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We propose an empirical approach centered on the spectral dynamics of weights -- the behavior of singular values and vectors during optimization -- to unify and clarify several phenomena in deep learning. We identify a consistent bias in…

Prediction and control of chemical mixing are vital for many scientific areas such as subsurface reactive transport, climate modeling, combustion, epidemiology, and pharmacology. Due to the complex nature of mixing in heterogeneous and…

Many organizations rely on data from government and third-party sources, and those sources rarely follow the same data formatting. This introduces challenges in integrating data from multiple sources or aligning external sources with…

For multilayer materials in thin substrate systems, interfacial failure is one of the most challenges. The traction-separation relations (TSR) quantitatively describe the mechanical behavior of a material interface undergoing openings,…

Beginning from a basic neural-network architecture, we test the potential benefits offered by a range of advanced techniques for machine learning, in particular deep learning, in the context of a typical classification problem encountered…

Large-scale supervised classification algorithms, especially those based on deep convolutional neural networks (DCNNs), require vast amounts of training data to achieve state-of-the-art performance. Decreasing this data requirement would…

Is a deep learning model capable of understanding systems governed by certain first principle laws by only observing the system's output? Can deep learning learn the underlying physics and honor the physics when making predictions? The…

The extreme multi-label classification~(XMC) task involves learning a classifier that can predict from a large label set the most relevant subset of labels for a data instance. While deep neural networks~(DNNs) have demonstrated remarkable…

With the proliferation of mobile devices and the Internet of Things, deep learning models are increasingly deployed on devices with limited computing resources and memory, and are exposed to the threat of adversarial noise. Learning deep…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

Traditional machine learning assumes samples in tabular data to be independent and identically distributed (i.i.d). This assumption may miss useful information within and between sample relationships in representation learning. This paper…

Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Analyzing and evaluating students' progress in any learning environment is stressful and time consuming if done using traditional analysis methods. This is further exasperated by the increasing number of students due to the shift of focus…

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Tabular datasets are ubiquitous in data science applications. Given their importance, it seems natural to apply state-of-the-art deep learning algorithms in order to fully unlock their potential. Here we propose neural network models that…

The ability to identify stock market trends has obvious advantages for investors. Buying stock on an upward trend (as well as selling it in case of downward movement) results in profit. Accordingly, the start and end-points of the trend are…

Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…

In this paper, we present a novel learning approach based on Neurovectors, an innovative paradigm that structures information through interconnected nodes and vector relationships for tabular data processing. Unlike traditional artificial…