相关论文: Machine Learned Force Fields: Fundamentals, its re…

While machine learning (ML) has found multiple applications in photonics, traditional "black box" ML models typically require prohibitively large training data sets. Generation of such data, as well as the training processes themselves,…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such…

Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to…

Modelling the behaviour of highly nonlinear dynamical systems with robust uncertainty quantification is a challenging task which typically requires approaches specifically designed to address the problem at hand. We introduce a…

In recent years, machine learning has emerged as a powerful computational tool and novel problem-solving perspective for physics, offering new avenues for studying strongly interacting QCD matter properties under extreme conditions. This…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

The feature vector mapping used to represent chemical systems is a key factor governing the superior data-efficiency of kernel based quantum machine learning (QML) models applicable throughout chemical compound space. Unfortunately, the…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

A machine learning (ML) feature network is a graph that connects ML features in learning tasks based on their similarity. This network representation allows us to view feature vectors as functions on the network. By leveraging function…

The rise of foundation models -- large, pretrained machine learning models that can be finetuned to a variety of tasks -- has revolutionized the fields of natural language processing and computer vision. In high-energy physics, the question…

Quantum machine learning (QML) sits at the intersection of quantum computing and classical machine learning, offering the prospect of new computational paradigms and advantages for processing complex data. This chapter introduces the…

Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…

Machine learning techniques applied to chemical reactions has a long history. The present contribution discusses applications ranging from small molecule reaction dynamics to platforms for reaction planning. ML-based techniques can be of…

Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…

Machine learning is at the heart of managing the real-world problems associated with massive data. With the success of neural networks on such large-scale problems, more research in machine learning is being conducted now than ever before.…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…