Related papers: A Neural Network Approach to Predict Gibbs Free En…

Climate models play a critical role in understanding and projecting climate change. Due to their complexity, their horizontal resolution of about 40-100 km remains too coarse to resolve processes such as clouds and convection, which need to…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

Accurate uncertainty quantification in graph neural networks (GNNs) is essential, especially in high-stakes domains where GNNs are frequently employed. Conformal prediction (CP) offers a promising framework for quantifying uncertainty by…

Most power systems' approaches are currently tending towards stochastic and probabilistic methods due to the high variability of renewable sources and the stochastic nature of loads. Conventional power flow (PF) approaches such as…

In recent years, improvements in Deep Learning (DL) techniques towards Gravitational Wave (GW) astronomy have led to a significant rise in the development of various classification algorithms that have been successfully employed to extract…

We propose Gibbs-Duhem-informed neural networks for the prediction of binary activity coefficients at varying compositions. That is, we include the Gibbs-Duhem equation explicitly in the loss function for training neural networks, which is…

Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive…

We introduce the use of Crystal Graph Convolutional Neural Networks (CGCNN), Fully Connected Neural Networks (FCNN) and XGBoost to predict thermoelectric properties. The dataset for the CGCNN is independent of Density Functional Theory…

The promise of chemical computation lies in controlling systems incompatible with traditional electronic micro-controllers, with applications in synthetic biology and nano-scale manufacturing. Computation is typically embedded in…

Using machine learning, we explore the utility of various deep neural networks (NN) when applied to high harmonic generation (HHG) scenarios. First, we train the NNs to predict the time-dependent dipole and spectra of HHG emission from…

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…

The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…

Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…

Temperature dependence of the neutron-nucleus interaction is known as the Doppler broadening of the cross-sections. This is a well-known effect due to the thermal motion of the target nuclei that occurs in the neutron-nucleus interaction.…

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…

Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…

Thomson scattering (TS) diagnostics provide reliable, minimally perturbative measurements of fundamental plasma parameters, such as electron density ($n_e$) and electron temperature ($T_e$). Deep neural networks can provide accurate…

Accurate dynamic models are crucial for many robotic applications. Traditional approaches to deriving these models are based on the application of Lagrangian or Newtonian mechanics. Although these methods provide a good insight into the…

Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES) remains prohibitive for high-throughput searches. We…

This study presents novel predictive models using Graph Neural Networks (GNNs) for simulating thermal dynamics in Laser Powder Bed Fusion (L-PBF) processes. By developing and validating Single-Laser GNN (SL-GNN) and Multi-Laser GNN (ML-GNN)…