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The customizable nature of deep learning models have allowed them to be successful predictors in various disciplines. These models are often trained with respect to thousands or millions of instances for complicated problems, but the…

This paper proposes a new topology optimization method that applies a convolutional neural network (CNN), which is one deep learning technique for topology optimization problems. Using this method, we acquire a structure with a little…

Recently, persistent homology has had tremendous success in biomolecular data analysis. It works by examining the topological relationship or connectivity of a group of atoms in a molecule at a variety of scales, then rendering a family of…

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…

Machine learning has emerged as a potent computational tool for expediting research and development in solid oxide fuel cell electrodes. The effective application of machine learning for performance prediction requires transforming…

Predicting protein properties is paramount for biological and medical advancements. Current protein engineering mutates on a typical protein, called the wild-type, to construct a family of homologous proteins and study their properties.…

Understanding the flexibility of protein-nucleic acid complexes, often characterized by atomic B-factors, is essential for elucidating their structure, dynamics, and functions, such as reactivity and allosteric pathways. Traditional models…

We propose excess Gibbs free energy graph neural networks (GE-GNNs) for predicting composition-dependent activity coefficients of binary mixtures. The GE-GNN architecture ensures thermodynamic consistency by predicting the molar excess…

We present a physics-inspired neural network (PINN) model for direct prediction of hydrodynamic forces and torques experienced by individual particles in stationary beds of randomly distributed spheres. In line with our findings, it has…

Graph neural network (GNN) architectures have emerged as promising force field models, exhibiting high accuracy in predicting complex energies and forces based on atomic identities and Cartesian coordinates. To expand the applicability of…

Deep learning has made significant progress in protein structure prediction, advancing the development of computational biology. However, despite the high accuracy achieved in predicting single-chain structures, a significant number of…

Protein folding is one of the age-old biological problems that refers to the mechanism of understanding and predicting how a protein's linear sequence of amino acids folds into its specific three dimensional structure.This structure is…

The accurate determination of electron properties is fundamental to low-temperature plasma simulations, necessitating precise solutions to the spatially inhomogeneous electron Boltzmann equation (EBE). This work explores the use of…

We present an analysis of the role of global topology on the structural stability of folded proteins in thermal equilibrium with a heat bath. For a large class of single domain proteins, we compute the harmonic spectrum within the Gaussian…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

Predictions of nuclear properties far from measured data are inherently imprecise because of uncertainties in our knowledge of nuclear forces and in our treatment of quantum many-body effects in strongly-interacting systems. While the model…

Tumour heterogeneity in breast cancer poses challenges in predicting outcome and response to therapy. Spatial transcriptomics technologies may address these challenges, as they provide a wealth of information about gene expression at the…

The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…

We scrutinize the structural and operational aspects of deep learning models, particularly focusing on the nuances of learnable parameters (weight) statistics, distribution, node interaction, and visualization. By establishing correlations…