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High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

We study a system of hard-core bosons on a two-dimensional periodic honeycomb lattice subjected to an on-site potential with alternating signs along $y$-direction, using machine learning (ML) techniques. The model hosts a rich phase diagram…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

Density is one of the most commonly measured or estimated materials properties, especially for glasses and melts that are of significant interest to many fields, including metallurgy, geology, materials science and sustainable cements.…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Condensed Matter Physics (CMP) seeks to understand the microscopic interactions of matter at the quantum and atomistic levels, and describes how these interactions result in both mesoscopic and macroscopic properties. CMP overlaps with many…

Based on high-throughput density functional theory calculations, we evaluate the local magnetic moments and M\"ossbauer properties for Fe-based intermetallic compounds and employ machine learning to map the local crystalline environments to…

A macroscopically constrained Wang-Landau Monte Carlo method was recently proposed to calculate the joint density of states (DOS) for systems with multiple order parameters. Here we demonstrate results for a nearest-neighbor Ising…

In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…

We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…

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…

Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

DFT-based machine-learning potentials (MLPs) are now routinely trained for condensed-phase systems, but surpassing DFT accuracy remains challenging due to the cost or unavailability of periodic reference calculations. Our previous work (PRL…

A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…

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…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…

Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast compositional and configurational complexity. Here, we…