相关论文: Foundation Models for Atomistic Simulation of Chem…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…

The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

This review explores the potential of foundation models to advance laboratory automation in the materials and chemical sciences. It emphasizes the dual roles of these models: cognitive functions for experimental planning and data analysis,…

Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…

Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately model molecular and crystalline systems…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomistic simulation studies not requiring an explicit treatment…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…