In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation introduced by Pauling and Lennard-Jones in the 1920s, corresponds to graph convolutional networks (GCNs) for molecules. However, GCNs involve unnecessary nonlinearity and deep architecture. We also verify that molecular GCNs are based on a poor basis function set compared with the standard one used in theoretical calculations or quantum chemical simulations. From these observations, we describe the quantum deep field (QDF), a machine learning (ML) model based on an underlying quantum physics, in particular the density functional theory (DFT). We believe that the QDF model can be easily understood because it can be regarded as a single linear layer GCN. Moreover, it uses two vanilla feedforward neural networks to learn an energy functional and a Hohenberg-Kohn map that have nonlinearities inherent in quantum physics and the DFT. For molecular energy prediction tasks, we demonstrated the viability of an "extrapolation," in which we trained a QDF model with small molecules, tested it with large molecules, and achieved high extrapolation performance. We believe that we should move away from the competition of interpolation accuracy within benchmark datasets and evaluate ML models based on physics using an extrapolation setting; this will lead to reliable and practical applications, such as fast, large-scale molecular screening for discovering effective materials.

In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation introduced by Pauling and Lennard-Jones in the 1920s, corresponds to graph convolutional networks (GCNs) for molecules. However, GCNs involve unnecessary nonlinearity and deep architecture. We also verify that molecular GCNs are based on a poor basis function set compared with the standard one used in theoretical calculations or quantum chemical simulations. From these observations, we describe the quantum deep field (QDF), a machine learning (ML) model based on an underlying quantum physics, in particular the density functional theory (DFT). We believe that the QDF model can be easily understood because it can be regarded as a single linear layer GCN.

Tabular data is one of the most common data sources in machine learning. Although a wide range of classical methods demonstrate practical utilities in this field, deep learning methods on tabular data are becoming promising alternatives due to their flexibility and ability to capture complex interactions within the data. Considering that deep tabular methods have diverse design philosophies, including the ways they handle features, design learning objectives, and construct model architectures, we introduce a versatile deep-learning toolbox called Talent (Tabular Analytics and LEarNing Toolbox) to utilize, analyze, and compare tabular methods. Talent encompasses an extensive collection of more than 20 deep tabular prediction methods, associated with various encoding and normalization modules, and provides a unified interface that is easily integrable with new methods as they emerge. In this paper, we present the design and functionality of the toolbox, illustrate its practical application through several case studies, and investigate the performance of various methods fairly based on our toolbox.

Knowledge of tree species distribution is fundamental to managing forests. New deep learning approaches promise significant accuracy gains for forest mapping, and are becoming a critical tool for mapping multiple tree species at scale. To advance the field, deep learning researchers need large benchmark datasets with high-quality annotations. To this end, we present the PureForest dataset: a large-scale, open, multimodal dataset designed for tree species classification from both Aerial Lidar Scanning (ALS) point clouds and Very High Resolution (VHR) aerial images. Most current public Lidar datasets for tree species classification have low diversity as they only span a small area of a few dozen annotated hectares at most. In contrast, PureForest has 18 tree species grouped into 13 semantic classes, and spans 339 km$^2$ across 449 distinct monospecific forests, and is to date the largest and most comprehensive Lidar dataset for the identification of tree species. By making PureForest publicly available, we hope to provide a challenging benchmark dataset to support the development of deep learning approaches for tree species identification from Lidar and/or aerial imagery. In this data paper, we describe the annotation workflow, the dataset, the recommended evaluation methodology, and establish a baseline performance from both 3D and 2D modalities.

Deep learning expresses a category of machine learning algorithms that have the capability to combine raw inputs into intermediate features layers. These deep learning algorithms have demonstrated great results in different fields. Deep learning has particularly witnessed for a great achievement of human level performance across a number of domains in computer vision and pattern recognition. For the achievement of state-of-the-art performances in diverse domains, the deep learning used different architectures and these architectures used activation functions to perform various computations between hidden and output layers of any architecture. This paper presents a survey on the existing studies of deep learning in handwriting recognition field. Even though the recent progress indicates that the deep learning methods has provided valuable means for speeding up or proving accurate results in handwriting recognition, but following from the extensive literature survey, the present study finds that the deep learning has yet to revolutionize more and has to resolve many of the most pressing challenges in this field, but promising advances have been made on the prior state of the art. Additionally, an inadequate availability of labelled data to train presents problems in this domain. Nevertheless, the present handwriting recognition survey foresees deep learning enabling changes at both bench and bedside with the potential to transform several domains as image processing, speech recognition, computer vision, machine translation, robotics and control, medical imaging, medical information processing, bio-informatics, natural language processing, cyber security, and many others.

Reconstructing sky models from dirty radio images for accurate source localization and flux estimation is crucial for studying galaxy evolution at high redshift, especially in deep fields using instruments like the Atacama Large Millimetre Array (ALMA). With new projects like the Square Kilometre Array (SKA), there's a growing need for better source extraction methods. Current techniques, such as CLEAN and PyBDSF, often fail to detect faint sources, highlighting the need for more accurate methods. This study proposes using stochastic neural networks to rebuild sky models directly from dirty images. This method can pinpoint radio sources and measure their fluxes with related uncertainties, marking a potential improvement in radio source characterization. We tested this approach on 10164 images simulated with the CASA tool simalma, based on ALMA's Cycle 5.3 antenna setup. We applied conditional Denoising Diffusion Probabilistic Models (DDPMs) for sky models reconstruction, then used Photutils to determine source coordinates and fluxes, assessing the model's performance across different water vapor levels. Our method showed excellence in source localization, achieving more than 90% completeness at a signal-to-noise ratio (SNR) as low as 2. It also surpassed PyBDSF in flux estimation, accurately identifying fluxes for 96% of sources in the test set, a significant improvement over CLEAN+ PyBDSF's 57%. Conditional DDPMs is a powerful tool for image-to-image translation, yielding accurate and robust characterisation of radio sources, and outperforming existing methodologies. While this study underscores its significant potential for applications in radio astronomy, we also acknowledge certain limitations that accompany its usage, suggesting directions for further refinement and research.

Artificial intelligence methods show great promise in increasing the quality and speed of work with large astronomical datasets, but the high complexity of these methods leads to the extraction of dataset-specific, nonrobust features. Therefore, such methods do not generalize well across multiple datasets. We present a universal domain adaptation method, DeepAstroUDA, as an approach to overcome this challenge. This algorithm performs semi-supervised domain adaptation and can be applied to datasets with different data distributions and class overlaps. Non-overlapping classes can be present in any of the two datasets (the labeled source domain, or the unlabeled target domain), and the method can even be used in the presence of unknown classes. We apply our method to three examples of galaxy morphology classification tasks of different complexities (3-class and 10-class problems), with anomaly detection: 1) datasets created after different numbers of observing years from a single survey (LSST mock data of 1 and 10 years of observations); 2) data from different surveys (SDSS and DECaLS); and 3) data from observing fields with different depths within one survey (wide field and Stripe 82 deep field of SDSS). For the first time, we demonstrate the successful use of domain adaptation between very discrepant observational datasets. DeepAstroUDA is capable of bridging the gap between two astronomical surveys, increasing classification accuracy in both domains (up to 40% on the unlabeled data), and making model performance consistent across datasets. Furthermore, our method also performs well as an anomaly detection algorithm and successfully clusters unknown class samples even in the unlabeled target dataset.

To train deep learning models, which often outperform traditional approaches, large datasets of a specified medium, e.g., images, are used in numerous areas. However, for light field-specific machine learning tasks, there is a lack of such available datasets. Therefore, we create our own light field datasets, which have great potential for a variety of applications due to the abundance of information in light fields compared to singular images. Using the Unity and C# frameworks, we develop a novel approach for generating large, scalable, and reproducible light field datasets based on customizable hardware configurations to accelerate light field deep learning research.

Deep learning is a subset of machine learning based on artificial neural networks. These neural networks mimic how the human brain learns, enabling them to learn from data without being explicitly programmed. As deep learning continues to evolve, we can expect even more impressive advancements in the field. Deep learning will play a key role in improving our understanding of natural language processing and image recognition. Additionally, it will help us create more accurate models for predicting outcomes and prescribing actions.

Artificial Intelligence has had quite a journey starting from 1956 when the term was first coined, till today, where it is being used in every field. Deep Learning is slowly surpassing Machine Learning as the preferred method for most of the tasks involving AI, and the models that are leading this evolution are Transformers. This is going to be a series of 3 articles that will go through some ground-breaking Transformer models developed by many researchers over the past 5 years since the development of the first Transformer in 2017. We'll briefly go over transformers and 4 transformer architectures that were introduced right after transformers in this part. Note: Before we begin, let's see which tasks are performed by which models.