvements and conducting comprehensive ablation and validation for each technique. 2) Inspired by recent work on large language models, we filtered pre-training data using perplexity, selecting the lowest perplexity data for training. This approach allowed us to train on a curated 1M dataset, achieving competitive performance. 3) During visual instruction tuning, we used model soup on different datasets when adding more datasets yielded marginal improvements. These innovations resulted in a 9B parameter model that performs competitively with state-of-the-art models. Our strategies are efficient and lightweight, making them easily adoptable by the community.

MegaScience: Pushing the Frontiers of Post-Training Datasets for Science Reasoning

Scientific reasoning is critical for developing AI scientists and supporting human researchers in advancing the frontiers of natural science discovery. However, the open-source community has primarily focused on mathematics and coding while neglecting the scientific domain, largely due to the absence of open, large-scale, high-quality, verifiable scientific reasoning datasets. To bridge this gap, we first present TextbookReasoning, an open dataset featuring truthful reference answers extracted from 12k university-level scientific textbooks, comprising 650k reasoning questions spanning 7 scientific disciplines. We further introduce MegaScience, a large-scale mixture of high-quality open-source datasets totaling 1.25 million instances, developed through systematic ablation studies that evaluate various data selection methodologies to identify the optimal subset for each publicly available scientific dataset. Meanwhile, we build a comprehensive evaluation system covering diverse subjects and question types across 15 benchmarks, incorporating comprehensive answer extraction strategies to ensure accurate evaluation metrics. Our experiments demonstrate that our datasets achieve superior performance and training efficiency with more concise response lengths compared to existing open-source scientific datasets. Furthermore, we train Llama3.1, Qwen2.5, and Qwen3 series base models on MegaScience, which significantly outperform the corresponding official instruct models in average performance. In addition, MegaScience exhibits greater effectiveness for larger and stronger models, suggesting a scaling benefit for scientific tuning. We release our data curation pipeline, evaluation system, datasets, and seven trained models to the community to advance scientific reasoning research.

Exploring the Potential of AI-Generated Synthetic Datasets: A Case Study on Telematics Data with ChatGPT

This research delves into the construction and utilization of synthetic datasets, specifically within the telematics sphere, leveraging OpenAI's powerful language model, ChatGPT. Synthetic datasets present an effective solution to challenges pertaining to data privacy, scarcity, and control over variables - characteristics that make them particularly valuable for research pursuits. The utility of these datasets, however, largely depends on their quality, measured through the lenses of diversity, relevance, and coherence. To illustrate this data creation process, a hands-on case study is conducted, focusing on the generation of a synthetic telematics dataset. The experiment involved an iterative guidance of ChatGPT, progressively refining prompts and culminating in the creation of a comprehensive dataset for a hypothetical urban planning scenario in Columbus, Ohio. Upon generation, the synthetic dataset was subjected to an evaluation, focusing on the previously identified quality parameters and employing descriptive statistics and visualization techniques for a thorough analysis. Despite synthetic datasets not serving as perfect replacements for actual world data, their potential in specific use-cases, when executed with precision, is significant. This research underscores the potential of AI models like ChatGPT in enhancing data availability for complex sectors like telematics, thus paving the way for a myriad of new research opportunities.

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.

Molmo and PixMo: Open Weights and Open Data for State-of-the-Art Multimodal Models

Today's most advanced multimodal models remain proprietary. The strongest open-weight models rely heavily on synthetic data from proprietary VLMs to achieve good performance, effectively distilling these closed models into open ones. As a result, the community is still missing foundational knowledge about how to build performant VLMs from scratch. We present Molmo, a new family of VLMs that are state-of-the-art in their class of openness. Our key innovation is a novel, highly detailed image caption dataset collected entirely from human annotators using speech-based descriptions. To enable a wide array of user interactions, we also introduce a diverse dataset mixture for fine-tuning that includes in-the-wild Q&A and innovative 2D pointing data. The success of our approach relies on careful choices for the model architecture details, a well-tuned training pipeline, and, most critically, the quality of our newly collected datasets, all of which will be released. The best-in-class 72B model within the Molmo family not only outperforms others in the class of open weight and data models but also compares favorably against proprietary systems like GPT-4o, Claude 3.5, and Gemini 1.5 on both academic benchmarks and human evaluation. We will be releasing all of our model weights, captioning and fine-tuning data, and source code in the near future. Select model weights, inference code, and demo are available at https://molmo.allenai.org.

SciKnowEval: Evaluating Multi-level Scientific Knowledge of Large Language Models

The burgeoning utilization of Large Language Models (LLMs) in scientific research necessitates advanced benchmarks capable of evaluating their understanding and application of scientific knowledge comprehensively. To address this need, we introduce the SciKnowEval benchmark, a novel framework that systematically evaluates LLMs across five progressive levels of scientific knowledge: studying extensively, inquiring earnestly, thinking profoundly, discerning clearly, and practicing assiduously. These levels aim to assess the breadth and depth of scientific knowledge in LLMs, including knowledge coverage, inquiry and exploration capabilities, reflection and reasoning abilities, ethic and safety considerations, as well as practice proficiency. Specifically, we take biology and chemistry as the two instances of SciKnowEval and construct a dataset encompassing 50K multi-level scientific problems and solutions. By leveraging this dataset, we benchmark 20 leading open-source and proprietary LLMs using zero-shot and few-shot prompting strategies. The results reveal that despite achieving state-of-the-art performance, the proprietary LLMs still have considerable room for improvement, particularly in addressing scientific computations and applications. We anticipate that SciKnowEval will establish a comprehensive standard for benchmarking LLMs in science research and discovery, and promote the development of LLMs that integrate scientific knowledge with strong safety awareness. The dataset and code are publicly available at https://github.com/hicai-zju/sciknoweval .

BLADE: Benchmarking Language Model Agents for Data-Driven Science

Data-driven scientific discovery requires the iterative integration of scientific domain knowledge, statistical expertise, and an understanding of data semantics to make nuanced analytical decisions, e.g., about which variables, transformations, and statistical models to consider. LM-based agents equipped with planning, memory, and code execution capabilities have the potential to support data-driven science. However, evaluating agents on such open-ended tasks is challenging due to multiple valid approaches, partially correct steps, and different ways to express the same decisions. To address these challenges, we present BLADE, a benchmark to automatically evaluate agents' multifaceted approaches to open-ended research questions. BLADE consists of 12 datasets and research questions drawn from existing scientific literature, with ground truth collected from independent analyses by expert data scientists and researchers. To automatically evaluate agent responses, we developed corresponding computational methods to match different representations of analyses to this ground truth. Though language models possess considerable world knowledge, our evaluation shows that they are often limited to basic analyses. However, agents capable of interacting with the underlying data demonstrate improved, but still non-optimal, diversity in their analytical decision making. Our work enables the evaluation of agents for data-driven science and provides researchers deeper insights into agents' analysis approaches.

PeaTMOSS: A Dataset and Initial Analysis of Pre-Trained Models in Open-Source Software

The development and training of deep learning models have become increasingly costly and complex. Consequently, software engineers are adopting pre-trained models (PTMs) for their downstream applications. The dynamics of the PTM supply chain remain largely unexplored, signaling a clear need for structured datasets that document not only the metadata but also the subsequent applications of these models. Without such data, the MSR community cannot comprehensively understand the impact of PTM adoption and reuse. This paper presents the PeaTMOSS dataset, which comprises metadata for 281,638 PTMs and detailed snapshots for all PTMs with over 50 monthly downloads (14,296 PTMs), along with 28,575 open-source software repositories from GitHub that utilize these models. Additionally, the dataset includes 44,337 mappings from 15,129 downstream GitHub repositories to the 2,530 PTMs they use. To enhance the dataset's comprehensiveness, we developed prompts for a large language model to automatically extract model metadata, including the model's training datasets, parameters, and evaluation metrics. Our analysis of this dataset provides the first summary statistics for the PTM supply chain, showing the trend of PTM development and common shortcomings of PTM package documentation. Our example application reveals inconsistencies in software licenses across PTMs and their dependent projects. PeaTMOSS lays the foundation for future research, offering rich opportunities to investigate the PTM supply chain. We outline mining opportunities on PTMs, their downstream usage, and cross-cutting questions.

Machine Learning for Shipwreck Segmentation from Side Scan Sonar Imagery: Dataset and Benchmark

Open-source benchmark datasets have been a critical component for advancing machine learning for robot perception in terrestrial applications. Benchmark datasets enable the widespread development of state-of-the-art machine learning methods, which require large datasets for training, validation, and thorough comparison to competing approaches. Underwater environments impose several operational challenges that hinder efforts to collect large benchmark datasets for marine robot perception. Furthermore, a low abundance of targets of interest relative to the size of the search space leads to increased time and cost required to collect useful datasets for a specific task. As a result, there is limited availability of labeled benchmark datasets for underwater applications. We present the AI4Shipwrecks dataset, which consists of 24 distinct shipwreck sites totaling 286 high-resolution labeled side scan sonar images to advance the state-of-the-art in autonomous sonar image understanding. We leverage the unique abundance of targets in Thunder Bay National Marine Sanctuary in Lake Huron, MI, to collect and compile a sonar imagery benchmark dataset through surveys with an autonomous underwater vehicle (AUV). We consulted with expert marine archaeologists for the labeling of robotically gathered data. We then leverage this dataset to perform benchmark experiments for comparison of state-of-the-art supervised segmentation methods, and we present insights on opportunities and open challenges for the field. The dataset and benchmarking tools will be released as an open-source benchmark dataset to spur innovation in machine learning for Great Lakes and ocean exploration. The dataset and accompanying software are available at https://umfieldrobotics.github.io/ai4shipwrecks/.

Alloprof: a new French question-answer education dataset and its use in an information retrieval case study

Teachers and students are increasingly relying on online learning resources to supplement the ones provided in school. This increase in the breadth and depth of available resources is a great thing for students, but only provided they are able to find answers to their queries. Question-answering and information retrieval systems have benefited from public datasets to train and evaluate their algorithms, but most of these datasets have been in English text written by and for adults. We introduce a new public French question-answering dataset collected from Alloprof, a Quebec-based primary and high-school help website, containing 29 349 questions and their explanations in a variety of school subjects from 10 368 students, with more than half of the explanations containing links to other questions or some of the 2 596 reference pages on the website. We also present a case study of this dataset in an information retrieval task. This dataset was collected on the Alloprof public forum, with all questions verified for their appropriateness and the explanations verified both for their appropriateness and their relevance to the question. To predict relevant documents, architectures using pre-trained BERT models were fine-tuned and evaluated. This dataset will allow researchers to develop question-answering, information retrieval and other algorithms specifically for the French speaking education context. Furthermore, the range of language proficiency, images, mathematical symbols and spelling mistakes will necessitate algorithms based on a multimodal comprehension. The case study we present as a baseline shows an approach that relies on recent techniques provides an acceptable performance level, but more work is necessary before it can reliably be used and trusted in a production setting.

Automated Review Generation Method Based on Large Language Models

Literature research, vital for scientific work, faces the challenge of the surging torrent of information in the vast ocean of literature exceeding researchers' processing capabilities. To address this issue, we present an automated review generation method based on Large Language Models (LLMs), aimed at overcoming efficiency bottlenecks in literature processing and reducing cognitive load. Our statistically validated evaluation framework demonstrates that the generated reviews match or exceed manual quality, offering broad applicability across research fields due to minimal domain knowledge requirements. In a case study on propane dehydrogenation (PDH) catalysts, our method swiftly analyzed 343 articles, averaging seconds per article per LLM account, producing comprehensive reviews spanning 35 topics. Extended analysis of 1041 articles provided deep insights into catalysts' composition, structure, and performance. Recognizing LLMs' hallucinations, we implemented a multi-layered quality control strategy, effectively mitigating risks and ensuring reliability, as quantitatively demonstrated through manual verification. Expert verification confirms the accuracy and citation integrity of generated reviews, demonstrating LLM hallucination risks reduced to below 0.5\% with over 95\% confidence. Released Windows application enables one-click review generation, aiding researchers in tracking advancements and recommending literature. This approach showcases LLMs' role in enhancing scientific research productivity and sets the stage for further exploration.

Datasheets Aren't Enough: DataRubrics for Automated Quality Metrics and Accountability

High-quality datasets are fundamental to training and evaluating machine learning models, yet their creation-especially with accurate human annotations-remains a significant challenge. Many dataset paper submissions lack originality, diversity, or rigorous quality control, and these shortcomings are often overlooked during peer review. Submissions also frequently omit essential details about dataset construction and properties. While existing tools such as datasheets aim to promote transparency, they are largely descriptive and do not provide standardized, measurable methods for evaluating data quality. Similarly, metadata requirements at conferences promote accountability but are inconsistently enforced. To address these limitations, this position paper advocates for the integration of systematic, rubric-based evaluation metrics into the dataset review process-particularly as submission volumes continue to grow. We also explore scalable, cost-effective methods for synthetic data generation, including dedicated tools and LLM-as-a-judge approaches, to support more efficient evaluation. As a call to action, we introduce DataRubrics, a structured framework for assessing the quality of both human- and model-generated datasets. Leveraging recent advances in LLM-based evaluation, DataRubrics offers a reproducible, scalable, and actionable solution for dataset quality assessment, enabling both authors and reviewers to uphold higher standards in data-centric research. We also release code to support reproducibility of LLM-based evaluations at https://github.com/datarubrics/datarubrics.

Salamandra Technical Report

This work introduces Salamandra, a suite of open-source decoder-only large language models available in three different sizes: 2, 7, and 40 billion parameters. The models were trained from scratch on highly multilingual data that comprises text in 35 European languages and code. Our carefully curated corpus is made exclusively from open-access data compiled from a wide variety of sources. Along with the base models, supplementary checkpoints that were fine-tuned on public-domain instruction data are also released for chat applications. Additionally, we also share our preliminary experiments on multimodality, which serve as proof-of-concept to showcase potential applications for the Salamandra family. Our extensive evaluations on multilingual benchmarks reveal that Salamandra has strong capabilities, achieving competitive performance when compared to similarly sized open-source models. We provide comprehensive evaluation results both on standard downstream tasks as well as key aspects related to bias and safety.With this technical report, we intend to promote open science by sharing all the details behind our design choices, data curation strategy and evaluation methodology. In addition to that, we deviate from the usual practice by making our training and evaluation scripts publicly accessible. We release all models under a permissive Apache 2.0 license in order to foster future research and facilitate commercial use, thereby contributing to the open-source ecosystem of large language models.

EdNet: A Large-Scale Hierarchical Dataset in Education

With advances in Artificial Intelligence in Education (AIEd) and the ever-growing scale of Interactive Educational Systems (IESs), data-driven approach has become a common recipe for various tasks such as knowledge tracing and learning path recommendation. Unfortunately, collecting real students' interaction data is often challenging, which results in the lack of public large-scale benchmark dataset reflecting a wide variety of student behaviors in modern IESs. Although several datasets, such as ASSISTments, Junyi Academy, Synthetic and STATICS, are publicly available and widely used, they are not large enough to leverage the full potential of state-of-the-art data-driven models and limits the recorded behaviors to question-solving activities. To this end, we introduce EdNet, a large-scale hierarchical dataset of diverse student activities collected by Santa, a multi-platform self-study solution equipped with artificial intelligence tutoring system. EdNet contains 131,441,538 interactions from 784,309 students collected over more than 2 years, which is the largest among the ITS datasets released to the public so far. Unlike existing datasets, EdNet provides a wide variety of student actions ranging from question-solving to lecture consumption and item purchasing. Also, EdNet has a hierarchical structure where the student actions are divided into 4 different levels of abstractions. The features of EdNet are domain-agnostic, allowing EdNet to be extended to different domains easily. The dataset is publicly released under Creative Commons Attribution-NonCommercial 4.0 International license for research purposes. We plan to host challenges in multiple AIEd tasks with EdNet to provide a common ground for the fair comparison between different state of the art models and encourage the development of practical and effective methods.

DiscoveryBench: Towards Data-Driven Discovery with Large Language Models

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we present DiscoveryBench, the first comprehensive benchmark that formalizes the multi-step process of data-driven discovery. The benchmark is designed to systematically assess current model capabilities in discovery tasks and provide a useful resource for improving them. Our benchmark contains 264 tasks collected across 6 diverse domains, such as sociology and engineering, by manually deriving discovery workflows from published papers to approximate the real-world challenges faced by researchers, where each task is defined by a dataset, its metadata, and a discovery goal in natural language. We additionally provide 903 synthetic tasks to conduct controlled evaluations across task complexity. Furthermore, our structured formalism of data-driven discovery enables a facet-based evaluation that provides useful insights into different failure modes. We evaluate several popular LLM-based reasoning frameworks using both open and closed LLMs as baselines on DiscoveryBench and find that even the best system scores only 25%. Our benchmark, thus, illustrates the challenges in autonomous data-driven discovery and serves as a valuable resource for the community to make progress.

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.

Coreset Sampling from Open-Set for Fine-Grained Self-Supervised Learning

Deep learning in general domains has constantly been extended to domain-specific tasks requiring the recognition of fine-grained characteristics. However, real-world applications for fine-grained tasks suffer from two challenges: a high reliance on expert knowledge for annotation and necessity of a versatile model for various downstream tasks in a specific domain (e.g., prediction of categories, bounding boxes, or pixel-wise annotations). Fortunately, the recent self-supervised learning (SSL) is a promising approach to pretrain a model without annotations, serving as an effective initialization for any downstream tasks. Since SSL does not rely on the presence of annotation, in general, it utilizes the large-scale unlabeled dataset, referred to as an open-set. In this sense, we introduce a novel Open-Set Self-Supervised Learning problem under the assumption that a large-scale unlabeled open-set is available, as well as the fine-grained target dataset, during a pretraining phase. In our problem setup, it is crucial to consider the distribution mismatch between the open-set and target dataset. Hence, we propose SimCore algorithm to sample a coreset, the subset of an open-set that has a minimum distance to the target dataset in the latent space. We demonstrate that SimCore significantly improves representation learning performance through extensive experimental settings, including eleven fine-grained datasets and seven open-sets in various downstream tasks.

Datasets for Large Language Models: A Comprehensive Survey

This paper embarks on an exploration into the Large Language Model (LLM) datasets, which play a crucial role in the remarkable advancements of LLMs. The datasets serve as the foundational infrastructure analogous to a root system that sustains and nurtures the development of LLMs. Consequently, examination of these datasets emerges as a critical topic in research. In order to address the current lack of a comprehensive overview and thorough analysis of LLM datasets, and to gain insights into their current status and future trends, this survey consolidates and categorizes the fundamental aspects of LLM datasets from five perspectives: (1) Pre-training Corpora; (2) Instruction Fine-tuning Datasets; (3) Preference Datasets; (4) Evaluation Datasets; (5) Traditional Natural Language Processing (NLP) Datasets. The survey sheds light on the prevailing challenges and points out potential avenues for future investigation. Additionally, a comprehensive review of the existing available dataset resources is also provided, including statistics from 444 datasets, covering 8 language categories and spanning 32 domains. Information from 20 dimensions is incorporated into the dataset statistics. The total data size surveyed surpasses 774.5 TB for pre-training corpora and 700M instances for other datasets. We aim to present the entire landscape of LLM text datasets, serving as a comprehensive reference for researchers in this field and contributing to future studies. Related resources are available at: https://github.com/lmmlzn/Awesome-LLMs-Datasets.

Android in the Wild: A Large-Scale Dataset for Android Device Control

There is a growing interest in device-control systems that can interpret human natural language instructions and execute them on a digital device by directly controlling its user interface. We present a dataset for device-control research, Android in the Wild (AITW), which is orders of magnitude larger than current datasets. The dataset contains human demonstrations of device interactions, including the screens and actions, and corresponding natural language instructions. It consists of 715k episodes spanning 30k unique instructions, four versions of Android (v10-13),and eight device types (Pixel 2 XL to Pixel 6) with varying screen resolutions. It contains multi-step tasks that require semantic understanding of language and visual context. This dataset poses a new challenge: actions available through the user interface must be inferred from their visual appearance. And, instead of simple UI element-based actions, the action space consists of precise gestures (e.g., horizontal scrolls to operate carousel widgets). We organize our dataset to encourage robustness analysis of device-control systems, i.e., how well a system performs in the presence of new task descriptions, new applications, or new platform versions. We develop two agents and report performance across the dataset. The dataset is available at https://github.com/google-research/google-research/tree/master/android_in_the_wild.

The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy molecular screening campaigns to explore vast regions of chemical space and facilitate ab initio simulations at sizes and time scales that were previously inaccessible. However, a fundamental challenge to creating ML models that perform well across molecular chemistry is the lack of comprehensive data for training. Despite substantial efforts in data generation, no large-scale molecular dataset exists that combines broad chemical diversity with a high level of accuracy. To address this gap, Meta FAIR introduces Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the omegaB97M-V/def2-TZVPD level of theory, representing billions of CPU core-hours of compute. OMol25 uniquely blends elemental, chemical, and structural diversity including: 83 elements, a wide-range of intra- and intermolecular interactions, explicit solvation, variable charge/spin, conformers, and reactive structures. There are ~83M unique molecular systems in OMol25 covering small molecules, biomolecules, metal complexes, and electrolytes, including structures obtained from existing datasets. OMol25 also greatly expands on the size of systems typically included in DFT datasets, with systems of up to 350 atoms. In addition to the public release of the data, we provide baseline models and a comprehensive set of model evaluations to encourage community engagement in developing the next-generation ML models for molecular chemistry.

Data Filtering Networks

Large training sets have become a cornerstone of machine learning and are the foundation for recent advances in language modeling and multimodal learning. While data curation for pre-training is often still ad-hoc, one common paradigm is to first collect a massive pool of data from the Web and then filter this candidate pool down to an actual training set via various heuristics. In this work, we study the problem of learning a data filtering network (DFN) for this second step of filtering a large uncurated dataset. Our key finding is that the quality of a network for filtering is distinct from its performance on downstream tasks: for instance, a model that performs well on ImageNet can yield worse training sets than a model with low ImageNet accuracy that is trained on a small amount of high-quality data. Based on our insights, we construct new data filtering networks that induce state-of-the-art image-text datasets. Specifically, our best performing dataset DFN-5B enables us to train state-of-the-art models for their compute budgets: among other improvements on a variety of tasks, a ViT-H trained on our dataset achieves 83.0% zero-shot transfer accuracy on ImageNet, out-performing models trained on other datasets such as LAION-2B, DataComp-1B, or OpenAI's WIT. In order to facilitate further research in dataset design, we also release a new 2 billion example dataset DFN-2B and show that high performance data filtering networks can be trained from scratch using only publicly available data.

MASSW: A New Dataset and Benchmark Tasks for AI-Assisted Scientific Workflows

Scientific innovation relies on detailed workflows, which include critical steps such as analyzing literature, generating ideas, validating these ideas, interpreting results, and inspiring follow-up research. However, scientific publications that document these workflows are extensive and unstructured. This makes it difficult for both human researchers and AI systems to effectively navigate and explore the space of scientific innovation. To address this issue, we introduce MASSW, a comprehensive text dataset on Multi-Aspect Summarization of Scientific Workflows. MASSW includes more than 152,000 peer-reviewed publications from 17 leading computer science conferences spanning the past 50 years. Using Large Language Models (LLMs), we automatically extract five core aspects from these publications -- context, key idea, method, outcome, and projected impact -- which correspond to five key steps in the research workflow. These structured summaries facilitate a variety of downstream tasks and analyses. The quality of the LLM-extracted summaries is validated by comparing them with human annotations. We demonstrate the utility of MASSW through multiple novel machine-learning tasks that can be benchmarked using this new dataset, which make various types of predictions and recommendations along the scientific workflow. MASSW holds significant potential for researchers to create and benchmark new AI methods for optimizing scientific workflows and fostering scientific innovation in the field. Our dataset is openly available at https://github.com/xingjian-zhang/massw.

SustainBench: Benchmarks for Monitoring the Sustainable Development Goals with Machine Learning

Progress toward the United Nations Sustainable Development Goals (SDGs) has been hindered by a lack of data on key environmental and socioeconomic indicators, which historically have come from ground surveys with sparse temporal and spatial coverage. Recent advances in machine learning have made it possible to utilize abundant, frequently-updated, and globally available data, such as from satellites or social media, to provide insights into progress toward SDGs. Despite promising early results, approaches to using such data for SDG measurement thus far have largely evaluated on different datasets or used inconsistent evaluation metrics, making it hard to understand whether performance is improving and where additional research would be most fruitful. Furthermore, processing satellite and ground survey data requires domain knowledge that many in the machine learning community lack. In this paper, we introduce SustainBench, a collection of 15 benchmark tasks across 7 SDGs, including tasks related to economic development, agriculture, health, education, water and sanitation, climate action, and life on land. Datasets for 11 of the 15 tasks are released publicly for the first time. Our goals for SustainBench are to (1) lower the barriers to entry for the machine learning community to contribute to measuring and achieving the SDGs; (2) provide standard benchmarks for evaluating machine learning models on tasks across a variety of SDGs; and (3) encourage the development of novel machine learning methods where improved model performance facilitates progress towards the SDGs.

OpenDataLab: Empowering General Artificial Intelligence with Open Datasets

The advancement of artificial intelligence (AI) hinges on the quality and accessibility of data, yet the current fragmentation and variability of data sources hinder efficient data utilization. The dispersion of data sources and diversity of data formats often lead to inefficiencies in data retrieval and processing, significantly impeding the progress of AI research and applications. To address these challenges, this paper introduces OpenDataLab, a platform designed to bridge the gap between diverse data sources and the need for unified data processing. OpenDataLab integrates a wide range of open-source AI datasets and enhances data acquisition efficiency through intelligent querying and high-speed downloading services. The platform employs a next-generation AI Data Set Description Language (DSDL), which standardizes the representation of multimodal and multi-format data, improving interoperability and reusability. Additionally, OpenDataLab optimizes data processing through tools that complement DSDL. By integrating data with unified data descriptions and smart data toolchains, OpenDataLab can improve data preparation efficiency by 30\%. We anticipate that OpenDataLab will significantly boost artificial general intelligence (AGI) research and facilitate advancements in related AI fields. For more detailed information, please visit the platform's official website: https://opendatalab.com.

Data Cards: Purposeful and Transparent Dataset Documentation for Responsible AI

As research and industry moves towards large-scale models capable of numerous downstream tasks, the complexity of understanding multi-modal datasets that give nuance to models rapidly increases. A clear and thorough understanding of a dataset's origins, development, intent, ethical considerations and evolution becomes a necessary step for the responsible and informed deployment of models, especially those in people-facing contexts and high-risk domains. However, the burden of this understanding often falls on the intelligibility, conciseness, and comprehensiveness of the documentation. It requires consistency and comparability across the documentation of all datasets involved, and as such documentation must be treated as a user-centric product in and of itself. In this paper, we propose Data Cards for fostering transparent, purposeful and human-centered documentation of datasets within the practical contexts of industry and research. Data Cards are structured summaries of essential facts about various aspects of ML datasets needed by stakeholders across a dataset's lifecycle for responsible AI development. These summaries provide explanations of processes and rationales that shape the data and consequently the models, such as upstream sources, data collection and annotation methods; training and evaluation methods, intended use; or decisions affecting model performance. We also present frameworks that ground Data Cards in real-world utility and human-centricity. Using two case studies, we report on desirable characteristics that support adoption across domains, organizational structures, and audience groups. Finally, we present lessons learned from deploying over 20 Data Cards.

Relation Extraction in underexplored biomedical domains: A diversity-optimised sampling and synthetic data generation approach

The sparsity of labelled data is an obstacle to the development of Relation Extraction models and the completion of databases in various biomedical areas. While being of high interest in drug-discovery, the natural-products literature, reporting the identification of potential bioactive compounds from organisms, is a concrete example of such an overlooked topic. To mark the start of this new task, we created the first curated evaluation dataset and extracted literature items from the LOTUS database to build training sets. To this end, we developed a new sampler inspired by diversity metrics in ecology, named Greedy Maximum Entropy sampler, or GME-sampler (https://github.com/idiap/gme-sampler). The strategic optimization of both balance and diversity of the selected items in the evaluation set is important given the resource-intensive nature of manual curation. After quantifying the noise in the training set, in the form of discrepancies between the input abstracts text and the expected output labels, we explored different strategies accordingly. Framing the task as an end-to-end Relation Extraction, we evaluated the performance of standard fine-tuning as a generative task and few-shot learning with open Large Language Models (LLaMA 7B-65B). In addition to their evaluation in few-shot settings, we explore the potential of open Large Language Models (Vicuna-13B) as synthetic data generator and propose a new workflow for this purpose. All evaluated models exhibited substantial improvements when fine-tuned on synthetic abstracts rather than the original noisy data. We provide our best performing (f1-score=59.0) BioGPT-Large model for end-to-end RE of natural-products relationships along with all the generated synthetic data and the evaluation dataset. See more details at https://github.com/idiap/abroad-re.

Rethinking Symbolic Regression Datasets and Benchmarks for Scientific Discovery

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

Automated Identification of Toxic Code Reviews Using ToxiCR

Toxic conversations during software development interactions may have serious repercussions on a Free and Open Source Software (FOSS) development project. For example, victims of toxic conversations may become afraid to express themselves, therefore get demotivated, and may eventually leave the project. Automated filtering of toxic conversations may help a FOSS community to maintain healthy interactions among its members. However, off-the-shelf toxicity detectors perform poorly on Software Engineering (SE) datasets, such as one curated from code review comments. To encounter this challenge, we present ToxiCR, a supervised learning-based toxicity identification tool for code review interactions. ToxiCR includes a choice to select one of the ten supervised learning algorithms, an option to select text vectorization techniques, eight preprocessing steps, and a large-scale labeled dataset of 19,571 code review comments. Two out of those eight preprocessing steps are SE domain specific. With our rigorous evaluation of the models with various combinations of preprocessing steps and vectorization techniques, we have identified the best combination for our dataset that boosts 95.8% accuracy and 88.9% F1 score. ToxiCR significantly outperforms existing toxicity detectors on our dataset. We have released our dataset, pre-trained models, evaluation results, and source code publicly available at: https://github.com/WSU-SEAL/ToxiCR

DRAGON: A Large-Scale Dataset of Realistic Images Generated by Diffusion Models

The remarkable ease of use of diffusion models for image generation has led to a proliferation of synthetic content online. While these models are often employed for legitimate purposes, they are also used to generate fake images that support misinformation and hate speech. Consequently, it is crucial to develop robust tools capable of detecting whether an image has been generated by such models. Many current detection methods, however, require large volumes of sample images for training. Unfortunately, due to the rapid evolution of the field, existing datasets often cover only a limited range of models and quickly become outdated. In this work, we introduce DRAGON, a comprehensive dataset comprising images from 25 diffusion models, spanning both recent advancements and older, well-established architectures. The dataset contains a broad variety of images representing diverse subjects. To enhance image realism, we propose a simple yet effective pipeline that leverages a large language model to expand input prompts, thereby generating more diverse and higher-quality outputs, as evidenced by improvements in standard quality metrics. The dataset is provided in multiple sizes (ranging from extra-small to extra-large) to accomodate different research scenarios. DRAGON is designed to support the forensic community in developing and evaluating detection and attribution techniques for synthetic content. Additionally, the dataset is accompanied by a dedicated test set, intended to serve as a benchmark for assessing the performance of newly developed methods.

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.

Disentangled Structural and Featural Representation for Task-Agnostic Graph Valuation

With the emergence of data marketplaces, the demand for methods to assess the value of data has increased significantly. While numerous techniques have been proposed for this purpose, none have specifically addressed graphs as the main data modality. Graphs are widely used across various fields, ranging from chemical molecules to social networks. In this study, we break down graphs into two main components: structural and featural, and we focus on evaluating data without relying on specific task-related metrics, making it applicable in practical scenarios where validation requirements may be lacking. We introduce a novel framework called blind message passing, which aligns the seller's and buyer's graphs using a shared node permutation based on graph matching. This allows us to utilize the graph Wasserstein distance to quantify the differences in the structural distribution of graph datasets, called the structural disparities. We then consider featural aspects of buyers' and sellers' graphs for data valuation and capture their statistical similarities and differences, referred to as relevance and diversity, respectively. Our approach ensures that buyers and sellers remain unaware of each other's datasets. Our experiments on real datasets demonstrate the effectiveness of our approach in capturing the relevance, diversity, and structural disparities of seller data for buyers, particularly in graph-based data valuation scenarios.

Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo

The rapid advancement in artificial intelligence and natural language processing has led to the development of large-scale datasets aimed at benchmarking the performance of machine learning models. Herein, we introduce 'RetChemQA,' a comprehensive benchmark dataset designed to evaluate the capabilities of such models in the domain of reticular chemistry. This dataset includes both single-hop and multi-hop question-answer pairs, encompassing approximately 45,000 Q&As for each type. The questions have been extracted from an extensive corpus of literature containing about 2,530 research papers from publishers including NAS, ACS, RSC, Elsevier, and Nature Publishing Group, among others. The dataset has been generated using OpenAI's GPT-4 Turbo, a cutting-edge model known for its exceptional language understanding and generation capabilities. In addition to the Q&A dataset, we also release a dataset of synthesis conditions extracted from the corpus of literature used in this study. The aim of RetChemQA is to provide a robust platform for the development and evaluation of advanced machine learning algorithms, particularly for the reticular chemistry community. The dataset is structured to reflect the complexities and nuances of real-world scientific discourse, thereby enabling nuanced performance assessments across a variety of tasks. The dataset is available at the following link: https://github.com/nakulrampal/RetChemQA

SciGraphQA: A Large-Scale Synthetic Multi-Turn Question-Answering Dataset for Scientific Graphs

In this work, we present SciGraphQA, a synthetic multi-turn question-answer dataset related to academic graphs. SciGraphQA is 13 times larger than ChartVQA, the previously largest chart-visual question-answering dataset. It is also the largest open-sourced chart VQA dataset with non-synthetic charts. To build our dataset, we selected 290,000 Computer Science or Machine Learning ArXiv papers published between 2010 and 2020, and then used Palm-2 to generate 295K samples of open-vocabulary multi-turn question-answering dialogues about the graphs. As context, we provided the text-only Palm-2 with paper title, abstract, paragraph mentioning the graph, and rich text contextual data from the graph itself, obtaining dialogues with an average 2.23 question-answer turns for each graph. We asked GPT-4 to assess the matching quality of our question-answer turns given the paper's context, obtaining an average rating of 8.7/10 on our 3K test set. We evaluated the 0-shot capability of the most popular MLLM models such as LLaVa, mPLUGowl, BLIP-2, and openFlamingo's on our dataset, finding LLaVA-13B being the most performant with a CIDEr score of 0.08. We further enriched the question prompts for LLAVA by including the serialized data tables extracted from the graphs using the DePlot model, boosting LLaVA's 0-shot CIDEr to 0.15. To verify the validity of our dataset, we also fine-tuned LLaVa using our dataset, reaching a substantially higher CIDEr score of 0.26. We anticipate further accuracy improvement by including segmentation mask tokens and leveraging larger LLM backbones coupled with emergent prompting techniques. Our code and data are open-sourced.

DATED: Guidelines for Creating Synthetic Datasets for Engineering Design Applications

Exploiting the recent advancements in artificial intelligence, showcased by ChatGPT and DALL-E, in real-world applications necessitates vast, domain-specific, and publicly accessible datasets. Unfortunately, the scarcity of such datasets poses a significant challenge for researchers aiming to apply these breakthroughs in engineering design. Synthetic datasets emerge as a viable alternative. However, practitioners are often uncertain about generating high-quality datasets that accurately represent real-world data and are suitable for the intended downstream applications. This study aims to fill this knowledge gap by proposing comprehensive guidelines for generating, annotating, and validating synthetic datasets. The trade-offs and methods associated with each of these aspects are elaborated upon. Further, the practical implications of these guidelines are illustrated through the creation of a turbo-compressors dataset. The study underscores the importance of thoughtful sampling methods to ensure the appropriate size, diversity, utility, and realism of a dataset. It also highlights that design diversity does not equate to performance diversity or realism. By employing test sets that represent uniform, real, or task-specific samples, the influence of sample size and sampling strategy is scrutinized. Overall, this paper offers valuable insights for researchers intending to create and publish synthetic datasets for engineering design, thereby paving the way for more effective applications of AI advancements in the field. The code and data for the dataset and methods are made publicly accessible at https://github.com/cyrilpic/radcomp .

AutoSDT: Scaling Data-Driven Discovery Tasks Toward Open Co-Scientists

Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluation. To tackle this data scarcity issue, we present AutoSDT, an automatic pipeline that collects high-quality coding tasks in real-world data-driven discovery workflows. AutoSDT leverages the coding capabilities and parametric knowledge of LLMs to search for diverse sources, select ecologically valid tasks, and synthesize accurate task instructions and code solutions. Using our pipeline, we construct AutoSDT-5K, a dataset of 5,404 coding tasks for data-driven discovery that covers four scientific disciplines and 756 unique Python packages. To the best of our knowledge, AutoSDT-5K is the only automatically collected and the largest open dataset for data-driven scientific discovery. Expert feedback on a subset of 256 tasks shows the effectiveness of AutoSDT: 93% of the collected tasks are ecologically valid, and 92.2% of the synthesized programs are functionally correct. Trained on AutoSDT-5K, the Qwen2.5-Coder-Instruct LLM series, dubbed AutoSDT-Coder, show substantial improvement on two challenging data-driven discovery benchmarks, ScienceAgentBench and DiscoveryBench. Most notably, AutoSDT-Coder-32B reaches the same level of performance as GPT-4o on ScienceAgentBench with a success rate of 7.8%, doubling the performance of its base model. On DiscoveryBench, it lifts the hypothesis matching score to 8.1, bringing a 17.4% relative improvement and closing the gap between open-weight models and GPT-4o.

Automatic Dataset Construction (ADC): Sample Collection, Data Curation, and Beyond

Large-scale data collection is essential for developing personalized training data, mitigating the shortage of training data, and fine-tuning specialized models. However, creating high-quality datasets quickly and accurately remains a challenge due to annotation errors, the substantial time and costs associated with human labor. To address these issues, we propose Automatic Dataset Construction (ADC), an innovative methodology that automates dataset creation with negligible cost and high efficiency. Taking the image classification task as a starting point, ADC leverages LLMs for the detailed class design and code generation to collect relevant samples via search engines, significantly reducing the need for manual annotation and speeding up the data generation process. Despite these advantages, ADC also encounters real-world challenges such as label errors (label noise) and imbalanced data distributions (label bias). We provide open-source software that incorporates existing methods for label error detection, robust learning under noisy and biased data, ensuring a higher-quality training data and more robust model training procedure. Furthermore, we design three benchmark datasets focused on label noise detection, label noise learning, and class-imbalanced learning. These datasets are vital because there are few existing datasets specifically for label noise detection, despite its importance. Finally, we evaluate the performance of existing popular methods on these datasets, thereby facilitating further research in the field.

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.

The Dataset Nutrition Label: A Framework To Drive Higher Data Quality Standards

Artificial intelligence (AI) systems built on incomplete or biased data will often exhibit problematic outcomes. Current methods of data analysis, particularly before model development, are costly and not standardized. The Dataset Nutrition Label (the Label) is a diagnostic framework that lowers the barrier to standardized data analysis by providing a distilled yet comprehensive overview of dataset "ingredients" before AI model development. Building a Label that can be applied across domains and data types requires that the framework itself be flexible and adaptable; as such, the Label is comprised of diverse qualitative and quantitative modules generated through multiple statistical and probabilistic modelling backends, but displayed in a standardized format. To demonstrate and advance this concept, we generated and published an open source prototype with seven sample modules on the ProPublica Dollars for Docs dataset. The benefits of the Label are manyfold. For data specialists, the Label will drive more robust data analysis practices, provide an efficient way to select the best dataset for their purposes, and increase the overall quality of AI models as a result of more robust training datasets and the ability to check for issues at the time of model development. For those building and publishing datasets, the Label creates an expectation of explanation, which will drive better data collection practices. We also explore the limitations of the Label, including the challenges of generalizing across diverse datasets, and the risk of using "ground truth" data as a comparison dataset. We discuss ways to move forward given the limitations identified. Lastly, we lay out future directions for the Dataset Nutrition Label project, including research and public policy agendas to further advance consideration of the concept.

Locate Anything on Earth: Advancing Open-Vocabulary Object Detection for Remote Sensing Community

Object detection, particularly open-vocabulary object detection, plays a crucial role in Earth sciences, such as environmental monitoring, natural disaster assessment, and land-use planning. However, existing open-vocabulary detectors, primarily trained on natural-world images, struggle to generalize to remote sensing images due to a significant data domain gap. Thus, this paper aims to advance the development of open-vocabulary object detection in remote sensing community. To achieve this, we first reformulate the task as Locate Anything on Earth (LAE) with the goal of detecting any novel concepts on Earth. We then developed the LAE-Label Engine which collects, auto-annotates, and unifies up to 10 remote sensing datasets creating the LAE-1M - the first large-scale remote sensing object detection dataset with broad category coverage. Using the LAE-1M, we further propose and train the novel LAE-DINO Model, the first open-vocabulary foundation object detector for the LAE task, featuring Dynamic Vocabulary Construction (DVC) and Visual-Guided Text Prompt Learning (VisGT) modules. DVC dynamically constructs vocabulary for each training batch, while VisGT maps visual features to semantic space, enhancing text features. We comprehensively conduct experiments on established remote sensing benchmark DIOR, DOTAv2.0, as well as our newly introduced 80-class LAE-80C benchmark. Results demonstrate the advantages of the LAE-1M dataset and the effectiveness of the LAE-DINO method.

Detecting Stereotypes and Anti-stereotypes the Correct Way Using Social Psychological Underpinnings

Stereotypes are known to be highly pernicious, making their detection critically important. However, current research predominantly focuses on detecting and evaluating stereotypical biases in LLMs, leaving the study of stereotypes in its early stages. Many studies have failed to clearly distinguish between stereotypes and stereotypical biases, which has significantly slowed progress in advancing research in this area. Stereotype and anti-stereotype detection is a problem that requires knowledge of society; hence, it is one of the most difficult areas in Responsible AI. This work investigates this task, where we propose a four-tuple definition and provide precise terminology distinguishing stereotype, anti-stereotype, stereotypical bias, and bias, offering valuable insights into their various aspects. In this paper, we propose StereoDetect, a high-quality benchmarking dataset curated for this task by optimally utilizing current datasets such as StereoSet and WinoQueer, involving a manual verification process and the transfer of semantic information. We demonstrate that language models for reasoning with fewer than 10B parameters often get confused when detecting anti-stereotypes. We also demonstrate the critical importance of well-curated datasets by comparing our model with other current models for stereotype detection. The dataset and code is available at https://github.com/KaustubhShejole/StereoDetect.

MedCaseReasoning: Evaluating and learning diagnostic reasoning from clinical case reports

Doctors and patients alike increasingly use Large Language Models (LLMs) to diagnose clinical cases. However, unlike domains such as math or coding, where correctness can be objectively defined by the final answer, medical diagnosis requires both the outcome and the reasoning process to be accurate. Currently, widely used medical benchmarks like MedQA and MMLU assess only accuracy in the final answer, overlooking the quality and faithfulness of the clinical reasoning process. To address this limitation, we introduce MedCaseReasoning, the first open-access dataset for evaluating LLMs on their ability to align with clinician-authored diagnostic reasoning. The dataset includes 14,489 diagnostic question-and-answer cases, each paired with detailed reasoning statements derived from open-access medical case reports. We evaluate state-of-the-art reasoning LLMs on MedCaseReasoning and find significant shortcomings in their diagnoses and reasoning: for instance, the top-performing open-source model, DeepSeek-R1, achieves only 48% 10-shot diagnostic accuracy and mentions only 64% of the clinician reasoning statements (recall). However, we demonstrate that fine-tuning LLMs on the reasoning traces derived from MedCaseReasoning significantly improves diagnostic accuracy and clinical reasoning recall by an average relative gain of 29% and 41%, respectively. The open-source dataset, code, and models are available at https://github.com/kevinwu23/Stanford-MedCaseReasoning.

A Reliable Knowledge Processing Framework for Combustion Science using Foundation Models

This research explores the integration of large language models (LLMs) into scientific data assimilation, focusing on combustion science as a case study. Leveraging foundational models integrated with Retrieval-Augmented Generation (RAG) framework, the study introduces an approach to process diverse combustion research data, spanning experimental studies, simulations, and literature. The multifaceted nature of combustion research emphasizes the critical role of knowledge processing in navigating and extracting valuable information from a vast and diverse pool of sources. The developed approach minimizes computational and economic expenses while optimizing data privacy and accuracy. It incorporates prompt engineering and offline open-source LLMs, offering user autonomy in selecting base models. The study provides a thorough examination of text segmentation strategies, conducts comparative studies between LLMs, and explores various optimized prompts to demonstrate the effectiveness of the framework. By incorporating an external database, the framework outperforms a conventional LLM in generating accurate responses and constructing robust arguments. Additionally, the study delves into the investigation of optimized prompt templates for the purpose of efficient extraction of scientific literature. The research addresses concerns related to hallucinations and false research articles by introducing a custom workflow developed with a detection algorithm to filter out inaccuracies. Despite identified areas for improvement, the framework consistently delivers accurate domain-specific responses with minimal human oversight. The prompt-agnostic approach introduced holds promise for future deliberations. The study underscores the significance of integrating LLMs and knowledge processing techniques in scientific research, providing a foundation for advancements in data assimilation and utilization.

VISION2UI: A Real-World Dataset with Layout for Code Generation from UI Designs

Automatically generating UI code from webpage design visions can significantly alleviate the burden of developers, enabling beginner developers or designers to directly generate Web pages from design diagrams. Currently, prior research has accomplished the objective of generating UI code from rudimentary design visions or sketches through designing deep neural networks. Inspired by the groundbreaking advancements achieved by Multimodal Large Language Models (MLLMs), the automatic generation of UI code from high-fidelity design images is now emerging as a viable possibility. Nevertheless, our investigation reveals that existing MLLMs are hampered by the scarcity of authentic, high-quality, and large-scale datasets, leading to unsatisfactory performance in automated UI code generation. To mitigate this gap, we present a novel dataset, termed VISION2UI, extracted from real-world scenarios, augmented with comprehensive layout information, tailored specifically for finetuning MLLMs in UI code generation. Specifically, this dataset is derived through a series of operations, encompassing collecting, cleaning, and filtering of the open-source Common Crawl dataset. In order to uphold its quality, a neural scorer trained on labeled samples is utilized to refine the data, retaining higher-quality instances. Ultimately, this process yields a dataset comprising 2,000 (Much more is coming soon) parallel samples encompassing design visions and UI code. The dataset is available at https://huggingface.co/datasets/xcodemind/vision2ui.

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.

OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs

Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance large-scale graph ML have been largely limited by the lack of a suitable public benchmark. Here we present OGB Large-Scale Challenge (OGB-LSC), a collection of three real-world datasets for facilitating the advancements in large-scale graph ML. The OGB-LSC datasets are orders of magnitude larger than existing ones, covering three core graph learning tasks -- link prediction, graph regression, and node classification. Furthermore, we provide dedicated baseline experiments, scaling up expressive graph ML models to the massive datasets. We show that expressive models significantly outperform simple scalable baselines, indicating an opportunity for dedicated efforts to further improve graph ML at scale. Moreover, OGB-LSC datasets were deployed at ACM KDD Cup 2021 and attracted more than 500 team registrations globally, during which significant performance improvements were made by a variety of innovative techniques. We summarize the common techniques used by the winning solutions and highlight the current best practices in large-scale graph ML. Finally, we describe how we have updated the datasets after the KDD Cup to further facilitate research advances. The OGB-LSC datasets, baseline code, and all the information about the KDD Cup are available at https://ogb.stanford.edu/docs/lsc/ .

Agent-based Learning of Materials Datasets from Scientific Literature

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and rich resource of such data. However, manual dataset creation from these resources is challenging due to issues in maintaining quality and consistency, scalability limitations, and the risk of human error and bias. Therefore, in this work, we develop a chemist AI agent, powered by large language models (LLMs), to overcome these challenges by autonomously creating structured datasets from natural language text, ranging from sentences and paragraphs to extensive scientific research articles. Our chemist AI agent, Eunomia, can plan and execute actions by leveraging the existing knowledge from decades of scientific research articles, scientists, the Internet and other tools altogether. We benchmark the performance of our approach in three different information extraction tasks with various levels of complexity, including solid-state impurity doping, metal-organic framework (MOF) chemical formula, and property relations. Our results demonstrate that our zero-shot agent, with the appropriate tools, is capable of attaining performance that is either superior or comparable to the state-of-the-art fine-tuned materials information extraction methods. This approach simplifies compilation of machine learning-ready datasets for various materials discovery applications, and significantly ease the accessibility of advanced natural language processing tools for novice users in natural language. The methodology in this work is developed as an open-source software on https://github.com/AI4ChemS/Eunomia.

Fully Open Source Moxin-7B Technical Report

Recently, Large Language Models (LLMs) have undergone a significant transformation, marked by a rapid rise in both their popularity and capabilities. Leading this evolution are proprietary LLMs like GPT-4 and GPT-o1, which have captured widespread attention in the AI community due to their remarkable performance and versatility. Simultaneously, open-source LLMs, such as LLaMA and Mistral, have made great contributions to the ever-increasing popularity of LLMs due to the ease to customize and deploy the models across diverse applications. Although open-source LLMs present unprecedented opportunities for innovation and research, the commercialization of LLMs has raised concerns about transparency, reproducibility, and safety. Many open-source LLMs fail to meet fundamental transparency requirements by withholding essential components like training code and data, and some use restrictive licenses whilst claiming to be "open-source," which may hinder further innovations on LLMs. To mitigate this issue, we introduce Moxin 7B, a fully open-source LLM developed in accordance with the Model Openness Framework (MOF), a ranked classification system that evaluates AI models based on model completeness and openness, adhering to principles of open science, open source, open data, and open access. Our model achieves the highest MOF classification level of "open science" through the comprehensive release of pre-training code and configurations, training and fine-tuning datasets, and intermediate and final checkpoints. Experiments show that our model achieves superior performance in zero-shot evaluation compared with popular 7B models and performs competitively in few-shot evaluation.

A Labelled Dataset for Sentiment Analysis of Videos on YouTube, TikTok, and Other Sources about the 2024 Outbreak of Measles

The work of this paper presents a dataset that contains the data of 4011 videos about the ongoing outbreak of measles published on 264 websites on the internet between January 1, 2024, and May 31, 2024. The dataset is available at https://dx.doi.org/10.21227/40s8-xf63. These websites primarily include YouTube and TikTok, which account for 48.6% and 15.2% of the videos, respectively. The remainder of the websites include Instagram and Facebook as well as the websites of various global and local news organizations. For each of these videos, the URL of the video, title of the post, description of the post, and the date of publication of the video are presented as separate attributes in the dataset. After developing this dataset, sentiment analysis (using VADER), subjectivity analysis (using TextBlob), and fine-grain sentiment analysis (using DistilRoBERTa-base) of the video titles and video descriptions were performed. This included classifying each video title and video description into (i) one of the sentiment classes i.e. positive, negative, or neutral, (ii) one of the subjectivity classes i.e. highly opinionated, neutral opinionated, or least opinionated, and (iii) one of the fine-grain sentiment classes i.e. fear, surprise, joy, sadness, anger, disgust, or neutral. These results are presented as separate attributes in the dataset for the training and testing of machine learning algorithms for performing sentiment analysis or subjectivity analysis in this field as well as for other applications. Finally, this paper also presents a list of open research questions that may be investigated using this dataset.

Crowdsourcing Dermatology Images with Google Search Ads: Creating a Real-World Skin Condition Dataset

Background: Health datasets from clinical sources do not reflect the breadth and diversity of disease in the real world, impacting research, medical education, and artificial intelligence (AI) tool development. Dermatology is a suitable area to develop and test a new and scalable method to create representative health datasets. Methods: We used Google Search advertisements to invite contributions to an open access dataset of images of dermatology conditions, demographic and symptom information. With informed contributor consent, we describe and release this dataset containing 10,408 images from 5,033 contributions from internet users in the United States over 8 months starting March 2023. The dataset includes dermatologist condition labels as well as estimated Fitzpatrick Skin Type (eFST) and Monk Skin Tone (eMST) labels for the images. Results: We received a median of 22 submissions/day (IQR 14-30). Female (66.72%) and younger (52% < age 40) contributors had a higher representation in the dataset compared to the US population, and 32.6% of contributors reported a non-White racial or ethnic identity. Over 97.5% of contributions were genuine images of skin conditions. Dermatologist confidence in assigning a differential diagnosis increased with the number of available variables, and showed a weaker correlation with image sharpness (Spearman's P values <0.001 and 0.01 respectively). Most contributions were short-duration (54% with onset < 7 days ago ) and 89% were allergic, infectious, or inflammatory conditions. eFST and eMST distributions reflected the geographical origin of the dataset. The dataset is available at github.com/google-research-datasets/scin . Conclusion: Search ads are effective at crowdsourcing images of health conditions. The SCIN dataset bridges important gaps in the availability of representative images of common skin conditions.

OS-ATLAS: A Foundation Action Model for Generalist GUI Agents

Existing efforts in building GUI agents heavily rely on the availability of robust commercial Vision-Language Models (VLMs) such as GPT-4o and GeminiProVision. Practitioners are often reluctant to use open-source VLMs due to their significant performance lag compared to their closed-source counterparts, particularly in GUI grounding and Out-Of-Distribution (OOD) scenarios. To facilitate future research in this area, we developed OS-Atlas - a foundational GUI action model that excels at GUI grounding and OOD agentic tasks through innovations in both data and modeling. We have invested significant engineering effort in developing an open-source toolkit for synthesizing GUI grounding data across multiple platforms, including Windows, Linux, MacOS, Android, and the web. Leveraging this toolkit, we are releasing the largest open-source cross-platform GUI grounding corpus to date, which contains over 13 million GUI elements. This dataset, combined with innovations in model training, provides a solid foundation for OS-Atlas to understand GUI screenshots and generalize to unseen interfaces. Through extensive evaluation across six benchmarks spanning three different platforms (mobile, desktop, and web), OS-Atlas demonstrates significant performance improvements over previous state-of-the-art models. Our evaluation also uncovers valuable insights into continuously improving and scaling the agentic capabilities of open-source VLMs.

SpeakerVid-5M: A Large-Scale High-Quality Dataset for Audio-Visual Dyadic Interactive Human Generation

The rapid development of large-scale models has catalyzed significant breakthroughs in the digital human domain. These advanced methodologies offer high-fidelity solutions for avatar driving and rendering, leading academia to focus on the next major challenge: audio-visual dyadic interactive virtual human. To facilitate research in this emerging area, we present SpeakerVid-5M dataset, the first large-scale, high-quality dataset designed for audio-visual dyadic interactive virtual human generation. Totaling over 8,743 hours, SpeakerVid-5M contains more than 5.2 million video clips of human portraits. It covers diverse scales and interaction types, including monadic talking, listening, and dyadic conversations. Crucially, the dataset is structured along two key dimensions: interaction type and data quality. First, it is categorized into four types (dialogue branch, single branch, listening branch and multi-turn branch) based on the interaction scenario. Second, it is stratified into a large-scale pre-training subset and a curated, high-quality subset for Supervised Fine-Tuning (SFT). This dual structure accommodates a wide array of 2D virtual human tasks. In addition, we provide an autoregressive (AR)-based video chat baseline trained on this data, accompanied by a dedicated set of metrics and test data to serve as a benchmark VidChatBench for future work. Both the dataset and the corresponding data processing code will be publicly released. Project page: https://dorniwang.github.io/SpeakerVid-5M/

Eye Fairness: A Large-Scale 3D Imaging Dataset for Equitable Eye Diseases Screening and Fair Identity Scaling

Fairness or equity in machine learning is profoundly important for societal well-being, but limited public datasets hinder its progress, especially in the area of medicine. It is undeniable that fairness in medicine is one of the most important areas for fairness learning's applications. Currently, no large-scale public medical datasets with 3D imaging data for fairness learning are available, while 3D imaging data in modern clinics are standard tests for disease diagnosis. In addition, existing medical fairness datasets are actually repurposed datasets, and therefore they typically have limited demographic identity attributes with at most three identity attributes of age, gender, and race for fairness modeling. To address this gap, we introduce our Eye Fairness dataset with 30,000 subjects (Harvard-EF) covering three major eye diseases including age-related macular degeneration, diabetic retinopathy, and glaucoma affecting 380 million patients globally. Our Harvard-EF dataset includes both 2D fundus photos and 3D optical coherence tomography scans with six demographic identity attributes including age, gender, race, ethnicity, preferred language, and marital status. We also propose a fair identity scaling (FIS) approach combining group and individual scaling together to improve model fairness. Our FIS approach is compared with various state-of-the-art fairness learning methods with superior performance in the racial, gender, and ethnicity fairness tasks with 2D and 3D imaging data, which demonstrate the utilities of our Harvard-EF dataset for fairness learning. To facilitate fairness comparisons between different models, we propose performance-scaled disparity measures, which can be used to compare model fairness accounting for overall performance levels. The dataset and code are publicly accessible via https://ophai.hms.harvard.edu/datasets/harvard-ef30k.

Code-Survey: An LLM-Driven Methodology for Analyzing Large-Scale Codebases

Modern software systems like the Linux kernel are among the world's largest and most intricate codebases, continually evolving with new features and increasing complexity. Understanding these systems poses significant challenges due to their scale and the unstructured nature of development artifacts such as commits and mailing list discussions. We introduce Code-Survey, the first LLM-driven methodology designed to systematically explore and analyze large-scale codebases. The central principle behind Code-Survey is to treat LLMs as human participants, acknowledging that software development is also a social activity and thereby enabling the application of established social science techniques. By carefully designing surveys, Code-Survey transforms unstructured data, such as commits, emails, into organized, structured, and analyzable datasets. This enables quantitative analysis of complex software evolution and uncovers valuable insights related to design, implementation, maintenance, reliability, and security. To demonstrate the effectiveness of Code-Survey, we apply it to the Linux kernel's eBPF subsystem. We construct the Linux-bpf dataset, comprising over 670 features and 16,000 commits from the Linux community. Our quantitative analysis uncovers important insights into the evolution of eBPF, such as development patterns, feature interdependencies, and areas requiring attention for reliability and security. The insights have been initially validated by eBPF experts. Furthermore, Code-Survey can be directly applied to other subsystems within Linux and to other large-scale software projects. By providing a versatile tool for systematic analysis, Code-Survey facilitates a deeper understanding of complex software systems, enabling improvements across a variety of domains and supporting a wide range of empirical studies. The code and dataset is open-sourced.