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Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

We review recent machine-learning (ML) approaches for point defects in non-metallic materials, with an emphasis on defect formation energies. Existing studies largely fall into two categories: direct ML models that predict defect energetics…

Quantum machine learning (QML) shows promise for analyzing quantum data. A notable example is the use of quantum convolutional neural networks (QCNNs), implemented as specific types of quantum circuits, to recognize phases of matter. In…

Quantum Federated Learning (QFL) has gained significant attention due to quantum computing and machine learning advancements. As the demand for QFL continues to surge, there is a pressing need to comprehend its intricacies in distributed…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Systems that rely on Machine Learning (ML systems) have differing demands on system quality compared to traditional systems. Such quality demands, known as non-functional requirements (NFRs), may differ in their definition, scope, and…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

While reinforcement learning from scratch has shown impressive results in solving sequential decision-making tasks with efficient simulators, real-world applications with expensive interactions require more sample-efficient agents.…

The architecture of a neural network and the selection of its activation function are both fundamental to its performance. Equally vital is ensuring these two elements are well-matched, as their alignment is key to achieving effective…

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…

Machine Learning Workflows (MLWfs) have become essential and a disruptive approach in problem-solving over several industries. However, the development process of MLWfs may be complicated, hard to achieve, time-consuming, and error-prone.…

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine…

Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…

Recent advancements in quantum computing (QC) and machine learning (ML) have sparked considerable interest in the integration of these two cutting-edge fields. Among the various ML techniques, reinforcement learning (RL) stands out for its…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Over the recent years, the field of robotics has been undergoing a transformative paradigm shift from fixed, single-task, domain-specific solutions towards adaptive, multi-function, general-purpose agents, capable of operating in complex,…

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…

Machine Learning (ML) is one of the most exciting and dynamic areas of modern research and application. The purpose of this review is to provide an introduction to the core concepts and tools of machine learning in a manner easily…

Meshfree particle methods, such as Smoothed Particle Hydrodynamics (SPH) and the Moving Particle Semi-Implicit (MPS) method, are widely used to simulate complex free-surface and multiphase flows. A key challenge in these methods is the…