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The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…

In numerical modeling of the Earth System, many processes remain unknown or ill represented (let us quote sub-grid processes, the dependence to unknown latent variables or the non-inclusion of complex dynamics in numerical models) but…

Advances in healthcare research have significantly enhanced our understanding of disease mechanisms, diagnostic precision, and therapeutic options. Yet, lung cancer remains one of the leading causes of cancer-related mortality worldwide due…

Neural networks are powerful models that solve a variety of complex real-world problems. However, the stochastic nature of training and large number of parameters in a typical neural model makes them difficult to evaluate via inspection.…

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods…

Accurate estimation of voltage drop (IR drop) in modern Application-Specific Integrated Circuits (ASICs) is highly time and resource demanding, due to the growing complexity and the transistor density in recent technology nodes. To mitigate…

The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy and efficiency in calculating atomic energies and forces to…

A novel convolution neural network model, abbreviated NL-CNN is proposed, where nonlinear convolution is emulated in a cascade of convolution + nonlinearity layers. The code for its implementation and some trained models are made publicly…

Ionic liquids (ILs) are important solvents for sustainable processes and predicting activity coefficients (ACs) of solutes in ILs is needed. Recently, matrix completion methods (MCMs), transformers, and graph neural networks (GNNs) have…

The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learning techniques to predict and analyze the alchemical free…

This work presents a hybrid modeling approach to data-driven learning and representation of unknown physical processes and closure parameterizations. These hybrid models are suitable for situations where the mechanistic description of…

One main challenge in imbalanced graph classification is to learn expressive representations of the graphs in under-represented (minority) classes. Existing generic imbalanced learning methods, such as oversampling and imbalanced learning…

Applications of new techniques in machine learning are speeding up progress in research in various fields. In this work, we construct and evaluate a deep neural network (DNN) to be used within a Bayesian statistical framework as a faster…

Parameter Estimation (PE) and State Estimation (SE) are the most wide-spread tasks in the system engineering. They need to be done automatically, fast and frequently, as measurements arrive. Deep Learning (DL) holds the promise of tackling…

We introduce a new class of non-linear models for functional data based on neural networks. Deep learning has been very successful in non-linear modeling, but there has been little work done in the functional data setting. We propose two…

Graph neural network (GNN) is a promising approach to learning and predicting physical phenomena described in boundary value problems, such as partial differential equations (PDEs) with boundary conditions. However, existing models…