Daily Papers

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.

Deep learning research for binary analysis faces a critical infrastructure gap. Today, existing datasets target single platforms, require specialized tooling, or provide only hand-engineered features incompatible with modern neural architectures; no single dataset supports accessible research and pedagogy on realistic use cases. To solve this, we introduce Binary-30K, the first heterogeneous binary dataset designed for sequence-based models like transformers. Critically, Binary-30K covers Windows, Linux, macOS, and Android across 15+ CPU architectures. With 29,793 binaries and approximately 26.93% malware representation, Binary-30K enables research on platform-invariant detection, cross-target transfer learning, and long-context binary understanding. The dataset provides pre-computed byte-level BPE tokenization alongside comprehensive structural metadata, supporting both sequence modeling and structure-aware approaches. Platform-first stratified sampling ensures representative coverage across operating systems and architectures, while distribution via Hugging Face with official train/validation/test splits enables reproducible benchmarking. The dataset is publicly available at https://huggingface.co/datasets/mjbommar/binary-30k, providing an accessible resource for researchers, practitioners, and students alike.

Currently available tools for the automated acoustic recognition of European insects in natural soundscapes are limited in scope. Large and ecologically heterogeneous acoustic datasets are currently needed for these algorithms to cross-contextually recognize the subtle and complex acoustic signatures produced by each species, thus making the availability of such datasets a key requisite for their development. Here we present ECOSoundSet (European Cicadidae and Orthoptera Sound dataSet), a dataset containing 10,653 recordings of 200 orthopteran and 24 cicada species (217 and 26 respective taxa when including subspecies) present in North, Central, and temperate Western Europe (Andorra, Belgium, Denmark, mainland France and Corsica, Germany, Ireland, Luxembourg, Monaco, Netherlands, United Kingdom, Switzerland), collected partly through targeted fieldwork in South France and Catalonia and partly through contributions from various European entomologists. The dataset is composed of a combination of coarsely labeled recordings, for which we can only infer the presence, at some point, of their target species (weak labeling), and finely annotated recordings, for which we know the specific time and frequency range of each insect sound present in the recording (strong labeling). We also provide a train/validation/test split of the strongly labeled recordings, with respective approximate proportions of 0.8, 0.1 and 0.1, in order to facilitate their incorporation in the training and evaluation of deep learning algorithms. This dataset could serve as a meaningful complement to recordings already available online for the training of deep learning algorithms for the acoustic classification of orthopterans and cicadas in North, Central, and temperate Western Europe.

We introduce the Free Music Archive (FMA), an open and easily accessible dataset suitable for evaluating several tasks in MIR, a field concerned with browsing, searching, and organizing large music collections. The community's growing interest in feature and end-to-end learning is however restrained by the limited availability of large audio datasets. The FMA aims to overcome this hurdle by providing 917 GiB and 343 days of Creative Commons-licensed audio from 106,574 tracks from 16,341 artists and 14,854 albums, arranged in a hierarchical taxonomy of 161 genres. It provides full-length and high-quality audio, pre-computed features, together with track- and user-level metadata, tags, and free-form text such as biographies. We here describe the dataset and how it was created, propose a train/validation/test split and three subsets, discuss some suitable MIR tasks, and evaluate some baselines for genre recognition. Code, data, and usage examples are available at https://github.com/mdeff/fma

This paper presents refined BigEarthNet (reBEN) that is a large-scale, multi-modal remote sensing dataset constructed to support deep learning (DL) studies for remote sensing image analysis. The reBEN dataset consists of 549,488 pairs of Sentinel-1 and Sentinel-2 image patches. To construct reBEN, we initially consider the Sentinel-1 and Sentinel-2 tiles used to construct the BigEarthNet dataset and then divide them into patches of size 1200 m x 1200 m. We apply atmospheric correction to the Sentinel-2 patches using the latest version of the sen2cor tool, resulting in higher-quality patches compared to those present in BigEarthNet. Each patch is then associated with a pixel-level reference map and scene-level multi-labels. This makes reBEN suitable for pixel- and scene-based learning tasks. The labels are derived from the most recent CORINE Land Cover (CLC) map of 2018 by utilizing the 19-class nomenclature as in BigEarthNet. The use of the most recent CLC map results in overcoming the label noise present in BigEarthNet. Furthermore, we introduce a new geographical-based split assignment algorithm that significantly reduces the spatial correlation among the train, validation, and test sets with respect to those present in BigEarthNet. This increases the reliability of the evaluation of DL models. To minimize the DL model training time, we introduce software tools that convert the reBEN dataset into a DL-optimized data format. In our experiments, we show the potential of reBEN for multi-modal multi-label image classification problems by considering several state-of-the-art DL models. The pre-trained model weights, associated code, and complete dataset are available at https://bigearth.net.

Sequence-to-sequence models excel at handling natural language variation, but have been shown to struggle with out-of-distribution compositional generalization. This has motivated new specialized architectures with stronger compositional biases, but most of these approaches have only been evaluated on synthetically-generated datasets, which are not representative of natural language variation. In this work we ask: can we develop a semantic parsing approach that handles both natural language variation and compositional generalization? To better assess this capability, we propose new train and test splits of non-synthetic datasets. We demonstrate that strong existing approaches do not perform well across a broad set of evaluations. We also propose NQG-T5, a hybrid model that combines a high-precision grammar-based approach with a pre-trained sequence-to-sequence model. It outperforms existing approaches across several compositional generalization challenges on non-synthetic data, while also being competitive with the state-of-the-art on standard evaluations. While still far from solving this problem, our study highlights the importance of diverse evaluations and the open challenge of handling both compositional generalization and natural language variation in semantic parsing.