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Scientific machine learning (SciML) increasingly requires models that capture multimodal conditional uncertainty arising from ill-posed inverse problems, multistability, and chaotic dynamics. While recent work has favored highly expressive…

Deep learning algorithms excel at extracting patterns from raw data, and with large datasets, they have been very successful in computer vision and natural language applications. However, in other domains, large datasets on which to learn…

In this paper, we study a novel inference paradigm, termed as schema inference, that learns to deductively infer the explainable predictions by rebuilding the prior deep neural network (DNN) forwarding scheme, guided by the prevalent…

Modern deep learning models operating on multi-modal visual signals often rely on inductive biases that are poorly aligned with the physical processes governing signal formation, leading to brittle performance under cross-spectral and…

The interpretability of neural networks has recently received extensive attention. Previous prototype-based explainable networks involved prototype activation in both reasoning and interpretation processes, requiring specific explainable…

We introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab-initio density functional theory, wherein the electronic centers are…

Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

Machine learning techniques are now routinely encountered in research laboratories across the globe. Impressive progress has been made through ML and AI techniques with regards to large data set processing. This progress has increased the…

The recent advances in deep neural networks (DNNs) make them attractive for embedded systems. However, it can take a long time for DNNs to make an inference on resource-constrained computing devices. Model compression techniques can address…

The application of TensorFlow pre-trained models in deep learning is explored, with an emphasis on practical guidance for tasks such as image classification and object detection. The study covers modern architectures, including ResNet,…

Deep learning based methods hold state-of-the-art results in image denoising, but remain difficult to interpret due to their construction from poorly understood building blocks such as batch-normalization, residual learning, and feature…

The prediction of periodical time-series remains challenging due to various types of data distortions and misalignments. Here, we propose a novel model called Temporal embedding-enhanced convolutional neural Network (TeNet) to learn…

Techniques for understanding the functioning of complex machine learning models are becoming increasingly popular, not only to improve the validation process, but also to extract new insights about the data via exploratory analysis. Though…

Artificial Intelligence (AI) has become an exceptionally powerful tool for analyzing scientific data. In particular, attention-based architectures have demonstrated a remarkable capability to capture complex correlations and to furnish…

Deep learning is currently playing a crucial role toward higher levels of artificial intelligence. This paradigm allows neural networks to learn complex and abstract representations, that are progressively obtained by combining simpler…

Recently, with the advent of deep convolutional neural networks (DCNN), the improvements in visual saliency prediction research are impressive. One possible direction to approach the next improvement is to fully characterize the multi-scale…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Document network embedding aims at learning representations for a structured text corpus i.e. when documents are linked to each other. Recent algorithms extend network embedding approaches by incorporating the text content associated with…

Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation,…